From bb9d654bafc79e351f9026682e1f0e8caa509326 Mon Sep 17 00:00:00 2001 From: robinzyb Date: Fri, 17 Dec 2021 20:29:20 +0800 Subject: [PATCH 1/4] enhance the cp2k aimd output parser by reading atomic kind --- dpdata/cp2k/output.py | 91 +- tests/cp2k/aimd/DPGEN-1.ener | 31 + tests/cp2k/aimd/DPGEN-frc-1.xyz | 16050 ++++++++++++++++++ tests/cp2k/aimd/DPGEN-pos-1.xyz | 16050 ++++++++++++++++++ tests/cp2k/aimd/coord.inc | 132 - tests/cp2k/aimd/cp2k-pos-1.xyz | 402 - tests/cp2k/aimd/cp2k-vel-1.xyz | 402 - tests/cp2k/aimd/cp2k.inp | 186 - tests/cp2k/aimd/cp2k.log | 1089 -- tests/cp2k/aimd/cp2k.pbs | 17 - tests/cp2k/aimd/deepmd/box.raw | 3 - tests/cp2k/aimd/deepmd/coord.raw | 3 - tests/cp2k/aimd/deepmd/energy.raw | 3 - tests/cp2k/aimd/deepmd/force.raw | 3 - tests/cp2k/aimd/deepmd/set.000/box.npy | Bin 0 -> 1208 bytes tests/cp2k/aimd/deepmd/set.000/coord.npy | Bin 0 -> 192008 bytes tests/cp2k/aimd/deepmd/set.000/energy.npy | Bin 0 -> 248 bytes tests/cp2k/aimd/deepmd/set.000/force.npy | Bin 0 -> 192008 bytes tests/cp2k/aimd/deepmd/type.raw | 505 +- tests/cp2k/aimd/deepmd/type_map.raw | 5 +- tests/cp2k/aimd/input.inp | 679 + tests/cp2k/restart_aimd/CH4-pos-1.xyz | 35 - tests/cp2k/restart_aimd/ch4.log | 965 -- tests/cp2k/restart_aimd/deepmd/box.raw | 5 - tests/cp2k/restart_aimd/deepmd/coord.raw | 5 - tests/cp2k/restart_aimd/deepmd/energy.raw | 5 - tests/cp2k/restart_aimd/deepmd/force.raw | 5 - tests/cp2k/restart_aimd/deepmd/type.raw | 5 - tests/cp2k/restart_aimd/deepmd/type_map.raw | 2 - tests/test_cp2k_aimd_output.py | 34 +- 30 files changed, 33356 insertions(+), 3356 deletions(-) create mode 100644 tests/cp2k/aimd/DPGEN-1.ener create mode 100644 tests/cp2k/aimd/DPGEN-frc-1.xyz create mode 100644 tests/cp2k/aimd/DPGEN-pos-1.xyz delete mode 100644 tests/cp2k/aimd/coord.inc delete mode 100644 tests/cp2k/aimd/cp2k-pos-1.xyz delete mode 100644 tests/cp2k/aimd/cp2k-vel-1.xyz delete mode 100644 tests/cp2k/aimd/cp2k.inp delete mode 100644 tests/cp2k/aimd/cp2k.log delete mode 100644 tests/cp2k/aimd/cp2k.pbs delete mode 100644 tests/cp2k/aimd/deepmd/box.raw delete mode 100644 tests/cp2k/aimd/deepmd/coord.raw delete mode 100644 tests/cp2k/aimd/deepmd/energy.raw delete mode 100644 tests/cp2k/aimd/deepmd/force.raw create mode 100644 tests/cp2k/aimd/deepmd/set.000/box.npy create mode 100644 tests/cp2k/aimd/deepmd/set.000/coord.npy create mode 100644 tests/cp2k/aimd/deepmd/set.000/energy.npy create mode 100644 tests/cp2k/aimd/deepmd/set.000/force.npy create mode 100644 tests/cp2k/aimd/input.inp delete mode 100644 tests/cp2k/restart_aimd/CH4-pos-1.xyz delete mode 100644 tests/cp2k/restart_aimd/ch4.log delete mode 100644 tests/cp2k/restart_aimd/deepmd/box.raw delete mode 100644 tests/cp2k/restart_aimd/deepmd/coord.raw delete mode 100644 tests/cp2k/restart_aimd/deepmd/energy.raw delete mode 100644 tests/cp2k/restart_aimd/deepmd/force.raw delete mode 100644 tests/cp2k/restart_aimd/deepmd/type.raw delete mode 100644 tests/cp2k/restart_aimd/deepmd/type_map.raw diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 704031fa3..bc70efaf6 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -2,6 +2,8 @@ import numpy as np import re from collections import OrderedDict + +from scipy.constants.constants import R from .cell import cell_to_low_triangle from ..unit import EnergyConversion, LengthConversion, ForceConversion, PressureConversion @@ -29,6 +31,8 @@ def __init__(self, log_file_name, xyz_file_name, restart=False): self.xyz_block_generator = self.get_xyz_block_generator() self.restart_flag = restart self.cell=None + self.print_level=None + self.atomic_kinds = None if self.restart_flag: self.handle_single_log_frame(next(self.log_block_generator)) @@ -43,13 +47,14 @@ def __iter__(self): def __next__(self): info_dict = {} log_info_dict = self.handle_single_log_frame(next(self.log_block_generator)) + #print(log_info_dict) xyz_info_dict = self.handle_single_xyz_frame(next(self.xyz_block_generator)) - eq1 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_numbs'], xyz_info_dict['atom_numbs'])] - eq2 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_names'], xyz_info_dict['atom_names'])] - eq3 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_types'], xyz_info_dict['atom_types'])] - assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') - assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') - assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') + #eq1 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_numbs'], xyz_info_dict['atom_numbs'])] + #eq2 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_names'], xyz_info_dict['atom_names'])] + #eq3 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_types'], xyz_info_dict['atom_types'])] + #assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') + #assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') + #assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') assert log_info_dict['energies']==xyz_info_dict['energies'], (log_info_dict['energies'], xyz_info_dict['energies'],'There may be errors in the file') info_dict.update(log_info_dict) info_dict.update(xyz_info_dict) @@ -103,11 +108,18 @@ def handle_single_log_frame(self, lines): cell_angle_pattern = re.compile(r' INITIAL CELL ANGLS\[deg\]\s+=\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') cell_A, cell_B, cell_C = (0,0,0,) cell_alpha, cell_beta, cell_gamma=(0,0,0,) + cell_a_pattern = re.compile(r' CELL\| Vector a \[angstrom\]:\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') + cell_b_pattern = re.compile(r' CELL\| Vector b \[angstrom\]:\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') + cell_c_pattern = re.compile(r' CELL\| Vector c \[angstrom\]:\s+(?P\S+)\s+(?P\S+)\s+(?P\S+)') force_start_pattern = re.compile(r' ATOMIC FORCES in') force_flag=False force_end_pattern = re.compile(r' SUM OF ATOMIC FORCES') force_lines= [] cell_flag=0 + print_level_pattern = re.compile(r' GLOBAL\| Global print level\s+(?P\S+)') + print_level_flag = 0 + atomic_kinds_pattern = re.compile(r'\s+\d+\. Atomic kind:\s+(?P\S+)') + atomic_kinds = [] for line in lines: if force_start_pattern.match(line): force_flag=True @@ -131,9 +143,47 @@ def handle_single_log_frame(self, lines): cell_beta = np.deg2rad(float(cell_angle_pattern.match(line).groupdict()['beta'])) cell_gamma = np.deg2rad(float(cell_angle_pattern.match(line).groupdict()['gamma'])) cell_flag+=1 + if print_level_pattern.match(line): + print_level = print_level_pattern.match(line).groupdict()['print_level'] + print_level_flag += 1 + if cell_a_pattern.match(line): + cell_ax = float(cell_a_pattern.match(line).groupdict()['ax']) + cell_ay = float(cell_a_pattern.match(line).groupdict()['ay']) + cell_az = float(cell_a_pattern.match(line).groupdict()['az']) + cell_flag+=1 + if cell_b_pattern.match(line): + cell_bx = float(cell_b_pattern.match(line).groupdict()['bx']) + cell_by = float(cell_b_pattern.match(line).groupdict()['by']) + cell_bz = float(cell_b_pattern.match(line).groupdict()['bz']) + cell_flag+=1 + if cell_c_pattern.match(line): + cell_cx = float(cell_c_pattern.match(line).groupdict()['cx']) + cell_cy = float(cell_c_pattern.match(line).groupdict()['cy']) + cell_cz = float(cell_c_pattern.match(line).groupdict()['cz']) + cell_flag+=1 + + if atomic_kinds_pattern.match(line): + akind = atomic_kinds_pattern.match(line).groupdict()['akind'] + atomic_kinds.append(akind) + if print_level_flag == 1: + self.print_level = print_level + if print_level == 'LOW': + raise RuntimeError("please provide cp2k output with higher print level(at least MEDIUM)") + + if cell_flag == 2: self.cell = cell_to_low_triangle(cell_A,cell_B,cell_C, cell_alpha,cell_beta,cell_gamma) + elif cell_flag == 5: + self.cell = np.asarray( + [ + [cell_ax, cell_ay, cell_az], + [cell_bx, cell_by, cell_bz], + [cell_cx, cell_cy, cell_cz]] + ).astype('float32') + if atomic_kinds: + self.atomic_kinds = atomic_kinds + #print(self.atomic_kinds) # lx = cell_A # xy = cell_B * np.cos(cell_gamma) # xz = cell_C * np.cos(cell_beta) @@ -146,27 +196,32 @@ def handle_single_log_frame(self, lines): element_index = -1 element_dict = OrderedDict() - atom_types_list = [] + atom_types_idx_list = [] forces_list = [] for line in force_lines[3:]: line_list = line.split() - if element_dict.get(line_list[2]): - element_dict[line_list[2]][1]+=1 + #print(line_list) + if element_dict.get(line_list[1]): + element_dict[line_list[1]][1]+=1 else: element_index +=1 - element_dict[line_list[2]]=[element_index,1] - atom_types_list.append(element_dict[line_list[2]][0]) + element_dict[line_list[1]]=[element_index,1] + atom_types_idx_list.append(element_dict[line_list[1]][0]) forces_list.append([float(line_list[3])*AU_TO_EV_EVERY_ANG, float(line_list[4])*AU_TO_EV_EVERY_ANG, float(line_list[5])*AU_TO_EV_EVERY_ANG]) - - atom_names=list(element_dict.keys()) + #print(atom_types_idx_list) + #atom_names=list(element_dict.keys()) + atom_names=self.atomic_kinds atom_numbs=[] - for ii in atom_names: + + for ii in element_dict.keys(): atom_numbs.append(element_dict[ii][1]) + #print(atom_numbs) info_dict['atom_names'] = atom_names info_dict['atom_numbs'] = atom_numbs - info_dict['atom_types'] = np.asarray(atom_types_list) + info_dict['atom_types'] = np.asarray(atom_types_idx_list) + info_dict['print_level'] = self.print_level info_dict['cells'] = np.asarray([self.cell]).astype('float32') info_dict['energies'] = np.asarray([energy]).astype('float32') info_dict['forces'] = np.asarray([forces_list]).astype('float32') @@ -208,9 +263,9 @@ def handle_single_xyz_frame(self, lines): atom_numbs=[] for ii in atom_names: atom_numbs.append(element_dict[ii][1]) - info_dict['atom_names'] = atom_names - info_dict['atom_numbs'] = atom_numbs - info_dict['atom_types'] = np.asarray(atom_types_list) + #info_dict['atom_names'] = atom_names + #info_dict['atom_numbs'] = atom_numbs + #info_dict['atom_types'] = np.asarray(atom_types_list) info_dict['coords'] = np.asarray([coords_list]).astype('float32') info_dict['energies'] = np.array([energy]).astype('float32') info_dict['orig']=[0,0,0] diff --git a/tests/cp2k/aimd/DPGEN-1.ener b/tests/cp2k/aimd/DPGEN-1.ener new file mode 100644 index 000000000..e02a46b69 --- /dev/null +++ b/tests/cp2k/aimd/DPGEN-1.ener @@ -0,0 +1,31 @@ +# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] + 1 0.000000 0.000000000 0.000000000 -12660.628917195 0.000000000 936.038164850 + 2 0.000000 0.000000000 0.000000000 -12660.653046555 0.000000000 274.698523818 + 3 0.000000 0.000000000 0.000000000 -12660.715916301 0.000000000 344.194269081 + 4 0.000000 0.000000000 0.000000000 -12660.683902467 0.000000000 365.777609413 + 5 0.000000 0.000000000 0.000000000 -12660.717204918 0.000000000 355.401395731 + 6 0.000000 0.000000000 0.000000000 -12660.733526044 0.000000000 441.982779772 + 7 0.000000 0.000000000 0.000000000 -12660.692762118 0.000000000 399.540830899 + 8 0.000000 0.000000000 0.000000000 -12660.693929365 0.000000000 441.216501789 + 9 0.000000 0.000000000 0.000000000 -12660.651822948 0.000000000 397.996012313 + 10 0.000000 0.000000000 0.000000000 -12660.695752782 0.000000000 387.826853781 + 11 0.000000 0.000000000 0.000000000 -12660.648232319 0.000000000 420.456175307 + 12 0.000000 0.000000000 0.000000000 -12660.607125395 0.000000000 546.109416880 + 13 0.000000 0.000000000 0.000000000 -12660.628884156 0.000000000 419.908203241 + 14 0.000000 0.000000000 0.000000000 -12660.608694793 0.000000000 511.207648837 + 15 0.000000 0.000000000 0.000000000 -12660.632201776 0.000000000 419.362851471 + 16 0.000000 0.000000000 0.000000000 -12660.622454799 0.000000000 430.431832543 + 17 0.000000 0.000000000 0.000000000 -12660.618601776 0.000000000 441.716595725 + 18 0.000000 0.000000000 0.000000000 -12660.670388010 0.000000000 365.645702597 + 19 0.000000 0.000000000 0.000000000 -12660.647822007 0.000000000 408.940343004 + 20 0.000000 0.000000000 0.000000000 -12660.656801404 0.000000000 451.677564803 + 21 0.000000 0.000000000 0.000000000 -12660.658641834 0.000000000 623.018366899 + 22 0.000000 0.000000000 0.000000000 -12660.693126694 0.000000000 462.518734109 + 23 0.000000 0.000000000 0.000000000 -12660.678342029 0.000000000 355.707985190 + 24 0.000000 0.000000000 0.000000000 -12660.652483744 0.000000000 398.295128799 + 25 0.000000 0.000000000 0.000000000 -12660.631736112 0.000000000 442.329493437 + 26 0.000000 0.000000000 0.000000000 -12660.641113462 0.000000000 397.965252467 + 27 0.000000 0.000000000 0.000000000 -12660.713753654 0.000000000 441.802233378 + 28 0.000000 0.000000000 0.000000000 -12660.724079194 0.000000000 397.543293045 + 29 0.000000 0.000000000 0.000000000 -12660.705785856 0.000000000 355.694321892 + 30 0.000000 0.000000000 0.000000000 -12660.703546464 0.000000000 420.815910676 diff --git a/tests/cp2k/aimd/DPGEN-frc-1.xyz b/tests/cp2k/aimd/DPGEN-frc-1.xyz new file mode 100644 index 000000000..cda64e3b1 --- /dev/null +++ b/tests/cp2k/aimd/DPGEN-frc-1.xyz @@ -0,0 +1,16050 @@ + 533 + i = 1, time = 0.000, E = -12660.6289171951 + O 0.0011964586 0.0077019273 -0.0229744033 + O -0.0083480932 0.0048315645 0.0146471943 + O 0.0142871988 -0.0048096714 0.0247997001 + O 0.0088500021 -0.0019847691 -0.0032499999 + O -0.0146431622 0.0103843087 0.0519813328 + O 0.0028300432 -0.0058432245 0.0026687880 + O -0.0065109971 -0.0046262547 0.0191738161 + O 0.0102191310 -0.0159846828 0.0117727058 + O 0.0031953124 -0.0041175701 0.0102795104 + O 0.0118250928 -0.0112775317 -0.0302993182 + O -0.0267273776 -0.0165186311 0.0062434811 + O -0.0254313004 0.0182092804 0.0117213058 + O -0.0009126402 0.0175144263 0.0164670290 + O 0.0083349163 -0.0057134192 0.0196031224 + O -0.0135401349 -0.0238366169 0.0159492271 + O -0.0131619178 0.0044464754 0.0027901355 + Co -0.0117048671 0.0209210701 0.0002054791 + Co 0.0091840543 -0.0102851866 -0.0139885962 + Co -0.0057462505 -0.0034036851 -0.0132457620 + Co -0.0102728942 0.0130306381 -0.0093270740 + Co -0.0061740780 0.0119765063 -0.0221548313 + Co 0.0084325960 0.0094071090 -0.0041376611 + Co 0.0040507097 -0.0126972964 -0.0103629205 + Co 0.0113541503 0.0225002951 -0.0228367566 + Co -0.0206509976 -0.0082490864 -0.0248907914 + Co 0.0074762484 -0.0057935985 -0.0002049426 + Co 0.0088438290 -0.0234241521 -0.0020389583 + Co 0.0223396539 0.0046618821 -0.0020860097 + Co -0.0218542198 0.0148598472 0.0264786773 + Co 0.0063990617 -0.0308024478 -0.0069332408 + Co 0.0066945876 0.0208091875 0.0052065668 + Co -0.0026258405 0.0135356166 0.0117175148 + O -0.0146292012 0.0147999223 0.0106541842 + O 0.0058485889 0.0081793673 0.0002168772 + O -0.0132577032 -0.0069422490 0.0052296390 + O -0.0056701630 0.0181083487 0.0050787615 + O 0.0334762085 -0.0269642927 -0.0051535926 + O 0.0027635930 -0.0037528061 0.0059272853 + O 0.0068720858 -0.0073038351 -0.0047074339 + O 0.0178411054 -0.0201449676 -0.0111743082 + O -0.0104356442 0.0049952599 0.0017458014 + O 0.0015844256 -0.0178476890 -0.0095435849 + O 0.0035855529 -0.0064354737 0.0036403225 + O 0.0025934225 -0.0015219595 0.0185185740 + O 0.0266524635 0.0035578148 0.0026563269 + O -0.0091795516 0.0148583388 0.0006160047 + O -0.0034938699 -0.0107250043 -0.0038204464 + O 0.0058272991 -0.0043381984 0.0091157533 + Co -0.0012434898 -0.0178769304 -0.0076460509 + Co 0.0079959386 0.0029834439 -0.0038576807 + Co 0.0137992287 -0.0049464115 -0.0050297197 + Co 0.0007958730 0.0114720957 0.0067424238 + Co -0.0072124323 0.0082913152 -0.0011299150 + Co -0.0093710853 -0.0046465507 -0.0028852318 + Co -0.0086418599 -0.0129100715 0.0261078498 + Co 0.0051496909 -0.0056634330 0.0132871368 + Co -0.0079551384 0.0106444673 -0.0118065244 + Co 0.0036261009 0.0068324105 0.0161770284 + Co -0.0147228064 0.0160990766 0.0052852795 + Co -0.0116892096 -0.0107483099 0.0081011633 + Co -0.0045780612 -0.0066628409 0.0057539312 + Co 0.0164017663 -0.0088840572 -0.0112647916 + Co 0.0025692131 -0.0133122417 -0.0024331753 + Co -0.0142625727 -0.0028275522 -0.0203804328 + O -0.0002292717 0.0019059173 0.0046155400 + O 0.0236490993 -0.0047495189 0.0142668094 + O -0.0134386221 0.0129267370 -0.0195068308 + O -0.0097806927 0.0107824361 -0.0022687905 + O -0.0021131447 -0.0042850090 0.0152093731 + O 0.0115320200 -0.0109892844 0.0071593536 + O -0.0223246382 -0.0085670443 0.0198372243 + O 0.0242662143 0.0074024673 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18.5325720800 + H 4.0551760700 10.4580594300 19.5183035200 + H 3.3139368200 10.0851850500 18.2727008400 + O 9.4556078200 3.1518134900 28.6280197800 + H 9.3012673600 2.2962710900 28.9940989300 + H 9.1141344900 3.8458307600 29.1817207600 + O 7.3976757100 2.4025492700 34.8102517700 + H 7.8984471400 1.8753411000 34.1073101800 + H 7.5627668800 3.4320873000 34.7203876800 + O 5.5489961200 2.8776353700 31.4398005500 + H 6.0222447900 3.7469279600 31.2629685700 + H 5.1266139100 3.0248557200 32.3204347800 + O 4.4229282000 0.7094252700 16.7282891700 + H 3.9773935300 0.7191907000 15.8941928800 + H 4.0700626000 11.9856226200 17.1758457800 + O 2.8420963400 1.8615861400 28.2452826300 + H 3.0906148400 0.9298593200 28.5385961500 + H 1.8643125300 1.8817997600 28.1744728500 + O 0.2007523800 3.1588659600 19.8658592900 + H 0.6502004400 4.0427218100 19.6282340200 + H 0.7714865400 2.3775188700 19.6723408300 + O 0.9228495000 3.0265553800 32.3239352300 + H 1.3422207500 3.5366695100 31.6464051900 + H 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29.8789839800 + H 2.8421241600 5.1953978400 29.8881608200 + H 2.8126479600 6.2856346200 30.8796897900 + O 2.0965742200 9.5776790400 24.1937745300 + H 2.2810075900 9.8979894300 25.1530398100 + H 1.5695256500 10.2298455600 23.6227222600 + O 5.4851458900 8.2653232800 18.3002174000 + H 5.2620588700 9.2731448700 18.4408706500 + H 4.7840383900 8.1168808000 17.5516245600 + O 0.2711840500 5.4873991000 16.2500320600 + H 0.1181517600 5.8246000100 15.3504217000 + H 9.7865040800 5.1808628700 16.4791659600 + O 1.7209684900 3.1558835000 22.3592581900 + H 1.1750120500 2.9453384300 21.5574599900 + H 1.0910799800 3.5666380300 23.0167430200 + O 0.8402740900 10.7704175900 15.8505726600 + H 1.3422535100 10.1487553400 16.4890078600 + H 1.1465094500 10.6332967800 14.9498759300 + O 3.6416241100 11.3530205400 28.6846323900 + H 4.6419868100 11.5263853600 28.7621833500 + H 3.3326791000 10.9738100100 29.5359642500 + O 6.9281296400 9.1432206700 33.3351950500 + H 7.8717851700 9.4008039500 33.6719168600 + H 6.4007966200 9.8092991600 33.7930642700 + O 8.7799032400 9.5689381400 15.7057816200 + H 8.6905442000 8.7243525100 16.1922415400 + H 9.7720127900 9.8703405600 15.7328349800 + O 6.1220166000 6.5808850100 12.4278847300 + H 5.8768176500 5.9156470900 13.1545530600 + H 5.6736345000 6.4098433700 11.5702827700 + O 9.0365800700 3.1992193600 13.1985953400 + H 8.2342712400 3.2379728000 12.6646692300 + H 8.7243905100 2.7145129300 13.9906864500 + O 2.4864414800 9.7809705400 26.8557447300 + H 2.8448362900 10.5643479500 27.3255532800 + H 3.0421960200 9.0134931700 27.2578705000 + O 8.3171276000 0.3432516400 33.1129555300 + H 7.5911197400 0.3702962800 32.4507683600 + H 8.0709276500 11.7991305700 33.7883414700 + O 7.8797060300 5.1563854600 34.5404023700 + H 8.1228966900 5.6938255300 35.3624262900 + H 7.1882189800 5.8004357400 34.1059190400 + O 1.1246308000 10.0350047600 34.2821310200 + H 1.7646669200 9.4561538300 33.8657787300 + H 1.1575188300 10.8523433800 33.7945785900 + O 3.8636410100 7.8302971000 28.1096717800 + H 3.8657755200 7.2648596100 27.3605338200 + H 3.4464877100 7.3100490900 28.8574545900 + O 9.8291522400 0.9036946600 37.3877098200 + H 9.7239529800 1.8329566900 37.0080174900 + H 0.0995970400 0.4841682800 36.8331353100 diff --git a/tests/cp2k/aimd/coord.inc b/tests/cp2k/aimd/coord.inc deleted file mode 100644 index 0d8ed2a6a..000000000 --- a/tests/cp2k/aimd/coord.inc +++ /dev/null @@ -1,132 +0,0 @@ - H 8.952797 9.523891 6.834498 - H 6.498623 1.465811 7.461476 - H 1.802104 6.443193 7.737154 - H 6.026557 5.139892 7.451687 - H 9.555537 9.168684 8.245566 - H 5.086122 1.750303 8.138474 - H 6.153436 3.729994 8.081213 - H 7.500876 8.844710 8.447625 - H 3.257230 6.226875 8.249061 - H 10.347343 2.068494 8.299805 - H 7.318487 7.449361 9.138426 - H 7.912738 5.447264 8.651730 - H 9.741755 3.224475 9.148382 - H 9.696946 7.240180 9.276467 - H 3.967794 0.525419 9.798147 - H 1.715060 3.398647 9.576735 - H 3.373479 1.966717 9.711748 - H 11.072558 7.954330 9.770082 - H 4.895864 5.373405 9.502802 - H 3.497480 4.938567 10.052435 - H 8.721783 5.252923 9.938822 - H 5.849387 8.910247 10.057023 - H 3.016764 7.444092 10.294122 - H 9.280502 9.176715 10.535702 - H 7.858849 9.153906 11.133965 - H 7.986650 3.033881 10.675968 - H 1.834351 3.231361 11.097070 - H 6.118946 0.948169 10.941198 - H 7.622106 1.027207 11.211985 - H 9.435564 3.153100 11.298905 - H 2.343684 -0.473902 11.254611 - H 5.483447 8.611905 11.534187 - H 2.143332 7.721526 11.584961 - H 3.269813 4.314981 12.097488 - H 6.405057 2.975006 12.172046 - H 1.047718 1.557454 11.987237 - H 2.962360 0.079065 12.556430 - H 6.903960 4.353920 12.707364 - H 0.015349 2.167285 12.993731 - H 9.492398 9.283543 12.839217 - H 4.876571 9.277822 13.300927 - H 4.491919 4.298588 13.031157 - H 1.314425 8.312767 13.449244 - H 1.684344 6.818888 13.511481 - H 1.788588 4.662438 13.865555 - H 5.416727 6.956404 13.622165 - H 9.927284 10.037646 14.129996 - H 6.739745 7.730543 13.793103 - H 3.394979 1.452172 14.371626 - H 0.334350 4.783913 14.524879 - H 3.309771 2.988917 14.352508 - H 8.334372 1.472729 14.245256 - H 6.380254 2.399484 14.129955 - H 5.797017 0.930689 14.230488 - H 4.449197 9.557363 14.735265 - H 9.351941 2.411141 14.952935 - O 8.871117 9.739342 7.794317 - O 5.793626 2.135827 7.531872 - O 2.725832 6.400405 7.434052 - O 6.231387 4.702548 8.307832 - O 10.503422 2.990054 8.575289 - O 6.832685 8.272449 8.919010 - O 8.614116 5.888689 9.191986 - O 3.845336 1.278261 9.187856 - O 10.161647 8.110641 9.370060 - O 4.091498 5.720115 9.960928 - O 2.379245 3.494241 10.317945 - O 2.225802 7.938866 10.596282 - O 8.713190 3.669513 10.845205 - O 5.381264 9.309910 10.850186 - O 8.704195 9.639287 11.209291 - O 6.831355 1.610513 11.113332 - O 2.386256 0.340940 11.807714 - O 0.516218 2.381379 12.159925 - O 6.229130 3.668806 12.864479 - O 3.504593 4.348522 13.041879 - O 6.049974 7.523179 13.116584 - O 2.040987 7.687175 13.210356 - O 9.900173 9.135620 13.734691 - O 4.449150 9.985783 13.834496 - O 1.108684 5.291520 14.179615 - O 9.303835 1.620825 14.350502 - O 6.487393 1.538073 14.610991 - O 3.240864 2.215917 14.957233 -Cu 0.000000 0.000000 1.400000 -Cu 2.560622 0.000000 1.400000 -Cu 5.121244 0.000000 1.400000 -Cu 7.681867 0.000000 1.400000 -Cu 0.000000 2.560622 1.400000 -Cu 2.560622 2.560622 1.400000 -Cu 5.121244 2.560622 1.400000 -Cu 7.681867 2.560622 1.400000 -Cu 0.000000 5.121244 1.400000 -Cu 2.560622 5.121244 1.400000 -Cu 5.121244 5.121244 1.400000 -Cu 7.681867 5.121244 1.400000 -Cu 0.000000 7.681867 1.400000 -Cu 2.560622 7.681867 1.400000 -Cu 5.121244 7.681867 1.400000 -Cu 7.681867 7.681867 1.400000 -Cu 1.280311 1.280311 3.210631 -Cu 3.840933 1.280311 3.210631 -Cu 6.401555 1.280311 3.210631 -Cu 8.962178 1.280311 3.210631 -Cu 1.280311 3.840933 3.210631 -Cu 3.840933 3.840933 3.210631 -Cu 6.401555 3.840933 3.210631 -Cu 8.962178 3.840933 3.210631 -Cu 1.280311 6.401555 3.210631 -Cu 3.840933 6.401555 3.210631 -Cu 6.401555 6.401555 3.210631 -Cu 8.962178 6.401555 3.210631 -Cu 1.280311 8.962178 3.210631 -Cu 3.840933 8.962178 3.210631 -Cu 6.401555 8.962178 3.210631 -Cu 8.962178 8.962178 3.210631 -Cu -0.036296 0.035664 4.996909 -Cu 2.520855 0.034382 5.028334 -Cu 5.081153 0.035111 5.007476 -Cu 7.639966 0.040634 4.987824 -Cu 0.039897 2.595141 5.032881 -Cu 2.598243 2.529957 5.008070 -Cu 5.161629 2.600062 5.059881 -Cu 7.727942 2.599403 5.001081 -Cu -0.038569 5.091749 5.009267 -Cu 2.595482 5.084765 5.057830 -Cu 5.151125 5.160971 4.992981 -Cu 7.646001 5.162257 5.036206 -Cu 0.037022 7.647075 5.005715 -Cu 2.601974 7.722328 5.045631 -Cu 5.163970 7.721760 5.031092 -Cu 7.721644 7.720984 5.013251 diff --git a/tests/cp2k/aimd/cp2k-pos-1.xyz b/tests/cp2k/aimd/cp2k-pos-1.xyz deleted file mode 100644 index 158a0c0a3..000000000 --- a/tests/cp2k/aimd/cp2k-pos-1.xyz +++ /dev/null @@ -1,402 +0,0 @@ - 132 - i = 0, time = 0.000, E = -2791.8673570370 - H 8.9527970000 9.5238910000 6.8344980000 - H 6.4986230000 1.4658110000 7.4614760000 - H 1.8021040000 6.4431930000 7.7371540000 - H 6.0265570000 5.1398920000 7.4516870000 - H 9.5555370000 9.1686840000 8.2455660000 - H 5.0861220000 1.7503030000 8.1384740000 - H 6.1534360000 3.7299940000 8.0812130000 - H 7.5008760000 8.8447100000 8.4476250000 - H 3.2572300000 6.2268750000 8.2490610000 - H 10.3473430000 2.0684940000 8.2998050000 - H 7.3184870000 7.4493610000 9.1384260000 - H 7.9127380000 5.4472640000 8.6517300000 - H 9.7417550000 3.2244750000 9.1483820000 - H 9.6969460000 7.2401800000 9.2764670000 - H 3.9677940000 0.5254190000 9.7981470000 - H 1.7150600000 3.3986470000 9.5767350000 - H 3.3734790000 1.9667170000 9.7117480000 - H 11.0725580000 7.9543300000 9.7700820000 - H 4.8958640000 5.3734050000 9.5028020000 - H 3.4974800000 4.9385670000 10.0524350000 - H 8.7217830000 5.2529230000 9.9388220000 - H 5.8493870000 8.9102470000 10.0570230000 - H 3.0167640000 7.4440920000 10.2941220000 - H 9.2805020000 9.1767150000 10.5357020000 - H 7.8588490000 9.1539060000 11.1339650000 - H 7.9866500000 3.0338810000 10.6759680000 - H 1.8343510000 3.2313610000 11.0970700000 - H 6.1189460000 0.9481690000 10.9411980000 - H 7.6221060000 1.0272070000 11.2119850000 - H 9.4355640000 3.1531000000 11.2989050000 - H 2.3436840000 -0.4739020000 11.2546110000 - H 5.4834470000 8.6119050000 11.5341870000 - H 2.1433320000 7.7215260000 11.5849610000 - H 3.2698130000 4.3149810000 12.0974880000 - H 6.4050570000 2.9750060000 12.1720460000 - H 1.0477180000 1.5574540000 11.9872370000 - H 2.9623600000 0.0790650000 12.5564300000 - H 6.9039600000 4.3539200000 12.7073640000 - H 0.0153490000 2.1672850000 12.9937310000 - H 9.4923980000 9.2835430000 12.8392170000 - H 4.8765710000 9.2778220000 13.3009270000 - H 4.4919190000 4.2985880000 13.0311570000 - H 1.3144250000 8.3127670000 13.4492440000 - H 1.6843440000 6.8188880000 13.5114810000 - H 1.7885880000 4.6624380000 13.8655550000 - H 5.4167270000 6.9564040000 13.6221650000 - H 9.9272840000 10.0376460000 14.1299960000 - H 6.7397450000 7.7305430000 13.7931030000 - H 3.3949790000 1.4521720000 14.3716260000 - H 0.3343500000 4.7839130000 14.5248790000 - H 3.3097710000 2.9889170000 14.3525080000 - H 8.3343720000 1.4727290000 14.2452560000 - H 6.3802540000 2.3994840000 14.1299550000 - H 5.7970170000 0.9306890000 14.2304880000 - H 4.4491970000 9.5573630000 14.7352650000 - H 9.3519410000 2.4111410000 14.9529350000 - O 8.8711170000 9.7393420000 7.7943170000 - O 5.7936260000 2.1358270000 7.5318720000 - O 2.7258320000 6.4004050000 7.4340520000 - O 6.2313870000 4.7025480000 8.3078320000 - O 10.5034220000 2.9900540000 8.5752890000 - O 6.8326850000 8.2724490000 8.9190100000 - O 8.6141160000 5.8886890000 9.1919860000 - O 3.8453360000 1.2782610000 9.1878560000 - O 10.1616470000 8.1106410000 9.3700600000 - O 4.0914980000 5.7201150000 9.9609280000 - O 2.3792450000 3.4942410000 10.3179450000 - O 2.2258020000 7.9388660000 10.5962820000 - O 8.7131900000 3.6695130000 10.8452050000 - O 5.3812640000 9.3099100000 10.8501860000 - O 8.7041950000 9.6392870000 11.2092910000 - O 6.8313550000 1.6105130000 11.1133320000 - O 2.3862560000 0.3409400000 11.8077140000 - O 0.5162180000 2.3813790000 12.1599250000 - O 6.2291300000 3.6688060000 12.8644790000 - O 3.5045930000 4.3485220000 13.0418790000 - O 6.0499740000 7.5231790000 13.1165840000 - O 2.0409870000 7.6871750000 13.2103560000 - O 9.9001730000 9.1356200000 13.7346910000 - O 4.4491500000 9.9857830000 13.8344960000 - O 1.1086840000 5.2915200000 14.1796150000 - O 9.3038350000 1.6208250000 14.3505020000 - O 6.4873930000 1.5380730000 14.6109910000 - O 3.2408640000 2.2159170000 14.9572330000 - Cu 0.0000000000 0.0000000000 1.4000000000 - Cu 2.5606220000 0.0000000000 1.4000000000 - Cu 5.1212440000 0.0000000000 1.4000000000 - Cu 7.6818670000 0.0000000000 1.4000000000 - Cu 0.0000000000 2.5606220000 1.4000000000 - Cu 2.5606220000 2.5606220000 1.4000000000 - Cu 5.1212440000 2.5606220000 1.4000000000 - Cu 7.6818670000 2.5606220000 1.4000000000 - Cu 0.0000000000 5.1212440000 1.4000000000 - Cu 2.5606220000 5.1212440000 1.4000000000 - Cu 5.1212440000 5.1212440000 1.4000000000 - Cu 7.6818670000 5.1212440000 1.4000000000 - Cu 0.0000000000 7.6818670000 1.4000000000 - Cu 2.5606220000 7.6818670000 1.4000000000 - Cu 5.1212440000 7.6818670000 1.4000000000 - Cu 7.6818670000 7.6818670000 1.4000000000 - Cu 1.2803110000 1.2803110000 3.2106310000 - Cu 3.8409330000 1.2803110000 3.2106310000 - Cu 6.4015550000 1.2803110000 3.2106310000 - Cu 8.9621780000 1.2803110000 3.2106310000 - Cu 1.2803110000 3.8409330000 3.2106310000 - Cu 3.8409330000 3.8409330000 3.2106310000 - Cu 6.4015550000 3.8409330000 3.2106310000 - Cu 8.9621780000 3.8409330000 3.2106310000 - Cu 1.2803110000 6.4015550000 3.2106310000 - Cu 3.8409330000 6.4015550000 3.2106310000 - Cu 6.4015550000 6.4015550000 3.2106310000 - Cu 8.9621780000 6.4015550000 3.2106310000 - Cu 1.2803110000 8.9621780000 3.2106310000 - Cu 3.8409330000 8.9621780000 3.2106310000 - Cu 6.4015550000 8.9621780000 3.2106310000 - Cu 8.9621780000 8.9621780000 3.2106310000 - Cu -0.0362960000 0.0356640000 4.9969090000 - Cu 2.5208550000 0.0343820000 5.0283340000 - Cu 5.0811530000 0.0351110000 5.0074760000 - Cu 7.6399660000 0.0406340000 4.9878240000 - Cu 0.0398970000 2.5951410000 5.0328810000 - Cu 2.5982430000 2.5299570000 5.0080700000 - Cu 5.1616290000 2.6000620000 5.0598810000 - Cu 7.7279420000 2.5994030000 5.0010810000 - Cu -0.0385690000 5.0917490000 5.0092670000 - Cu 2.5954820000 5.0847650000 5.0578300000 - Cu 5.1511250000 5.1609710000 4.9929810000 - Cu 7.6460010000 5.1622570000 5.0362060000 - Cu 0.0370220000 7.6470750000 5.0057150000 - Cu 2.6019740000 7.7223280000 5.0456310000 - Cu 5.1639700000 7.7217600000 5.0310920000 - Cu 7.7216440000 7.7209840000 5.0132510000 - 132 - i = 1, time = 0.500, E = -2791.8642627820 - H 8.9572980340 9.5208678695 6.8310453792 - H 6.4955007346 1.4606923888 7.4539222508 - H 1.8183535565 6.4317489910 7.7433994269 - H 6.0416885590 5.1341679485 7.4543858126 - H 9.5607133973 9.1632960746 8.2571031477 - H 5.0862997407 1.7450246588 8.1458476329 - H 6.1413763772 3.7209157583 8.0755588243 - H 7.4917324340 8.8527550623 8.4405354053 - H 3.2556660171 6.2435258461 8.2442482252 - H 10.3440024912 2.0821473507 8.2948338306 - H 7.3245174154 7.4470113943 9.1489536846 - H 7.9129320944 5.4505591776 8.6424882348 - H 9.7361254387 3.2228790017 9.1562056958 - H 9.6959797456 7.2549825396 9.2772747862 - H 3.9836461580 0.5306067654 9.8010226993 - H 1.7144522821 3.3871376717 9.5862295115 - H 3.3709255440 1.9703662118 9.7152656488 - H 11.0772457348 7.9548240795 9.7688565366 - H 4.8905804126 5.3809458974 9.5071773394 - H 3.5023019430 4.9378880192 10.0696648897 - H 8.7127035622 5.2533651705 9.9357989887 - H 5.8614222862 8.9107154445 10.0527628881 - H 2.9942870130 7.4423056155 10.2958006723 - H 9.2719345334 9.1834924063 10.5310174843 - H 7.8709937596 9.1623636257 11.1448915808 - H 7.9909503151 3.0218407774 10.6802968923 - H 1.8372462837 3.2321389557 11.0977347500 - H 6.1054999179 0.9466918302 10.9465557406 - H 7.6118337525 1.0278003328 11.2092913694 - H 9.4348926647 3.1637104467 11.3067920035 - H 2.3381486638 -0.4687883077 11.2632174301 - H 5.4999982116 8.6215441404 11.5440211565 - H 2.1461064482 7.7142028581 11.5794789862 - H 3.2851863362 4.3210176112 12.0924490947 - H 6.3950139218 2.9663541054 12.1737925776 - H 1.0338198993 1.5643982413 11.9839389810 - H 2.9584264055 0.0938565150 12.5610345934 - H 6.9041788433 4.3515966648 12.7072520096 - H 0.0034692202 2.1670425174 12.9950868492 - H 9.4941063265 9.2848278685 12.8269325323 - H 4.8723389724 9.2695822441 13.2967492564 - H 4.4874010545 4.2947747826 13.0281560735 - H 1.3163491387 8.3080286700 13.4488727725 - H 1.6709373528 6.8056950323 13.5113504747 - H 1.7863995459 4.6582898624 13.8581375948 - H 5.4219836672 6.9590108807 13.6052359467 - H 9.9311379255 10.0493405327 14.1301841273 - H 6.7270151648 7.7286318665 13.7896682961 - H 3.4001700883 1.4486511960 14.3747240137 - H 0.3401229575 4.7841624950 14.5242766919 - H 3.3189815838 2.9804715025 14.3621796575 - H 8.3379465582 1.4897872597 14.2539809588 - H 6.3805641577 2.4000850145 14.1323773105 - H 5.7849099834 0.9291884965 14.2172587691 - H 4.4420728426 9.5506069820 14.7328929948 - H 9.3619739851 2.4083645918 14.9483529915 - O 8.8747010519 9.7384583220 7.7971578200 - O 5.7940017395 2.1356375683 7.5347959595 - O 2.7264047936 6.3995366983 7.4333776144 - O 6.2303125544 4.7040230925 8.3101370231 - O 10.5043502051 2.9878955330 8.5756829706 - O 6.8322342087 8.2728661132 8.9183614730 - O 8.6160906165 5.8871035448 9.1937135027 - O 3.8433572266 1.2801920444 9.1851870150 - O 10.1618061546 8.1089845809 9.3728716548 - O 4.0899196943 5.7217175344 9.9635709139 - O 2.3816843911 3.4957581153 10.3212941308 - O 2.2267795591 7.9394043601 10.5967482760 - O 8.7151506243 3.6701734104 10.8405238831 - O 5.3826699173 9.3118774261 10.8548399139 - O 8.7039412803 9.6374464955 11.2083481503 - O 6.8325298287 1.6069711013 11.1147593610 - O 2.3848546135 0.3438719800 11.8061815401 - O 0.5143944961 2.3801942054 12.1590808716 - O 6.2274462514 3.6651431976 12.8638069227 - O 3.5025383836 4.3455883405 13.0456960236 - O 6.0486720889 7.5233670516 13.1137941840 - O 2.0416825007 7.6865903099 13.2080336147 - O 9.9004587720 9.1398435293 13.7336320922 - O 4.4480451018 9.9875086464 13.8385837742 - O 1.1045981948 5.2923746462 14.1776974140 - O 9.3034705053 1.6174063143 14.3505373684 - O 6.4860730882 1.5404927654 14.6127806288 - O 3.2386805379 2.2151567605 14.9562407768 - Cu -0.0004954912 0.0005319036 1.4010533241 - Cu 2.5604040922 0.0016459747 1.3999024329 - Cu 5.1220067153 -0.0007714719 1.4006810088 - Cu 7.6834915384 0.0011742874 1.3989947952 - Cu -0.0003649141 2.5612501201 1.3997973794 - Cu 2.5598491441 2.5606297700 1.3989849944 - Cu 5.1216359826 2.5608205838 1.4001364239 - Cu 7.6814000554 2.5606871133 1.3980631474 - Cu -0.0004390290 5.1219532592 1.3990962434 - Cu 2.5594614239 5.1214994596 1.4014179838 - Cu 5.1215257763 5.1215201626 1.3998417513 - Cu 7.6825743571 5.1217753623 1.3985615823 - Cu 0.0003094932 7.6826276861 1.3991672207 - Cu 2.5604567424 7.6825204325 1.4000601163 - Cu 5.1211405763 7.6809470231 1.4002569979 - Cu 7.6806503189 7.6810356368 1.3996228119 - Cu 1.2813253351 1.2795407417 3.2103119152 - Cu 3.8411029619 1.2792273313 3.2103164347 - Cu 6.4018679775 1.2799761730 3.2106016817 - Cu 8.9648967336 1.2813152242 3.2107376828 - Cu 1.2784916622 3.8414966097 3.2121938641 - Cu 3.8418466107 3.8388729527 3.2121137796 - Cu 6.3998345003 3.8419981434 3.2105320205 - Cu 8.9619141287 3.8410113800 3.2115056725 - Cu 1.2814427711 6.4011220952 3.2118550641 - Cu 3.8419338850 6.4002418858 3.2101943292 - Cu 6.4029042787 6.4029897466 3.2114855628 - Cu 8.9592925741 6.4009037871 3.2106760157 - Cu 1.2806149864 8.9619852134 3.2116905242 - Cu 3.8385515435 8.9633347684 3.2084962269 - Cu 6.4022860682 8.9620262636 3.2092446075 - Cu 8.9620846960 8.9611678514 3.2103481852 - Cu -0.0356601953 0.0365620856 4.9972297715 - Cu 2.5207163438 0.0351181527 5.0266761660 - Cu 5.0825035542 0.0342337370 5.0078610474 - Cu 7.6402866746 0.0401492185 4.9885290938 - Cu 0.0396922393 2.5941721565 5.0333894244 - Cu 2.5982756622 2.5290071456 5.0079397551 - Cu 5.1620004249 2.6019466562 5.0592429479 - Cu 7.7270049829 2.5997129764 5.0005226625 - Cu -0.0374710336 5.0913049920 5.0105292111 - Cu 2.5944042634 5.0833492220 5.0567622798 - Cu 5.1515144369 5.1606977762 4.9932556274 - Cu 7.6470183285 5.1608025301 5.0351959845 - Cu 0.0364403789 7.6459440439 5.0064785864 - Cu 2.6007757531 7.7238336859 5.0458567362 - Cu 5.1637663640 7.7214374148 5.0311287050 - Cu 7.7235512288 7.7220980851 5.0122261876 - 132 - i = 2, time = 1.000, E = -2791.8560707424 - H 8.9617692526 9.5179301752 6.8281656541 - H 6.4923094559 1.4557400260 7.4463572530 - H 1.8330379577 6.4203970041 7.7499519681 - H 6.0566381040 5.1288749045 7.4564646404 - H 9.5654608048 9.1582577972 8.2682505925 - H 5.0866809011 1.7399583720 8.1529726603 - H 6.1295011840 3.7127322535 8.0702250658 - H 7.4827274323 8.8606368687 8.4335088554 - H 3.2546152706 6.2599838586 8.2399124567 - H 10.3404426286 2.0943564136 8.2894028380 - H 7.3302702593 7.4453880004 9.1591612459 - H 7.9134828341 5.4539919708 8.6335668024 - H 9.7312795896 3.2210803641 9.1634505411 - H 9.6945257104 7.2685495759 9.2779787102 - H 3.9993133187 0.5361028840 9.8036501237 - H 1.7138208022 3.3757280563 9.5954501367 - H 3.3685990943 1.9737088512 9.7185481342 - H 11.0816721117 7.9552906881 9.7675985994 - H 4.8857546289 5.3882177364 9.5112143212 - H 3.5070655380 4.9371578669 10.0867553676 - H 8.7037213227 5.2534111991 9.9331692655 - H 5.8731889459 8.9113911519 10.0490079285 - H 2.9734439563 7.4395367738 10.2966738321 - H 9.2636485997 9.1900181969 10.5260642524 - H 7.8816385873 9.1699484078 11.1555520071 - H 7.9955357816 3.0101778492 10.6846713712 - H 1.8401480698 3.2328766175 11.0987057482 - H 6.0928451929 0.9458176811 10.9520563086 - H 7.6025256025 1.0276306008 11.2067628898 - H 9.4343727558 3.1742318977 11.3146226703 - H 2.3326071766 -0.4642389724 11.2714926971 - H 5.5163576856 8.6315398306 11.5531610702 - H 2.1486377719 7.7069658997 11.5744188174 - H 3.3004321920 4.3271080929 12.0878704623 - H 6.3851010087 2.9577425152 12.1756306457 - H 1.0205628650 1.5703148374 11.9805465823 - H 2.9541218431 0.1087240765 12.5654092268 - H 6.9042265065 4.3487566277 12.7068498182 - H -0.0078022742 2.1667628780 12.9957048663 - H 9.4965120727 9.2861041859 12.8161094822 - H 4.8674451729 9.2625173797 13.2930812946 - H 4.4830790449 4.2904936737 13.0253482149 - H 1.3175061044 8.3038475414 13.4486445886 - H 1.6580876279 6.7938634657 13.5110894713 - H 1.7837468406 4.6542927409 13.8512902501 - H 5.4269056474 6.9614539780 13.5876739176 - H 9.9348185261 10.0595246841 14.1298259368 - H 6.7144221373 7.7268755347 13.7854886406 - H 3.4052749344 1.4458424788 14.3782429625 - H 0.3474467893 4.7851355037 14.5229383097 - H 3.3281895924 2.9722046767 14.3712431396 - H 8.3391969877 1.5062731215 14.2630205577 - H 6.3803448846 2.3998770548 14.1353647471 - H 5.7747190947 0.9296627758 14.2051743593 - H 4.4341673764 9.5452498430 14.7288802271 - H 9.3720817866 2.4032163025 14.9430020305 - O 8.8782932211 9.7375565490 7.8000003639 - O 5.7943564773 2.1354346458 7.5377417016 - O 2.7270370639 6.3986725599 7.4326086176 - O 6.2292434876 4.7054181705 8.3124565830 - O 10.5052518421 2.9858451888 8.5761820281 - O 6.8317973748 8.2732441815 8.9177573061 - O 8.6180225720 5.8855437982 9.1954214746 - O 3.8413839052 1.2821159312 9.1825894031 - O 10.1620112288 8.1074120066 9.3757065837 - O 4.0883250881 5.7233341826 9.9662121282 - O 2.3841182158 3.4972655993 10.3245967516 - O 2.2276710218 7.9400012544 10.5972395259 - O 8.7170868060 3.6708091493 10.8357875023 - O 5.3841034641 9.3138135715 10.8594647842 - O 8.7037588706 9.6356742439 11.2074654057 - O 6.8336000957 1.6034359829 11.1161593385 - O 2.3834683716 0.3468298809 11.8046853051 - O 0.5125055724 2.3790700963 12.1583155327 - O 6.2257776460 3.6615533052 12.8631270776 - O 3.5004958956 4.3427098298 13.0494357076 - O 6.0473956931 7.5235270560 13.1111078797 - O 2.0423832155 7.6858894449 13.2057137292 - O 9.9007253748 9.1441258883 13.7324897510 - O 4.4470003864 9.9890508629 13.8427503613 - O 1.1004697549 5.2931662822 14.1757812803 - O 9.3032050279 1.6141848921 14.3506378004 - O 6.4847381527 1.5428374505 14.6144859660 - O 3.2364813702 2.2143463000 14.9552869183 - Cu -0.0009903380 0.0010635614 1.4021056632 - Cu 2.5601862363 0.0032915618 1.3998000263 - Cu 5.1227691508 -0.0015425135 1.4013586461 - Cu 7.6851156084 0.0023480009 1.3979910995 - Cu -0.0007295733 2.5618780263 1.3995909004 - Cu 2.5590764971 2.5606375976 1.3979677092 - Cu 5.1220276885 2.5610187232 1.4002689665 - Cu 7.6809329218 2.5607524897 1.3961262281 - Cu -0.0008779294 5.1226623155 1.3981898755 - Cu 2.5583014936 5.1217551361 1.4028326918 - Cu 5.1218069521 5.1217961519 1.3996832086 - Cu 7.6832817078 5.1223063876 1.3971209409 - Cu 0.0006186689 7.6833881068 1.3983330678 - Cu 2.5602916557 7.6831729468 1.4001170031 - Cu 5.1210367376 7.6800271228 1.4005097118 - Cu 7.6794341050 7.6802043714 1.3992427030 - Cu 1.2823383162 1.2787726916 3.2099988665 - Cu 3.8412752625 1.2781464660 3.2100065066 - Cu 6.4021784542 1.2796462326 3.2105787301 - Cu 8.9676147915 1.2823225342 3.2108503003 - Cu 1.2766762611 3.8420617786 3.2137637795 - Cu 3.8427614485 3.8368136428 3.2136059232 - Cu 6.3981157690 3.8430617090 3.2104379674 - Cu 8.9616497272 3.8410913528 3.2123852409 - Cu 1.2825785787 6.4006872355 3.2130923915 - Cu 3.8429325207 6.3989317505 3.2097676530 - Cu 6.4042543953 6.4044283997 3.2123472582 - Cu 8.9564084296 6.4002526364 3.2107264480 - Cu 1.2809195506 8.9617916215 3.2127585496 - Cu 3.8361702338 8.9644904690 3.2063736775 - Cu 6.4030163224 8.9618760012 3.2078642793 - Cu 8.9619927599 8.9601585547 3.2100707061 - Cu -0.0350269815 0.0374603390 4.9975507444 - Cu 2.5205787650 0.0358502578 5.0250191060 - Cu 5.0838521605 0.0333577496 5.0082391423 - Cu 7.6406062956 0.0396662986 4.9892365519 - Cu 0.0394870478 2.5932019059 5.0338993571 - Cu 2.5983081476 2.5280587539 5.0078046958 - Cu 5.1623716087 2.6038285250 5.0586135377 - Cu 7.7260691741 2.6000233005 4.9999586564 - Cu -0.0363744092 5.0908623075 5.0117862429 - Cu 2.5933295855 5.0819345678 5.0556965875 - Cu 5.1519072625 5.1604263323 4.9935300744 - Cu 7.6480368630 5.1593491960 5.0341871911 - Cu 0.0358601237 7.6448142851 5.0072355534 - Cu 2.5995788828 7.7253371684 5.0460852360 - Cu 5.1635630912 7.7211144676 5.0311657188 - Cu 7.7254556504 7.7232106059 5.0111993090 diff --git a/tests/cp2k/aimd/cp2k-vel-1.xyz b/tests/cp2k/aimd/cp2k-vel-1.xyz deleted file mode 100644 index ab557dfb3..000000000 --- a/tests/cp2k/aimd/cp2k-vel-1.xyz +++ /dev/null @@ -1,402 +0,0 @@ - 132 - i = 0, time = 0.000, E = -2791.8673570370 - H 0.0004129361 -0.0002757168 -0.0003129857 - H -0.0002858046 -0.0004681957 -0.0006896307 - H 0.0014851019 -0.0010469623 0.0005722871 - H 0.0013833367 -0.0005235755 0.0002477771 - H 0.0004740502 -0.0004941531 0.0010560372 - H 0.0000144165 -0.0004836257 0.0006763198 - H -0.0011028359 -0.0008284405 -0.0005161648 - H -0.0008391242 0.0007333048 -0.0006456667 - H -0.0001401892 0.0015226006 -0.0004381853 - H -0.0003054606 0.0012482808 -0.0004541501 - H 0.0005501199 -0.0002146371 0.0009648172 - H 0.0000176981 0.0003022572 -0.0008432073 - H -0.0005162728 -0.0001450227 0.0007171867 - H -0.0000897864 0.0013525461 0.0000746370 - H 0.0014525702 0.0004712732 0.0002647287 - H -0.0000551955 -0.0010526177 0.0008691138 - H -0.0002333224 0.0003334957 0.0003211050 - H 0.0004320707 0.0000446925 -0.0001110026 - H -0.0004836786 0.0006913470 0.0004029470 - H 0.0004427755 -0.0000602424 0.0015749712 - H -0.0008313662 0.0000412199 -0.0002743537 - H 0.0010936296 0.0000466994 -0.0003789362 - H -0.0020522755 -0.0001627601 0.0001570634 - H -0.0007816567 0.0006198879 -0.0004293411 - H 0.0011031058 0.0007692969 0.0010054866 - H 0.0003941791 -0.0010998247 0.0003963088 - H 0.0002631944 0.0000710880 0.0000598159 - H -0.0012335027 -0.0001430352 0.0004890588 - H -0.0009403106 0.0000548637 -0.0002475860 - H -0.0000632558 0.0009721052 0.0007226921 - H -0.0005029754 0.0004666727 0.0007868802 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0.0003501074 - O -0.0001194825 0.0000201689 -0.0002630500 - O 0.0000621640 -0.0000528812 -0.0002108725 - O 0.0000262385 0.0003849927 -0.0000941304 - O -0.0001024287 0.0001640175 0.0003681226 - O -0.0003682950 0.0000804708 -0.0001770131 - O -0.0000358309 -0.0003208992 0.0000003948 - O -0.0001227140 0.0002217456 0.0001663001 - O -0.0001989258 -0.0000702732 -0.0000905046 - Cu -0.0000453314 0.0000486477 0.0000963356 - Cu -0.0000199311 0.0001505255 -0.0000087063 - Cu 0.0000697609 -0.0000705637 0.0000624086 - Cu 0.0001485732 0.0001074031 -0.0000919551 - Cu -0.0000333797 0.0000574526 -0.0000183470 - Cu -0.0000706787 0.0000007193 -0.0000926801 - Cu 0.0000358511 0.0000181752 0.0000126500 - Cu -0.0000426874 0.0000059484 -0.0001770468 - Cu -0.0000401527 0.0000648687 -0.0000825038 - Cu -0.0001061509 0.0000233448 0.0001298001 - Cu 0.0000257911 0.0000252566 -0.0000144523 - Cu 0.0000646757 0.0000485970 -0.0001314148 - Cu 0.0000283120 0.0000695664 -0.0000760668 - Cu -0.0000151218 0.0000597903 0.0000056449 - Cu -0.0000094428 -0.0000841272 0.0000236913 - Cu -0.0001112703 -0.0000760174 -0.0000343529 - Cu 0.0000928097 -0.0000705198 -0.0000294488 - Cu 0.0000154444 -0.0000992106 -0.0000289698 - Cu 0.0000287442 -0.0000308366 -0.0000029703 - Cu 0.0002486068 0.0000916798 0.0000094797 - Cu -0.0001665276 0.0000514522 0.0001425328 - Cu 0.0000834646 -0.0001883949 0.0001351041 - Cu -0.0001573828 0.0000974664 -0.0000092900 - Cu -0.0000241087 0.0000070937 0.0000797216 - Cu 0.0001032834 -0.0000394852 0.0001112887 - Cu 0.0000916209 -0.0001201990 -0.0000403685 - Cu 0.0001233219 0.0001310027 0.0000777926 - Cu -0.0002638623 -0.0000595495 0.0000038592 - Cu 0.0000277540 -0.0000175966 0.0000964597 - Cu -0.0002177437 0.0001058072 -0.0001957013 - Cu 0.0000668771 -0.0000139378 -0.0001270113 - Cu -0.0000085861 -0.0000923940 -0.0000261045 - Cu 0.0000582129 0.0000820541 0.0000293083 - Cu -0.0000127185 0.0000674571 -0.0001516155 - Cu 0.0001235148 -0.0000802401 0.0000355133 - Cu 0.0000293557 -0.0000443784 0.0000643389 - Cu -0.0000186953 -0.0000884910 0.0000464160 - Cu 0.0000029954 -0.0000868762 -0.0000116823 - Cu 0.0000339520 0.0001723414 -0.0000587150 - Cu -0.0000856888 0.0000283053 -0.0000507648 - Cu 0.0001004049 -0.0000406306 0.0001156374 - Cu -0.0000986232 -0.0001294256 -0.0000977343 - Cu 0.0000354430 -0.0000250424 0.0000251097 - Cu 0.0000929271 -0.0001329861 -0.0000923958 - Cu -0.0000532219 -0.0001034158 0.0000701042 - Cu -0.0001095661 0.0001376950 0.0000205064 - Cu -0.0000186312 -0.0000294621 0.0000033282 - Cu 0.0001744338 0.0001018952 -0.0000935923 - 132 - i = 1, time = 0.500, E = -2791.8642627820 - H 0.0004101240 -0.0002724709 -0.0002894532 - H -0.0002885938 -0.0004603469 -0.0006910819 - H 0.0014139994 -0.0010420110 0.0005849985 - H 0.0013750152 -0.0005035944 0.0002183872 - H 0.0004536198 -0.0004765845 0.0010369187 - H 0.0000255475 -0.0004728557 0.0006627376 - H -0.0010940668 -0.0007890390 -0.0005022614 - H -0.0008295758 0.0007280214 -0.0006452527 - H -0.0001195200 0.0015134147 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0.0015043562 0.0008975133 0.0008673098 - H 0.0002425282 -0.0006655460 -0.0004818860 - H 0.0013996114 0.0005543326 -0.0004396202 - H -0.0009121937 -0.0007891185 0.0001638551 - H -0.0012412684 0.0005878723 -0.0003058208 - H -0.0003765683 0.0013557242 0.0004104428 - H 0.0000121821 -0.0002360191 -0.0000235034 - H -0.0010582509 -0.0000238663 0.0000902260 - H 0.0001880554 0.0001170725 -0.0010562508 - H -0.0004171440 -0.0006995783 -0.0003586293 - H -0.0004040767 -0.0003699938 -0.0002655211 - H 0.0001408381 -0.0004077108 -0.0000273993 - H -0.0012001857 -0.0011438781 -0.0000178969 - H -0.0002212907 -0.0003723220 -0.0006520455 - H 0.0004652687 0.0002308358 -0.0015765965 - H 0.0003444052 0.0010000804 -0.0000077736 - H -0.0011575148 -0.0001676408 -0.0003480544 - H 0.0004706299 -0.0002893241 0.0003024631 - H 0.0005986577 0.0000558810 -0.0000887095 - H 0.0008419187 -0.0007639247 0.0008563882 - H 0.0002205515 0.0015333107 0.0008120226 - H 0.0000041544 0.0000179666 0.0002472810 - H -0.0010192432 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0.0003454191 - O -0.0001178551 0.0000159097 -0.0002503149 - O 0.0000638214 -0.0000587631 -0.0002121994 - O 0.0000252492 0.0003888064 -0.0001006197 - O -0.0000982594 0.0001493749 0.0003773090 - O -0.0003754753 0.0000752520 -0.0001752403 - O -0.0000287962 -0.0003035211 0.0000062075 - O -0.0001213538 0.0002177843 0.0001597558 - O -0.0002003312 -0.0000717971 -0.0000889559 - Cu -0.0000452686 0.0000486157 0.0000962504 - Cu -0.0000199189 0.0001504582 -0.0000091409 - Cu 0.0000697150 -0.0000705087 0.0000621041 - Cu 0.0001484948 0.0001073277 -0.0000918274 - Cu -0.0000333490 0.0000574133 -0.0000187001 - Cu -0.0000706453 0.0000007130 -0.0000928965 - Cu 0.0000358226 0.0000181343 0.0000122945 - Cu -0.0000426970 0.0000059647 -0.0001770711 - Cu -0.0000401304 0.0000648316 -0.0000827413 - Cu -0.0001060710 0.0000233642 0.0001294831 - Cu 0.0000257327 0.0000252390 -0.0000144806 - Cu 0.0000646667 0.0000485620 -0.0001316026 - Cu 0.0000282795 0.0000695302 -0.0000761959 - Cu -0.0000151001 0.0000596952 0.0000053482 - Cu -0.0000094740 -0.0000841013 0.0000232991 - Cu -0.0001112083 -0.0000759992 -0.0000346162 - Cu 0.0000926692 -0.0000703165 -0.0000288950 - Cu 0.0000156449 -0.0000989414 -0.0000285458 - Cu 0.0000284983 -0.0000303867 -0.0000023893 - Cu 0.0002485172 0.0000919478 0.0000100243 - Cu -0.0001661449 0.0000515968 0.0001432002 - Cu 0.0000835789 -0.0001882969 0.0001359845 - Cu -0.0001572082 0.0000973039 -0.0000088236 - Cu -0.0000241475 0.0000072383 0.0000801868 - Cu 0.0001036516 -0.0000396657 0.0001125109 - Cu 0.0000913986 -0.0001199094 -0.0000394638 - Cu 0.0001233901 0.0001313439 0.0000784506 - Cu -0.0002637286 -0.0000595314 0.0000043630 - Cu 0.0000278170 -0.0000176615 0.0000972509 - Cu -0.0002177073 0.0001057036 -0.0001946033 - Cu 0.0000667974 -0.0000138044 -0.0001264675 - Cu -0.0000084674 -0.0000923094 -0.0000256112 - Cu 0.0000580072 0.0000821111 0.0000293343 - Cu -0.0000126268 0.0000671145 -0.0001515247 - Cu 0.0001233793 -0.0000801415 0.0000348834 - Cu 0.0000292681 -0.0000442339 0.0000645681 - Cu -0.0000187390 -0.0000886365 0.0000465494 - Cu 0.0000029779 -0.0000867693 -0.0000121271 - Cu 0.0000339448 0.0001721689 -0.0000579360 - Cu -0.0000856074 0.0000283541 -0.0000513026 - Cu 0.0001003153 -0.0000405309 0.0001151553 - Cu -0.0000983874 -0.0001293798 -0.0000975188 - Cu 0.0000357574 -0.0000248969 0.0000250983 - Cu 0.0000930598 -0.0001329165 -0.0000922803 - Cu -0.0000531097 -0.0001033379 0.0000695049 - Cu -0.0001094814 0.0001375499 0.0000207633 - Cu -0.0000185999 -0.0000295075 0.0000033697 - Cu 0.0001742316 0.0001017787 -0.0000937833 - 132 - i = 2, time = 1.000, E = -2791.8560707424 - H 0.0004075265 -0.0002606903 -0.0002119589 - H -0.0002983178 -0.0004378481 -0.0006915102 - H 0.0012039717 -0.0010320417 0.0006284597 - H 0.0013518467 -0.0004471401 0.0001373988 - H 0.0003986795 -0.0004324826 0.0009867268 - H 0.0000502676 -0.0004454966 0.0006318683 - H -0.0010691525 -0.0006723161 -0.0004592637 - H -0.0008141878 0.0007034159 -0.0006337545 - H -0.0000479089 0.0014891336 -0.0003532399 - H -0.0003457484 0.0009894226 -0.0005379580 - H 0.0005015746 -0.0000870437 0.0009070543 - H 0.0000810859 0.0003262235 -0.0007858612 - H -0.0003791064 -0.0001803164 0.0006157048 - H -0.0001794034 0.0011282479 0.0000553316 - H 0.0014183432 0.0005266726 0.0002197612 - H -0.0000587645 -0.0010345025 0.0008203772 - H -0.0001931823 0.0002794913 0.0002793786 - H 0.0003852456 0.0000394762 -0.0001164214 - H -0.0004014126 0.0006429270 0.0003418900 - H 0.0004328889 -0.0000685864 0.0015494845 - H -0.0008143613 -0.0000300743 -0.0002040293 - H 0.0010470135 0.0000821516 -0.0002920156 - H -0.0017572453 -0.0003435025 0.0000098866 - H -0.0007315382 0.0005745586 -0.0004780198 - H 0.0008300428 0.0006107018 0.0009585342 - H 0.0004444849 -0.0010320090 0.0004037829 - H 0.0002648433 0.0000640811 0.0001147597 - H -0.0010928572 -0.0000372550 0.0005137054 - H -0.0007657563 -0.0000840693 -0.0002180289 - H -0.0000367662 0.0009567685 0.0007117123 - H -0.0005043780 0.0003645395 0.0007276979 - H 0.0014863396 0.0009263521 0.0008037945 - H 0.0002146268 -0.0006548886 -0.0004282648 - H 0.0013794108 0.0005592839 -0.0003772878 - H -0.0008939619 -0.0007795122 0.0001721855 - H -0.0011554036 0.0004492583 -0.0003229053 - H -0.0004111939 0.0013577098 0.0003853969 - H -0.0000092201 -0.0002926378 -0.0000526352 - H -0.0009886274 -0.0000258313 0.0000039873 - H 0.0002629902 0.0001165109 -0.0008936719 - H -0.0004933010 -0.0005640274 -0.0002925566 - H -0.0003720367 -0.0004124765 -0.0002353582 - H 0.0000647232 -0.0003476622 -0.0000134208 - H -0.0011250295 -0.0009697708 -0.0000463298 - H -0.0002783065 -0.0003387511 -0.0005922491 - H 0.0003892517 0.0001756189 -0.0016029662 - H 0.0003248940 0.0008380725 -0.0000715475 - H -0.0011106928 -0.0001422953 -0.0003843845 - H 0.0004621196 -0.0002224751 0.0003421119 - H 0.0007016108 0.0001017701 -0.0001388324 - H 0.0008464899 -0.0007026632 0.0007662455 - H -0.0000166696 0.0014698194 0.0008337244 - H -0.0000442715 -0.0000426033 0.0002937911 - H -0.0008114379 0.0001554464 -0.0010298817 - H -0.0007575316 -0.0004320480 -0.0004220362 - H 0.0009342970 -0.0005625925 -0.0005105201 - O 0.0003293286 -0.0000842335 0.0002593924 - O 0.0000311540 -0.0000198857 0.0002711850 - O 0.0000631400 -0.0000784543 -0.0000769579 - O -0.0000973908 0.0001204228 0.0002135487 - O 0.0000800659 -0.0001781209 0.0000531603 - O -0.0000386688 0.0000316107 -0.0000527182 - O 0.0001732330 -0.0001403900 0.0001529406 - O -0.0001800941 0.0001754044 -0.0002328883 - O 0.0000229508 -0.0001361381 0.0002601258 - O -0.0001476250 0.0001488546 0.0002419702 - O 0.0002220309 0.0001369924 0.0002994978 - O 0.0000731785 0.0000599772 0.0000470957 - O 0.0001745743 0.0000558329 -0.0004355060 - O 0.0001334078 0.0001750641 0.0004198694 - O -0.0000094741 -0.0001554715 -0.0000769174 - O 0.0000886649 -0.0003216828 0.0001263340 - O -0.0001259159 0.0002732738 -0.0001341932 - O -0.0001781580 -0.0000971521 -0.0000645257 - O -0.0001516559 -0.0003242220 -0.0000623913 - O -0.0001862961 -0.0002603251 0.0003362091 - O -0.0001147796 0.0000152433 -0.0002445541 - O 0.0000631475 -0.0000731061 -0.0002105931 - O 0.0000229579 0.0003952468 -0.0001091056 - O -0.0000917250 0.0001311876 0.0003823091 - O -0.0003757360 0.0000694658 -0.0001769032 - O -0.0000185904 -0.0002856210 0.0000117542 - O -0.0001247078 0.0002085100 0.0001513175 - O -0.0002019359 -0.0000793152 -0.0000833695 - Cu -0.0000452137 0.0000486030 0.0000961573 - Cu -0.0000199218 0.0001504544 -0.0000095879 - Cu 0.0000697098 -0.0000704858 0.0000617958 - Cu 0.0001484868 0.0001072982 -0.0000916793 - Cu -0.0000333331 0.0000574137 -0.0000190547 - Cu -0.0000706403 0.0000007292 -0.0000930973 - Cu 0.0000358010 0.0000180944 0.0000119368 - Cu -0.0000427213 0.0000059962 -0.0001770590 - Cu -0.0000401291 0.0000648313 -0.0000829819 - Cu -0.0001060333 0.0000233844 0.0001292016 - Cu 0.0000256814 0.0000252249 -0.0000145063 - Cu 0.0000646747 0.0000485347 -0.0001318161 - Cu 0.0000282538 0.0000695178 -0.0000763153 - Cu -0.0000150905 0.0000596225 0.0000050501 - Cu -0.0000095191 -0.0000841132 0.0000229068 - Cu -0.0001111846 -0.0000759998 -0.0000348889 - Cu 0.0000925625 -0.0000701164 -0.0000283459 - Cu 0.0000158722 -0.0000986981 -0.0000281223 - Cu 0.0000282867 -0.0000299432 -0.0000018063 - Cu 0.0002484820 0.0000922451 0.0000105611 - Cu -0.0001658051 0.0000517368 0.0001438175 - Cu 0.0000836881 -0.0001882566 0.0001368114 - Cu -0.0001570594 0.0000971785 -0.0000083909 - Cu -0.0000242055 0.0000073849 0.0000806168 - Cu 0.0001040208 -0.0000398423 0.0001137105 - Cu 0.0000912101 -0.0001196551 -0.0000385427 - Cu 0.0001234735 0.0001317162 0.0000790942 - Cu -0.0002636263 -0.0000595389 0.0000048457 - Cu 0.0000278592 -0.0000177437 0.0000980127 - Cu -0.0002177205 0.0001056148 -0.0001934752 - Cu 0.0000667295 -0.0000136684 -0.0001259048 - Cu -0.0000083359 -0.0000922386 -0.0000251294 - Cu 0.0000577403 0.0000820843 0.0000293456 - Cu -0.0000125219 0.0000667174 -0.0001514762 - Cu 0.0001231619 -0.0000800089 0.0000342450 - Cu 0.0000291633 -0.0000440385 0.0000647704 - Cu -0.0000187742 -0.0000887488 0.0000466911 - Cu 0.0000029631 -0.0000866068 -0.0000125627 - Cu 0.0000339075 0.0001718319 -0.0000571336 - Cu -0.0000854669 0.0000283685 -0.0000517992 - Cu 0.0001001614 -0.0000403887 0.0001146940 - Cu -0.0000980672 -0.0001292204 -0.0000973582 - Cu 0.0000360627 -0.0000247168 0.0000250778 - Cu 0.0000931493 -0.0001327813 -0.0000921738 - Cu -0.0000529727 -0.0001031971 0.0000688976 - Cu -0.0001093150 0.0001372915 0.0000210114 - Cu -0.0000185646 -0.0000295286 0.0000033851 - Cu 0.0001739177 0.0001016076 -0.0000939663 diff --git a/tests/cp2k/aimd/cp2k.inp b/tests/cp2k/aimd/cp2k.inp deleted file mode 100644 index 0dc9bb276..000000000 --- a/tests/cp2k/aimd/cp2k.inp +++ /dev/null @@ -1,186 +0,0 @@ -@SET DATAPATH /public/source/cp2k-6.1.0/data/ - - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME ${DATAPATH}/BASIS_MOLOPT -# POTENTIAL_FILE_NAME ./rr_pot - POTENTIAL_FILE_NAME ${DATAPATH}/GTH_POTENTIALS - WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn -# PLUS_U_METHOD mulliken_charges -# CHARGE +2 - UKS T -# MULTIPLICITY 1 - &MGRID - CUTOFF 350 - &END MGRID - &QS - WF_INTERPOLATION ASPC - EXTRAPOLATION_ORDER 3 - &END QS -# &POISSON -# PERIODIC NONE -# POISSON_SOLVER MT -# &MT -# ALPHA 7.0 -# REL_CUTOFF 1.2 -# &END MT -# &END POISSON - &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 500 - ADDED_MOS 500 - CHOLESKY INVERSE - &SMEAR ON - METHOD FERMI_DIRAC - ELECTRONIC_TEMPERATURE [K] 300 - &END SMEAR - &DIAGONALIZATION - ALGORITHM STANDARD - EPS_ADAPT 0.01 - &END DIAGONALIZATION - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.1 - BETA 1.5 - NBROYDEN 8 - &END MIXING - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &PRINT - &MULLIKEN SILENT - FILENAME =Mull.mulliken - &EACH - MD 5 - &END EACH - &END MULLIKEN - -# &E_DENSITY_CUBE -# FILENAME Dentity_maybeSpin.cube -# &END E_DENSITY_CUBE -# &MO_CUBES -# NLUMO 1 -# FILENAME MO.cube -# &END MO_CUBES - &END PRINT - &END DFT - &PRINT - &FORCES ON - &END FORCES - &END PRINT - &SUBSYS - &CELL - ABC 10.242489 10.242489 23.0 - ALPHA_BETA_GAMMA 90 90 90 - &END CELL - &COORD - @INCLUDE 'coord.inc' - &END COORD -# &TOPOLOGY -# &CENTER_COORDINATES -# &END CENTER_COORDINATES -# &END TOPOLOGY - &KIND C - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q4 - &END KIND - &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND Cu - BaSIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q11 - &END KIND - &KIND Al - BaSIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q3 - &END KIND - &KIND Pt - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q18 - &END KIND - &KIND Pd - BaSIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q18 - &END KIND - &KIND Au - BaSIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE-q11 - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL -# FFTLIB FFTSG - PROJECT cp2k - # RUN_TYPE GEO_OPT -# RUN_TYPE ENERGY - RUN_TYPE MD - PRINT_LEVEL LOW -&END GLOBAL - &MOTION - &MD - ENSEMBLE NVT - STEPS 2 - TIMESTEP 0.5 - TEMPERATURE 300.0 -# ANNEALING 0.98 -# use in NVT ensemble - &THERMOSTAT - TYPE NOSE -# REGION MASSIVE - &NOSE - LENGTH 3 - YOSHIDA 3 - MTS 2 - TIMECON [wavenumber_t] 1000 - &END NOSE - &END THERMOSTAT - &END MD - &GEO_OPT - MAX_ITER 400 - OPTIMIZER LBFGS -# OPTIMIZER BFGS -# OPTIMIZER CG - MAX_FORCE 6.0E-4 - &LBFGS - MAX_H_RANK 30 - &END LBFGS -# &CG -# &LINE_SEARCH -# TYPE 2PNT -# &END LINE_SEARCH -# &END CG - &END GEO_OPT - &PRINT - &TRAJECTORY - &EACH - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES - &EACH - MD 1 - &END EACH - &END VELOCITIES - &RESTART_HISTORY - &EACH - MD 5 - &END EACH - &END RESTART_HISTORY - &END PRINT - &CONSTRAINT - &FIXED_ATOMS - LIST 139..170 - &END FIXED_ATOMS - &END CONSTRAINT -&END MOTION diff --git a/tests/cp2k/aimd/cp2k.log b/tests/cp2k/aimd/cp2k.log deleted file mode 100644 index c9e081ca5..000000000 --- a/tests/cp2k/aimd/cp2k.log +++ /dev/null @@ -1,1089 +0,0 @@ - DBCSR| Multiplication driver BLAS - DBCSR| Multrec recursion limit 512 - DBCSR| Multiplication stack size 1000 - DBCSR| Maximum elements for images UNLIMITED - DBCSR| Multiplicative factor virtual images 1 - DBCSR| Multiplication size stacks 3 - DBCSR| Number of 3D layers SINGLE - DBCSR| Use MPI memory allocation T - DBCSR| Use RMA algorithm F - DBCSR| Use Communication thread T - DBCSR| Communication thread load 87 - - - **** **** ****** ** PROGRAM STARTED AT 2019-12-21 14:06:43.310 - ***** ** *** *** ** PROGRAM STARTED ON node16 - ** **** ****** PROGRAM STARTED BY nxu - ***** ** ** ** ** PROGRAM PROCESS ID 287845 - **** ** ******* ** PROGRAM STARTED IN /public/home/apclab/nxu/uk/cu100-h2o- - aimd-test_force - - CP2K| version string: CP2K version 6.1 - CP2K| source code revision number: svn:18464 - CP2K| cp2kflags: libint fftw3 libxc elpa=201705 elpa_qr parallel mpi3 scalapack - CP2K| has_no_shared_glibc libderiv_max_am1=6 libint_max_am=7 max_contr=4 mkl - CP2K| is freely available from https://www.cp2k.org/ - CP2K| Program compiled at Tue May 7 00:08:04 CST 2019 - CP2K| Program compiled on tc6000 - CP2K| Program compiled for Linux-x86-64-intel - CP2K| Data directory path /public/source/cp2k-6.1.0/data - CP2K| Input file name cp2k.inp - - GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name /public/source/cp2k-6.1.0/data//BASIS_MO - GLOBAL| Potential file name /public/source/cp2k-6.1.0/data//GTH_POTE - GLOBAL| MM Potential file name MM_POTENTIAL - GLOBAL| Coordinate file name __STD_INPUT__ - GLOBAL| Method name CP2K - GLOBAL| Project name cp2k - GLOBAL| Preferred FFT library FFTW3 - GLOBAL| Preferred diagonalization lib. SL - GLOBAL| Run type MD - GLOBAL| All-to-all communication in single precision F - GLOBAL| FFTs using library dependent lengths F - GLOBAL| Global print level LOW - GLOBAL| Total number of message passing processes 24 - GLOBAL| Number of threads for this process 1 - GLOBAL| This output is from process 0 - GLOBAL| CPU model name : Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz - - MEMORY| system memory details [Kb] - MEMORY| rank 0 min max average - MEMORY| MemTotal 131449580 131449580 131449580 131449580 - MEMORY| MemFree 14125636 14125636 14125636 14125636 - MEMORY| Buffers 427256 427256 427256 427256 - MEMORY| Cached 113148472 113148472 113148472 113148472 - MEMORY| Slab 1079332 1079332 1079332 1079332 - MEMORY| SReclaimable 850496 850496 850496 850496 - MEMORY| MemLikelyFree 128551860 128551860 128551860 128551860 - - - GENERATE| Preliminary Number of Bonds generated: 0 - GENERATE| Achieved consistency in connectivity generation. - - ******************************************************************************* - ******************************************************************************* - ** ** - ** ##### ## ## ** - ** ## ## ## ## ## ** - ** ## ## ## ###### ** - ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** - ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** - ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** - ** ## ### ## ## ## ## ## ## ## ## ## ## ** - ** ####### ##### ## ##### ## ## #### ## ##### ## ** - ** ## ## ** - ** ** - ** ... make the atoms dance ** - ** ** - ** Copyright (C) by CP2K developers group (2000 - 2018) ** - ** ** - ******************************************************************************* - - - TOTAL NUMBERS AND MAXIMUM NUMBERS - - Total number of - Atomic kinds: 3 - - Atoms: 132 - - Shell sets: 132 - - Shells: 644 - - Primitive Cartesian functions: 708 - - Cartesian basis functions: 2112 - - Spherical basis functions: 1844 - - Maximum angular momentum of- Orbital basis functions: 3 - - Local part of the GTH pseudopotential: 2 - - Non-local part of the GTH pseudopotential: 4 - - - SCF PARAMETERS Density guess: RESTART - -------------------------------------------------------- - max_scf: 500 - max_scf_history: 0 - max_diis: 4 - -------------------------------------------------------- - eps_scf: 1.00E-06 - eps_scf_history: 0.00E+00 - eps_diis: 1.00E-01 - eps_eigval: 1.00E-05 - -------------------------------------------------------- - level_shift [a.u.]: 0.00 - added MOs 500 500 - -------------------------------------------------------- - Mixing method: BROYDEN_MIXING - charge density mixing in g-space - -------------------------------------------------------- - Smear method: FERMI_DIRAC - Electronic temperature [K]: 300.0 - Electronic temperature [a.u.]: 9.50E-04 - Accuracy threshold: 1.00E-10 - -------------------------------------------------------- - No outer SCF - - MD| Molecular Dynamics Protocol - MD| Ensemble Type NVT - MD| Number of Time Steps 2 - MD| Time Step [fs] 0.50 - MD| Temperature [K] 300.00 - MD| Temperature tolerance [K] 0.00 - MD| Constraints activated - MD| Tolerance for shake 0.1000E-05 - MD| Print MD information every 1 step(s) - MD| File type Print frequency[steps] File names - MD| Coordinates 1 cp2k-pos-1.xyz - MD| Velocities 1 cp2k-vel-1.xyz - MD| Energies 1 cp2k-1.ener - MD| Dump 20 cp2k-1.restart - - ROT| Rotational Analysis Info - ROT| Principal axes and moments of inertia in atomic units: - ROT| 1 2 3 - ROT| EIGENVALUES 0.381434679E+09 0.447122074E+09 0.459917132E+09 - ROT| X 0.452286651 0.438333257 -0.776724366 - ROT| Y 0.378310829 0.694372806 0.612149756 - ROT| Z 0.807661874 -0.570710401 0.148229333 - ROT| Numer of Rotovibrational vectors: 6 - - Calculation of degrees of freedom - Number of atoms: 132 - Number of Intramolecular constraints: 0 - Number of Intermolecular constraints: 0 - Invariants(translation + rotations): 3 - Degrees of freedom: 393 - - - Restraints Information - Number of Intramolecular restraints: 0 - Number of Intermolecular restraints: 0 - - THERMOSTAT| Thermostat Info for PARTICLES - THERMOSTAT| Type of thermostat Nose-Hoover-Chains - THERMOSTAT| Nose-Hoover-Chain length 3 - THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 33.36 - THERMOSTAT| Order of Yoshida integrator 3 - THERMOSTAT| Number of multiple time steps 2 - THERMOSTAT| Initial Potential Energy 0.000000 - THERMOSTAT| Initial Kinetic Energy 0.000475 - THERMOSTAT| End of Thermostat Info for PARTICLES - - ************************** Velocities initialization ************************** - Initial Temperature 300.00 K - COM velocity: 0.000000000000 -0.000000000000 -0.000000000000 - ******************************************************************************* - - - Spin 1 - - Number of electrons: 376 - Number of occupied orbitals: 376 - Number of molecular orbitals: 876 - - Spin 2 - - Number of electrons: 376 - Number of occupied orbitals: 376 - Number of molecular orbitals: 876 - - Number of orbital functions: 1844 - Number of independent orbital functions: 1844 - - Extrapolation method: initial_guess - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - 1 NoMix/Diag. 0.10E+00 4.0 0.00000473 -2791.8631880279 -2.79E+03 - 2 Broy./Diag. 0.10E+00 5.5 0.00000176 -2791.8673978615 -4.21E-03 - 3 Broy./Diag. 0.10E+00 5.6 0.00000278 -2791.8673824629 1.54E-05 - 4 Broy./Diag. 0.10E+00 5.5 0.00000045 -2791.8673628826 1.96E-05 - - *** SCF run converged in 4 steps *** - - - Electronic density on regular grids: -751.9999998245 0.0000001755 - Core density on regular grids: 751.9999999308 -0.0000000692 - Total charge density on r-space grids: 0.0000001062 - Total charge density g-space grids: 0.0000001062 - - Overlap energy of the core charge distribution: 0.00000127858088 - Self energy of the core charge distribution: -4333.05345429107729 - Core Hamiltonian energy: 1407.49397995580830 - Hartree energy: 624.30200292764744 - Exchange-correlation energy: -490.60572373272350 - Electronic entropic energy: -0.00416901691843 - Fermi energy: -0.00533043279024 - - Total energy: -2791.86736288261091 - - Integrated absolute spin density : 0.0000000000 - WARNING: S**2 computation does not yet treat fractional occupied orbitals - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2791.867357036983321 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 H -0.00022986 -0.00013577 -0.00049300 - 2 1 H 0.00004574 0.00001286 -0.00021297 - 3 1 H 0.00017833 0.00006201 -0.00019739 - 4 1 H 0.00009277 0.00001450 -0.00017004 - 5 1 H -0.00011411 0.00024873 -0.00016097 - 6 1 H 0.00032677 0.00015892 -0.00034887 - 7 1 H -0.00001396 -0.00032189 -0.00016679 - 8 1 H 0.00051501 0.00043671 -0.00048215 - 9 1 H -0.00050559 0.00003640 -0.00034967 - 10 1 H -0.00000820 0.00006898 -0.00008688 - 11 1 H 0.00024747 -0.00004379 -0.00035656 - 12 1 H 0.00000939 -0.00015928 -0.00035535 - 13 1 H 0.00025243 -0.00016696 -0.00029669 - 14 1 H 0.00025189 0.00021719 -0.00013519 - 15 1 H -0.00049917 0.00056415 -0.00030765 - 16 1 H -0.00006814 0.00000543 -0.00014073 - 17 1 H -0.00003630 0.00004326 0.00010699 - 18 1 H -0.00059591 0.00008771 -0.00019057 - 19 1 H 0.00008307 -0.00030089 -0.00049754 - 20 1 H -0.00031704 -0.00032945 0.00014050 - 21 1 H 0.00017859 -0.00013881 -0.00037607 - 22 1 H 0.00125447 -0.00068555 -0.00189666 - 23 1 H -0.00059716 -0.00010911 -0.00062913 - 24 1 H -0.00033447 -0.00001053 0.00016315 - 25 1 H 0.00134965 0.00074573 -0.00110083 - 26 1 H -0.00015874 -0.00023377 -0.00007275 - 27 1 H 0.00028330 0.00001068 0.00017396 - 28 1 H 0.00067342 0.00141108 0.00016600 - 29 1 H 0.00015297 -0.00010669 0.00022029 - 30 1 H 0.00033031 -0.00030660 -0.00024616 - 31 1 H -0.00057924 0.00017784 0.00003946 - 32 1 H -0.00134178 0.00338837 -0.00521905 - 33 1 H -0.00086135 0.00013421 0.00050741 - 34 1 H 0.00043448 0.00041063 -0.00011188 - 35 1 H -0.00017342 -0.00078558 0.00079126 - 36 1 H 0.00009936 -0.00025170 0.00063389 - 37 1 H -0.00276891 0.00154205 -0.00091328 - 38 1 H -0.00004718 -0.00215183 -0.00191570 - 39 1 H 0.00195565 -0.00071401 -0.00186039 - 40 1 H 0.00301162 0.00004608 0.00523141 - 41 1 H -0.00181602 0.00335717 -0.00019462 - 42 1 H -0.00108395 -0.00390451 -0.00072994 - 43 1 H -0.00455805 0.00233387 0.00081755 - 44 1 H -0.00059661 -0.00010012 0.00266729 - 45 1 H -0.00063848 -0.00268972 0.00298896 - 46 1 H 0.00481741 0.00519923 -0.01047650 - 47 1 H -0.00066110 -0.00654027 -0.00124201 - 48 1 H -0.00465129 -0.00064975 -0.01097880 - 49 1 H -0.00045417 0.00482931 0.00283734 - 50 1 H 0.01795602 0.00842007 -0.00822459 - 51 1 H -0.00055227 -0.00634994 0.00125942 - 52 1 H -0.01229946 -0.00205148 0.00419137 - 53 1 H -0.00427695 -0.00823037 0.00520798 - 54 1 H 0.00758709 0.01008084 0.00423419 - 55 1 H -0.00656272 0.01162474 -0.01537368 - 56 1 H -0.00032438 -0.02057775 -0.00753751 - 57 2 O -0.00076334 0.00084962 0.00234418 - 58 2 O -0.00154238 0.00037972 0.00044361 - 59 2 O -0.00029387 -0.00050448 -0.00529572 - 60 2 O -0.00000652 0.00135884 -0.00050225 - 61 2 O 0.00102792 0.00012922 0.00503096 - 62 2 O -0.00035026 -0.00076088 0.00409273 - 63 2 O -0.00081690 0.00027615 0.00462918 - 64 2 O 0.00057463 -0.00045688 0.00466151 - 65 2 O -0.00009951 -0.00038935 0.00367089 - 66 2 O 0.00087082 0.00052849 -0.00183506 - 67 2 O -0.00017490 -0.00007043 -0.00462987 - 68 2 O 0.00198328 0.00009674 0.00053201 - 69 2 O 0.00119937 0.00020623 -0.00678448 - 70 2 O 0.00015640 -0.00172215 0.00201285 - 71 2 O -0.00196795 -0.00134482 0.00435407 - 72 2 O 0.00015426 -0.00230905 -0.00192880 - 73 2 O 0.00129758 -0.00117969 0.00137391 - 74 2 O -0.00098835 -0.00032197 0.00411925 - 75 2 O 0.00083408 0.00654717 -0.00141020 - 76 2 O 0.00189940 0.00572146 -0.00288006 - 77 2 O 0.00117347 -0.00837967 0.02230425 - 78 2 O 0.00407062 -0.00166907 -0.00429214 - 79 2 O -0.00029109 0.00358448 -0.00765050 - 80 2 O 0.00389290 -0.01748412 0.01615020 - 81 2 O -0.01515586 -0.00651340 0.00462606 - 82 2 O 0.00704074 0.02325146 0.00801056 - 83 2 O 0.00564534 -0.00125716 -0.00741703 - 84 2 O -0.00215229 0.00210252 -0.00067511 - 85 3 Cu 0.00018081 -0.00002625 -0.00004173 - 86 3 Cu 0.00002598 0.00008208 -0.00242849 - 87 3 Cu -0.00007526 0.00009648 -0.00142154 - 88 3 Cu -0.00000872 -0.00009519 0.00026886 - 89 3 Cu 0.00007205 -0.00008748 -0.00205778 - 90 3 Cu -0.00003253 -0.00009703 -0.00165078 - 91 3 Cu -0.00002554 -0.00015342 -0.00194239 - 92 3 Cu -0.00019180 0.00007334 -0.00098987 - 93 3 Cu 0.00001348 -0.00003689 -0.00167315 - 94 3 Cu 0.00011457 0.00020464 -0.00132377 - 95 3 Cu -0.00023804 -0.00000172 -0.00022774 - 96 3 Cu 0.00017614 -0.00001293 -0.00152236 - 97 3 Cu -0.00008182 0.00002499 -0.00106650 - 98 3 Cu 0.00009170 -0.00034197 -0.00164677 - 99 3 Cu -0.00017686 -0.00010567 -0.00210110 - 100 3 Cu -0.00001625 -0.00016813 -0.00160101 - 101 3 Cu -0.00048755 0.00084880 0.00298924 - 102 3 Cu 0.00111423 0.00115977 0.00225361 - 103 3 Cu -0.00135350 0.00240795 0.00323730 - 104 3 Cu 0.00039599 0.00181105 0.00310311 - 105 3 Cu 0.00156694 0.00103959 0.00447175 - 106 3 Cu 0.00100602 -0.00007888 0.00564324 - 107 3 Cu 0.00038440 -0.00060038 0.00266400 - 108 3 Cu -0.00026513 0.00083471 0.00304344 - 109 3 Cu 0.00249728 -0.00118908 0.00737516 - 110 3 Cu -0.00095036 0.00120971 0.00484766 - 111 3 Cu 0.00085824 0.00237740 0.00405029 - 112 3 Cu -0.00027653 -0.00008114 0.00288706 - 113 3 Cu 0.00052739 -0.00038939 0.00492108 - 114 3 Cu -0.00059129 -0.00016575 0.00521348 - 115 3 Cu -0.00019214 0.00068018 0.00244886 - 116 3 Cu 0.00059308 0.00012040 0.00268430 - 117 3 Cu -0.00073161 0.00090135 0.00031314 - 118 3 Cu 0.00042214 -0.00148108 -0.00002173 - 119 3 Cu 0.00000407 0.00011115 -0.00334710 - 120 3 Cu -0.00031805 0.00047811 0.00163103 - 121 3 Cu -0.00034882 -0.00128562 0.00091899 - 122 3 Cu -0.00009299 0.00008045 -0.00256815 - 123 3 Cu 0.00018747 0.00022483 0.00405435 - 124 3 Cu -0.00006993 0.00048854 -0.00333844 - 125 3 Cu 0.00010935 0.00026660 -0.00225980 - 126 3 Cu 0.00065710 -0.00061092 0.00096128 - 127 3 Cu 0.00193824 0.00061232 0.00007119 - 128 3 Cu 0.00126443 -0.00036529 0.00027645 - 129 3 Cu 0.00033193 -0.00017841 -0.00302791 - 130 3 Cu -0.00022105 0.00008591 0.00155020 - 131 3 Cu 0.00008569 -0.00044808 0.00032086 - 132 3 Cu -0.00008912 -0.00007169 -0.00147972 - SUM OF ATOMIC FORCES 0.00936265 0.00643956 0.03584699 0.03760497 - - MD_ENERGIES| Initialization proceeding - - - ******************************** GO CP2K GO! ********************************** - INITIAL POTENTIAL ENERGY[hartree] = -0.279186735704E+04 - INITIAL KINETIC ENERGY[hartree] = 0.186683764487E+00 - INITIAL TEMPERATURE[K] = 300.000 - INITIAL VOLUME[bohr^3] = 0.162830387070E+05 - INITIAL CELL LNTHS[bohr] = 0.1935550E+02 0.1935550E+02 0.4346370E+02 - INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 - ******************************** GO CP2K GO! ********************************** - - Spin 1 - - Number of electrons: 376 - Number of occupied orbitals: 380 - Number of molecular orbitals: 876 - - Spin 2 - - Number of electrons: 376 - Number of occupied orbitals: 380 - Number of molecular orbitals: 876 - - Number of orbital functions: 1844 - Number of independent orbital functions: 1844 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - 1 Broy./Diag. 0.10E+00 3.8 0.02159123 -2791.8462829580 -2.79E+03 - 2 Broy./Diag. 0.10E+00 5.5 0.00062121 -2791.8738228556 -2.75E-02 - 3 Broy./Diag. 0.10E+00 5.5 0.00400265 -2791.8704581787 3.36E-03 - 4 Broy./Diag. 0.10E+00 5.5 0.00015030 -2791.8446778939 2.58E-02 - 5 Broy./Diag. 0.10E+00 5.5 0.00048065 -2791.8626573391 -1.80E-02 - 6 Broy./Diag. 0.10E+00 5.5 0.00013594 -2791.8817959540 -1.91E-02 - 7 Broy./Diag. 0.10E+00 5.5 0.00010040 -2791.8685733048 1.32E-02 - 8 Broy./Diag. 0.10E+00 5.6 0.00009396 -2791.8616518463 6.92E-03 - 9 Broy./Diag. 0.10E+00 5.6 0.00008035 -2791.8695966824 -7.94E-03 - 10 Broy./Diag. 0.10E+00 5.6 0.00009527 -2791.8708531762 -1.26E-03 - 11 Broy./Diag. 0.10E+00 5.6 0.00001407 -2791.8652630149 5.59E-03 - 12 Broy./Diag. 0.10E+00 5.6 0.00005363 -2791.8655483836 -2.85E-04 - 13 Broy./Diag. 0.10E+00 5.6 0.00001076 -2791.8672762293 -1.73E-03 - 14 Broy./Diag. 0.10E+00 5.6 0.00002121 -2791.8658040279 1.47E-03 - 15 Broy./Diag. 0.10E+00 5.6 0.00003242 -2791.8639043304 1.90E-03 - 16 Broy./Diag. 0.10E+00 5.6 0.00000735 -2791.8634485766 4.56E-04 - 17 Broy./Diag. 0.10E+00 5.6 0.00001345 -2791.8640685356 -6.20E-04 - 18 Broy./Diag. 0.10E+00 5.6 0.00000859 -2791.8652349958 -1.17E-03 - 19 Broy./Diag. 0.10E+00 5.6 0.00001895 -2791.8648548701 3.80E-04 - 20 Broy./Diag. 0.10E+00 5.6 0.00000422 -2791.8641550955 7.00E-04 - 21 Broy./Diag. 0.10E+00 5.6 0.00000896 -2791.8640355856 1.20E-04 - 22 Broy./Diag. 0.10E+00 5.6 0.00000415 -2791.8640067752 2.88E-05 - 23 Broy./Diag. 0.10E+00 5.6 0.00000137 -2791.8640675132 -6.07E-05 - 24 Broy./Diag. 0.10E+00 5.6 0.00000290 -2791.8643916841 -3.24E-04 - 25 Broy./Diag. 0.10E+00 5.6 0.00000220 -2791.8648473760 -4.56E-04 - 26 Broy./Diag. 0.10E+00 5.6 0.00000201 -2791.8645612429 2.86E-04 - 27 Broy./Diag. 0.10E+00 5.6 0.00000081 -2791.8641977080 3.64E-04 - - *** SCF run converged in 27 steps *** - - - Electronic density on regular grids: -751.9999998286 0.0000001714 - Core density on regular grids: 751.9999999307 -0.0000000693 - Total charge density on r-space grids: 0.0000001021 - Total charge density g-space grids: 0.0000001021 - - Overlap energy of the core charge distribution: 0.00000133552913 - Self energy of the core charge distribution: -4333.05345429107729 - Core Hamiltonian energy: 1407.56629650839386 - Hartree energy: 624.25271166673599 - Exchange-correlation energy: -490.62558651522397 - Electronic entropic energy: -0.00416639933775 - Fermi energy: -0.00528076027334 - - Total energy: -2791.86419770804559 - - Integrated absolute spin density : 0.0000000000 - WARNING: S**2 computation does not yet treat fractional occupied orbitals - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2791.864262781982688 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 H -0.00021479 0.00067600 0.00463602 - 2 1 H -0.00058016 0.00132010 -0.00013773 - 3 1 H -0.01262388 0.00067794 0.00253486 - 4 1 H -0.00138690 0.00346867 -0.00502344 - 5 1 H -0.00345562 0.00280934 -0.00309727 - 6 1 H 0.00165473 0.00169149 -0.00197578 - 7 1 H 0.00142536 0.00721786 0.00257009 - 8 1 H 0.00107038 -0.00127784 0.00046906 - 9 1 H 0.00416261 -0.00146555 0.00384818 - 10 1 H -0.00180364 -0.01165723 -0.00376846 - 11 1 H -0.00221948 0.00588912 -0.00253783 - 12 1 H 0.00290043 0.00113890 0.00254741 - 13 1 H 0.00633645 -0.00165707 -0.00465765 - 14 1 H -0.00397119 -0.00995294 -0.00083937 - 15 1 H -0.00140674 0.00253845 -0.00200065 - 16 1 H -0.00019689 0.00074006 -0.00216829 - 17 1 H 0.00182973 -0.00246982 -0.00189013 - 18 1 H -0.00209590 -0.00022029 -0.00027150 - 19 1 H 0.00368920 -0.00214102 -0.00272376 - 20 1 H -0.00044477 -0.00042014 -0.00102772 - 21 1 H 0.00073450 -0.00321761 0.00317859 - 22 1 H -0.00210997 0.00168775 0.00408038 - 23 1 H 0.01314480 -0.00799753 -0.00653788 - 24 1 H 0.00223613 -0.00200390 -0.00221315 - 25 1 H -0.01211882 -0.00704369 -0.00209666 - 26 1 H 0.00234440 0.00299332 0.00039711 - 27 1 H 0.00007060 -0.00032279 0.00249363 - 28 1 H 0.00635070 0.00489302 0.00119390 - 29 1 H 0.00777439 -0.00619947 0.00132604 - 30 1 H 0.00122686 -0.00065844 -0.00040964 - 31 1 H -0.00008392 -0.00455643 -0.00263935 - 32 1 H -0.00145725 0.00295753 -0.00558337 - 33 1 H -0.00195940 0.00065573 0.00339567 - 34 1 H -0.00094211 0.00047492 0.00371077 - 35 1 H 0.00099659 0.00027462 0.00075445 - 36 1 H 0.00512619 -0.00831137 -0.00078744 - 37 1 H -0.00303978 0.00070884 -0.00184117 - 38 1 H -0.00139022 -0.00421461 -0.00235979 - 39 1 H 0.00487207 -0.00030354 -0.00598967 - 40 1 H 0.00567993 -0.00006164 0.01180487 - 41 1 H -0.00540561 0.00950043 0.00411851 - 42 1 H 0.00156512 -0.00382695 0.00155110 - 43 1 H -0.00622471 0.00450056 0.00116055 - 44 1 H 0.00444517 0.01098625 -0.00106148 - 45 1 H -0.00378740 0.00120222 0.00458868 - 46 1 H -0.00268852 -0.00131545 -0.00524932 - 47 1 H -0.00138537 -0.01220652 -0.00443997 - 48 1 H 0.00103413 0.00124670 -0.00607690 - 49 1 H -0.00066927 0.00576712 0.00344085 - 50 1 H 0.01264274 0.00588311 -0.00598738 - 51 1 H 0.00003551 0.00140070 -0.00488471 - 52 1 H -0.01887139 -0.00454860 0.00261124 - 53 1 H -0.00430195 -0.00657263 0.00460886 - 54 1 H 0.01550239 0.01604420 0.00922541 - 55 1 H -0.00639507 0.01133036 -0.01335261 - 56 1 H 0.00066968 -0.01929850 -0.00627904 - 57 2 O 0.00139607 -0.00242090 0.00049877 - 58 2 O -0.00267347 -0.00175924 0.00309521 - 59 2 O 0.00773044 0.00045276 -0.01227401 - 60 2 O 0.00058955 -0.01018139 0.00210003 - 61 2 O -0.00333800 0.01374197 0.01359850 - 62 2 O 0.00175720 -0.00499770 0.00566105 - 63 2 O -0.00531281 0.00316316 -0.00235217 - 64 2 O 0.00051103 -0.00073576 0.00895021 - 65 2 O 0.00594084 0.01065802 0.00327673 - 66 2 O -0.00225691 0.00197710 0.00003778 - 67 2 O -0.00048099 -0.00109522 -0.00567576 - 68 2 O -0.01101459 0.00760549 0.00326791 - 69 2 O -0.00296332 -0.00311932 -0.00758647 - 70 2 O 0.00370201 -0.00384502 -0.00329503 - 71 2 O 0.00917698 0.00862816 0.00766411 - 72 2 O -0.01337812 0.00053039 -0.00339467 - 73 2 O 0.00181792 0.00362998 0.00452530 - 74 2 O -0.00861898 0.00771547 0.01008472 - 75 2 O 0.00179027 0.00905186 -0.00106772 - 76 2 O 0.00136516 0.00683091 -0.00960843 - 77 2 O 0.00316580 -0.00360086 0.01308553 - 78 2 O 0.00074047 -0.01504781 0.00009668 - 79 2 O -0.00244576 0.00800208 -0.01086906 - 80 2 O 0.00765837 -0.02350153 0.01056746 - 81 2 O -0.00589892 -0.00804755 0.00000088 - 82 2 O 0.01274151 0.02512189 0.00839910 - 83 2 O -0.00206703 -0.00945281 -0.01070272 - 84 2 O -0.00223901 -0.00655437 0.00485398 - 85 3 Cu 0.00013883 0.00007948 -0.00009788 - 86 3 Cu -0.00005759 0.00043724 -0.00251801 - 87 3 Cu 0.00015134 -0.00007751 -0.00146480 - 88 3 Cu 0.00038762 0.00015955 0.00038505 - 89 3 Cu -0.00001027 0.00013307 -0.00205574 - 90 3 Cu -0.00019150 0.00003251 -0.00156047 - 91 3 Cu 0.00000965 -0.00015101 -0.00193647 - 92 3 Cu -0.00027722 0.00015997 -0.00078245 - 93 3 Cu -0.00010376 0.00017003 -0.00168749 - 94 3 Cu -0.00011744 0.00020987 -0.00113106 - 95 3 Cu -0.00019894 0.00001782 -0.00021180 - 96 3 Cu 0.00026996 0.00003260 -0.00169544 - 97 3 Cu -0.00004310 0.00015789 -0.00102570 - 98 3 Cu 0.00002378 -0.00021821 -0.00163188 - 99 3 Cu -0.00025259 -0.00031613 -0.00209633 - 100 3 Cu -0.00023057 -0.00027107 -0.00164267 - 101 3 Cu -0.00030201 0.00083415 0.00297032 - 102 3 Cu 0.00126429 0.00101808 0.00225508 - 103 3 Cu -0.00116070 0.00237503 0.00325167 - 104 3 Cu 0.00070402 0.00196948 0.00308277 - 105 3 Cu 0.00131472 0.00101682 0.00421765 - 106 3 Cu 0.00098186 -0.00041794 0.00537199 - 107 3 Cu 0.00024164 -0.00039717 0.00248664 - 108 3 Cu -0.00037368 0.00084662 0.00284711 - 109 3 Cu 0.00250599 -0.00116918 0.00727046 - 110 3 Cu -0.00076613 0.00101942 0.00495356 - 111 3 Cu 0.00095073 0.00255639 0.00398568 - 112 3 Cu -0.00045799 -0.00021966 0.00279348 - 113 3 Cu 0.00041354 -0.00048721 0.00476631 - 114 3 Cu -0.00084481 -0.00010038 0.00543998 - 115 3 Cu -0.00013476 0.00069681 0.00257233 - 116 3 Cu 0.00066504 0.00004635 0.00262534 - 117 3 Cu -0.00108220 0.00043300 0.00022713 - 118 3 Cu 0.00049863 -0.00179007 -0.00024378 - 119 3 Cu -0.00047651 0.00031478 -0.00341442 - 120 3 Cu -0.00041608 0.00076680 0.00148417 - 121 3 Cu -0.00029993 -0.00109552 0.00096943 - 122 3 Cu -0.00007795 0.00038274 -0.00251773 - 123 3 Cu 0.00001991 -0.00070041 0.00418248 - 124 3 Cu 0.00025724 0.00029797 -0.00312095 - 125 3 Cu -0.00026362 0.00050680 -0.00216681 - 126 3 Cu 0.00115124 0.00002892 0.00062683 - 127 3 Cu 0.00188723 0.00080662 0.00001362 - 128 3 Cu 0.00101114 0.00002019 0.00023610 - 129 3 Cu 0.00047532 0.00017675 -0.00309748 - 130 3 Cu 0.00024262 -0.00054753 0.00150357 - 131 3 Cu 0.00010751 -0.00031021 0.00017243 - 132 3 Cu -0.00070183 -0.00037128 -0.00145492 - SUM OF ATOMIC FORCES 0.01051849 0.00856677 0.03641191 0.03885686 - - ******************************************************************************* - ENSEMBLE TYPE = NVT - STEP NUMBER = 1 - TIME [fs] = 0.500000 - CONSERVED QUANTITY [hartree] = -0.279168013085E+04 - - INSTANTANEOUS AVERAGES - CPU TIME [s] = 189.35 189.35 - ENERGY DRIFT PER ATOM [K] = 0.161227425822E+00 0.000000000000E+00 - POTENTIAL ENERGY[hartree] = -0.279186426278E+04 -0.279186426278E+04 - KINETIC ENERGY [hartree] = 0.183377348384E+00 0.183377348384E+00 - TEMPERATURE [K] = 294.687 294.687 - ******************************************************************************* - - - Spin 1 - - Number of electrons: 376 - Number of occupied orbitals: 380 - Number of molecular orbitals: 876 - - Spin 2 - - Number of electrons: 376 - Number of occupied orbitals: 380 - Number of molecular orbitals: 876 - - Number of orbital functions: 1844 - Number of independent orbital functions: 1844 - - Extrapolation method: ASPC - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - 1 Broy./Diag. 0.10E+00 3.7 0.02140482 -2791.8400586211 -2.79E+03 - 2 Broy./Diag. 0.10E+00 5.4 0.00058917 -2791.8597685538 -1.97E-02 - 3 Broy./Diag. 0.10E+00 5.4 0.00370547 -2791.8590630695 7.05E-04 - 4 Broy./Diag. 0.10E+00 5.4 0.00012260 -2791.8367456730 2.23E-02 - 5 Broy./Diag. 0.10E+00 5.4 0.00043467 -2791.8548546375 -1.81E-02 - 6 Broy./Diag. 0.10E+00 5.5 0.00012435 -2791.8744960079 -1.96E-02 - 7 Broy./Diag. 0.10E+00 5.5 0.00009025 -2791.8596582111 1.48E-02 - 8 Broy./Diag. 0.10E+00 5.5 0.00009115 -2791.8525148079 7.14E-03 - 9 Broy./Diag. 0.10E+00 5.5 0.00006751 -2791.8608135229 -8.30E-03 - 10 Broy./Diag. 0.10E+00 5.5 0.00008610 -2791.8622881969 -1.47E-03 - 11 Broy./Diag. 0.10E+00 5.5 0.00001237 -2791.8574516032 4.84E-03 - 12 Broy./Diag. 0.10E+00 5.5 0.00006419 -2791.8574356155 1.60E-05 - 13 Broy./Diag. 0.10E+00 5.5 0.00001160 -2791.8587761492 -1.34E-03 - 14 Broy./Diag. 0.10E+00 5.5 0.00004062 -2791.8572208644 1.56E-03 - 15 Broy./Diag. 0.10E+00 5.5 0.00001724 -2791.8548964617 2.32E-03 - 16 Broy./Diag. 0.10E+00 5.5 0.00001144 -2791.8558335614 -9.37E-04 - 17 Broy./Diag. 0.10E+00 5.5 0.00002007 -2791.8567085149 -8.75E-04 - 18 Broy./Diag. 0.10E+00 5.5 0.00001420 -2791.8570696854 -3.61E-04 - 19 Broy./Diag. 0.10E+00 5.5 0.00000658 -2791.8566746386 3.95E-04 - 20 Broy./Diag. 0.10E+00 5.5 0.00000380 -2791.8555632831 1.11E-03 - 21 Broy./Diag. 0.10E+00 5.5 0.00000933 -2791.8553949107 1.68E-04 - 22 Broy./Diag. 0.10E+00 5.5 0.00000314 -2791.8557319444 -3.37E-04 - 23 Broy./Diag. 0.10E+00 5.5 0.00000215 -2791.8561480687 -4.16E-04 - 24 Broy./Diag. 0.10E+00 5.5 0.00000413 -2791.8564768717 -3.29E-04 - 25 Broy./Diag. 0.10E+00 5.5 0.00000207 -2791.8565551743 -7.83E-05 - 26 Broy./Diag. 0.10E+00 5.5 0.00000156 -2791.8563379524 2.17E-04 - 27 Broy./Diag. 0.10E+00 5.5 0.00000079 -2791.8559318951 4.06E-04 - - *** SCF run converged in 27 steps *** - - - Electronic density on regular grids: -751.9999998352 0.0000001648 - Core density on regular grids: 751.9999999308 -0.0000000692 - Total charge density on r-space grids: 0.0000000956 - Total charge density g-space grids: 0.0000000956 - - Overlap energy of the core charge distribution: 0.00000145494520 - Self energy of the core charge distribution: -4333.05345429107729 - Core Hamiltonian energy: 1407.65783011926987 - Hartree energy: 624.19334833609173 - Exchange-correlation energy: -490.64949383909345 - Electronic entropic energy: -0.00416367284920 - Fermi energy: -0.00525396100347 - - Total energy: -2791.85593189508381 - - Integrated absolute spin density : 0.0000000000 - WARNING: S**2 computation does not yet treat fractional occupied orbitals - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2791.856070742402608 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 H -0.00019239 0.00138268 0.00910702 - 2 1 H -0.00118770 0.00261965 -0.00003070 - 3 1 H -0.02453893 0.00095589 0.00527244 - 4 1 H -0.00254984 0.00650399 -0.00935049 - 5 1 H -0.00625445 0.00497017 -0.00569049 - 6 1 H 0.00274494 0.00311096 -0.00342557 - 7 1 H 0.00285935 0.01343493 0.00500962 - 8 1 H 0.00155548 -0.00300084 0.00148964 - 9 1 H 0.00855683 -0.00265058 0.00764542 - 10 1 H -0.00363250 -0.02246476 -0.00740521 - 11 1 H -0.00429608 0.01090386 -0.00458431 - 12 1 H 0.00546966 0.00222533 0.00523493 - 13 1 H 0.01133526 -0.00283577 -0.00824742 - 14 1 H -0.00827397 -0.01984602 -0.00160011 - 15 1 H -0.00238690 0.00433975 -0.00361898 - 16 1 H -0.00018777 0.00145485 -0.00395913 - 17 1 H 0.00345429 -0.00462037 -0.00366278 - 18 1 H -0.00342609 -0.00056295 -0.00026020 - 19 1 H 0.00704219 -0.00384490 -0.00480794 - 20 1 H -0.00043370 -0.00033087 -0.00219668 - 21 1 H 0.00115470 -0.00609653 0.00645413 - 22 1 H -0.00503266 0.00362817 0.00909417 - 23 1 H 0.02623615 -0.01608897 -0.01243257 - 24 1 H 0.00456750 -0.00387864 -0.00451041 - 25 1 H -0.02538669 -0.01466191 -0.00278913 - 26 1 H 0.00452354 0.00601522 0.00071407 - 27 1 H -0.00006053 -0.00059241 0.00462809 - 28 1 H 0.01131283 0.00758142 0.00196133 - 29 1 H 0.01509545 -0.01219245 0.00231899 - 30 1 H 0.00191116 -0.00084449 -0.00069425 - 31 1 H 0.00036249 -0.00910683 -0.00507711 - 32 1 H -0.00154599 0.00229103 -0.00559647 - 33 1 H -0.00297025 0.00115074 0.00607605 - 34 1 H -0.00246351 0.00047963 0.00731580 - 35 1 H 0.00212398 0.00132841 0.00074892 - 36 1 H 0.00997840 -0.01626142 -0.00229172 - 37 1 H -0.00316836 -0.00017472 -0.00255823 - 38 1 H -0.00241435 -0.00588603 -0.00282419 - 39 1 H 0.00736857 -0.00004910 -0.00933507 - 40 1 H 0.00767168 -0.00002260 0.01696732 - 41 1 H -0.00819394 0.01451270 0.00758405 - 42 1 H 0.00407896 -0.00377763 0.00377767 - 43 1 H -0.00729286 0.00612412 0.00132173 - 44 1 H 0.00876047 0.01982449 -0.00399746 - 45 1 H -0.00638192 0.00471835 0.00595852 - 46 1 H -0.01076831 -0.00847358 0.00034920 - 47 1 H -0.00203854 -0.01647165 -0.00690269 - 48 1 H 0.00713820 0.00323840 -0.00043055 - 49 1 H -0.00078137 0.00608276 0.00365072 - 50 1 H 0.00574649 0.00228533 -0.00293839 - 51 1 H 0.00088984 0.00939212 -0.01103204 - 52 1 H -0.02328684 -0.00653804 0.00135665 - 53 1 H -0.00430962 -0.00419681 0.00369557 - 54 1 H 0.02131788 0.01993666 0.01324356 - 55 1 H -0.00623865 0.01022967 -0.00983889 - 56 1 H 0.00188189 -0.01638079 -0.00382630 - 57 2 O 0.00297361 -0.00514840 -0.00106509 - 58 2 O -0.00356883 -0.00378648 0.00560186 - 59 2 O 0.01512845 0.00145721 -0.01886315 - 60 2 O 0.00086767 -0.01995346 0.00443920 - 61 2 O -0.00658133 0.02611943 0.02132226 - 62 2 O 0.00353387 -0.00829822 0.00704151 - 63 2 O -0.00937604 0.00606806 -0.00887727 - 64 2 O 0.00067898 -0.00116486 0.01269750 - 65 2 O 0.01188400 0.02138013 0.00296979 - 66 2 O -0.00536283 0.00314759 0.00169179 - 67 2 O -0.00109393 -0.00217659 -0.00653983 - 68 2 O -0.02339955 0.01532630 0.00621666 - 69 2 O -0.00667991 -0.00639395 -0.00752434 - 70 2 O 0.00677829 -0.00528790 -0.00784967 - 71 2 O 0.02031290 0.01831550 0.01059574 - 72 2 O -0.02580981 0.00389220 -0.00453046 - 73 2 O 0.00216709 0.00836162 0.00717658 - 74 2 O -0.01562830 0.01574107 0.01528848 - 75 2 O 0.00234843 0.01085456 -0.00074157 - 76 2 O 0.00101456 0.00771072 -0.01565871 - 77 2 O 0.00526623 0.00175332 0.00264626 - 78 2 O -0.00250751 -0.02556638 0.00398811 - 79 2 O -0.00396895 0.01100291 -0.01329931 - 80 2 O 0.01057951 -0.02752346 0.00434703 - 81 2 O 0.00436733 -0.00812711 -0.00506630 - 82 2 O 0.01600772 0.02476575 0.00727209 - 83 2 O -0.00765833 -0.01626642 -0.01277964 - 84 2 O -0.00271561 -0.01482080 0.01072771 - 85 3 Cu 0.00009637 0.00018711 -0.00013586 - 86 3 Cu -0.00014256 0.00078755 -0.00257085 - 87 3 Cu 0.00037717 -0.00025931 -0.00146915 - 88 3 Cu 0.00077314 0.00041209 0.00050245 - 89 3 Cu -0.00009259 0.00035482 -0.00207806 - 90 3 Cu -0.00034629 0.00015505 -0.00147268 - 91 3 Cu 0.00004928 -0.00014385 -0.00197053 - 92 3 Cu -0.00035481 0.00024325 -0.00057167 - 93 3 Cu -0.00021937 0.00037292 -0.00170667 - 94 3 Cu -0.00035343 0.00021389 -0.00093475 - 95 3 Cu -0.00015925 0.00003673 -0.00019779 - 96 3 Cu 0.00036410 0.00007040 -0.00180713 - 97 3 Cu -0.00000706 0.00028795 -0.00095439 - 98 3 Cu -0.00004292 -0.00009356 -0.00166586 - 99 3 Cu -0.00033223 -0.00052564 -0.00210577 - 100 3 Cu -0.00044034 -0.00037536 -0.00170560 - 101 3 Cu -0.00011368 0.00081691 0.00294252 - 102 3 Cu 0.00141590 0.00087735 0.00225210 - 103 3 Cu -0.00097167 0.00234222 0.00326419 - 104 3 Cu 0.00099386 0.00213780 0.00302065 - 105 3 Cu 0.00109683 0.00098711 0.00390896 - 106 3 Cu 0.00094641 -0.00071533 0.00504375 - 107 3 Cu 0.00010243 -0.00018897 0.00229013 - 108 3 Cu -0.00048036 0.00085715 0.00264886 - 109 3 Cu 0.00250568 -0.00114376 0.00712742 - 110 3 Cu -0.00057774 0.00082289 0.00504162 - 111 3 Cu 0.00102360 0.00272340 0.00389079 - 112 3 Cu -0.00061461 -0.00036516 0.00265580 - 113 3 Cu 0.00029341 -0.00058324 0.00459409 - 114 3 Cu -0.00113608 -0.00000531 0.00557048 - 115 3 Cu -0.00006507 0.00071262 0.00267218 - 116 3 Cu 0.00073731 -0.00003023 0.00256045 - 117 3 Cu -0.00142172 -0.00004212 0.00014643 - 118 3 Cu 0.00057127 -0.00209679 -0.00048770 - 119 3 Cu -0.00092327 0.00049833 -0.00345012 - 120 3 Cu -0.00051262 0.00105170 0.00132778 - 121 3 Cu -0.00025188 -0.00090955 0.00101099 - 122 3 Cu -0.00006300 0.00070922 -0.00246754 - 123 3 Cu -0.00015248 -0.00162829 0.00432645 - 124 3 Cu 0.00059684 0.00010246 -0.00287864 - 125 3 Cu -0.00061769 0.00074702 -0.00203577 - 126 3 Cu 0.00161071 0.00066957 0.00035313 - 127 3 Cu 0.00183602 0.00100328 -0.00003308 - 128 3 Cu 0.00077514 0.00037686 0.00018102 - 129 3 Cu 0.00061373 0.00053219 -0.00312697 - 130 3 Cu 0.00070194 -0.00119116 0.00145384 - 131 3 Cu 0.00013129 -0.00017470 0.00002850 - 132 3 Cu -0.00135067 -0.00069093 -0.00138632 - SUM OF ATOMIC FORCES 0.01087024 0.01017860 0.03788899 0.04071046 - - ******************************************************************************* - ENSEMBLE TYPE = NVT - STEP NUMBER = 2 - TIME [fs] = 1.000000 - CONSERVED QUANTITY [hartree] = -0.279167993512E+04 - - INSTANTANEOUS AVERAGES - CPU TIME [s] = 157.11 173.23 - ENERGY DRIFT PER ATOM [K] = 0.629459527986E+00 0.314729763993E+00 - POTENTIAL ENERGY[hartree] = -0.279185607074E+04 -0.279186016676E+04 - KINETIC ENERGY [hartree] = 0.175111784068E+00 0.179244566226E+00 - TEMPERATURE [K] = 281.404 288.045 - ******************************************************************************* - - - ------------------------------------------------------------------------------- - - - - - DBCSR STATISTICS - - - - - ------------------------------------------------------------------------------- - COUNTER TOTAL BLAS SMM ACC - flops 5 x 12 x 5 15052800 100.0% 0.0% 0.0% - flops 13 x 12 x 5 19568640 100.0% 0.0% 0.0% - flops 5 x 12 x 13 19568640 100.0% 0.0% 0.0% - flops 13 x 12 x 13 25309440 100.0% 0.0% 0.0% - flops 25 x 12 x 5 64512000 100.0% 0.0% 0.0% - flops 5 x 12 x 25 64512000 100.0% 0.0% 0.0% - flops 13 x 12 x 25 83304000 100.0% 0.0% 0.0% - flops 25 x 12 x 13 83304000 100.0% 0.0% 0.0% - flops 25 x 12 x 25 276480000 100.0% 0.0% 0.0% - flops 5 x 5 x 76 776294400 100.0% 0.0% 0.0% - flops 13 x 5 x 76 991477760 100.0% 0.0% 0.0% - flops 5 x 13 x 76 991477760 100.0% 0.0% 0.0% - flops 5 x 32 x 5 1083801600 100.0% 0.0% 0.0% - flops 13 x 13 x 76 1328377856 100.0% 0.0% 0.0% - flops 13 x 32 x 5 1408942080 100.0% 0.0% 0.0% - flops 5 x 32 x 13 1408942080 100.0% 0.0% 0.0% - flops 13 x 32 x 13 1822279680 100.0% 0.0% 0.0% - flops 5 x 5 x 96 2941747200 100.0% 0.0% 0.0% - flops 25 x 5 x 76 3268608000 100.0% 0.0% 0.0% - flops 5 x 25 x 76 3268608000 100.0% 0.0% 0.0% - flops 13 x 5 x 96 3757178880 100.0% 0.0% 0.0% - flops 5 x 13 x 96 3757178880 100.0% 0.0% 0.0% - flops 13 x 25 x 76 4198604800 100.0% 0.0% 0.0% - flops 25 x 13 x 76 4242867200 100.0% 0.0% 0.0% - flops 25 x 32 x 5 4644864000 100.0% 0.0% 0.0% - flops 5 x 32 x 25 4644864000 100.0% 0.0% 0.0% - flops 13 x 13 x 96 5033852928 100.0% 0.0% 0.0% - flops 5 x 5 x 64 5229772800 100.0% 0.0% 0.0% - flops 13 x 32 x 25 5997888000 100.0% 0.0% 0.0% - flops 25 x 32 x 13 5997888000 100.0% 0.0% 0.0% - flops 13 x 5 x 64 6679429120 100.0% 0.0% 0.0% - flops 5 x 13 x 64 6679429120 100.0% 0.0% 0.0% - flops 13 x 13 x 64 8949071872 100.0% 0.0% 0.0% - flops 25 x 5 x 96 12386304000 100.0% 0.0% 0.0% - flops 5 x 25 x 96 12386304000 100.0% 0.0% 0.0% - flops 25 x 25 x 76 14300160000 100.0% 0.0% 0.0% - flops 13 x 25 x 96 15910502400 100.0% 0.0% 0.0% - flops 25 x 13 x 96 16078233600 100.0% 0.0% 0.0% - flops 25 x 32 x 25 19906560000 100.0% 0.0% 0.0% - flops 25 x 5 x 64 22020096000 100.0% 0.0% 0.0% - flops 5 x 25 x 64 22020096000 100.0% 0.0% 0.0% - flops 13 x 25 x 64 28285337600 100.0% 0.0% 0.0% - flops 25 x 13 x 64 28583526400 100.0% 0.0% 0.0% - flops 25 x 25 x 96 54190080000 100.0% 0.0% 0.0% - flops 25 x 25 x 64 96337920000 100.0% 0.0% 0.0% - flops inhomo. stacks 0 0.0% 0.0% 0.0% - flops total 432.160178E+09 100.0% 0.0% 0.0% - flops max/rank 19.042264E+09 100.0% 0.0% 0.0% - matmuls inhomo. stacks 0 0.0% 0.0% 0.0% - matmuls total 17364160 100.0% 0.0% 0.0% - number of processed stacks 355968 100.0% 0.0% 0.0% - average stack size 48.8 0.0 0.0 - marketing flops 378.444186E+09 - ------------------------------------------------------------------------------- - # multiplications 136 - max memory usage/rank 348.073984E+06 - # max total images/rank 3 - # max 3D layers 1 - # MPI messages exchanged 81600 - MPI messages size (bytes): - total size 18.144055E+09 - min size 149.504000E+03 - max size 608.792000E+03 - average size 222.353625E+03 - MPI breakdown and total messages size (bytes): - size <= 128 0 0 - 128 < size <= 8192 0 0 - 8192 < size <= 32768 0 0 - 32768 < size <= 131072 0 0 - 131072 < size <= 4194304 81600 18144051840 - 4194304 < size <= 16777216 0 0 - 16777216 < size 0 0 - ------------------------------------------------------------------------------- - - *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** - *** MPI ranks might lead to poor performance. *** - *** Used ranks: 24 *** - *** Suggested: 25 49 *** - - ------------------------------------------------------------------------------- - - MEMORY| Estimated peak process memory [MiB] 333 - - ------------------------------------------------------------------------------- - - - - - MESSAGE PASSING PERFORMANCE - - - - - ------------------------------------------------------------------------------- - - ROUTINE CALLS AVE VOLUME [Bytes] - MP_Group 132 - MP_Bcast 2188 264034. - MP_Allreduce 2303 380. - MP_Sync 10 - MP_Alltoall 6065 2879679. - MP_ISendRecv 11224 33984. - MP_Wait 37456 - MP_comm_split 6 - MP_ISend 23452 136936. - MP_IRecv 23212 137457. - MP_Recv 260 472064. - MP_Memory 26008 - ------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - - - - - R E F E R E N C E S - - - - - ------------------------------------------------------------------------------- - - CP2K version 6.1, the CP2K developers group (2018). - CP2K is freely available from https://www.cp2k.org/ . - - Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. - Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). - GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. - http://dx.doi.org/10.1002/9781118670712.ch8 - - - Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. - PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). - Sparse matrix multiplication: The distributed block-compressed sparse - row library. - http://dx.doi.org/10.1016/j.parco.2014.03.012 - - - Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. - WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). - CP2K: atomistic simulations of condensed matter systems. - http://dx.doi.org/10.1002/wcms.1159 - - - VandeVondele, J; Hutter, J. - JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). - Gaussian basis sets for accurate calculations on molecular systems in - gas and condensed phases. - http://dx.doi.org/10.1063/1.2770708 - - - Krack, M. - THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). - Pseudopotentials for H to Kr optimized for gradient-corrected - exchange-correlation functionals. - http://dx.doi.org/10.1007/s00214-005-0655-y - - - VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; - Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). - QUICKSTEP: Fast and accurate density functional calculations using a - mixed Gaussian and plane waves approach. - http://dx.doi.org/10.1016/j.cpc.2004.12.014 - - - Frigo, M; Johnson, SG. - PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). - The design and implementation of FFTW3. - http://dx.doi.org/10.1109/JPROC.2004.840301 - - - Kolafa, J. - JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). - Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. - http://dx.doi.org/10.1002/jcc.10385 - - - Hartwigsen, C; Goedecker, S; Hutter, J. - PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). - Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. - http://dx.doi.org/10.1103/PhysRevB.58.3641 - - - Lippert, G; Hutter, J; Parrinello, M. - MOLECULAR PHYSICS, 92 (3), 477-487 (1997). - A hybrid Gaussian and plane wave density functional scheme. - http://dx.doi.org/10.1080/002689797170220 - - - Perdew, JP; Burke, K; Ernzerhof, M. - PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). - Generalized gradient approximation made simple. - http://dx.doi.org/10.1103/PhysRevLett.77.3865 - - - Goedecker, S; Teter, M; Hutter, J. - PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). - Separable dual-space Gaussian pseudopotentials. - http://dx.doi.org/10.1103/PhysRevB.54.1703 - - - NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984). - A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS - METHODS. - http://dx.doi.org/10.1063/1.447334 - - - NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984). - A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE. - http://dx.doi.org/10.1080/00268978400101201 - - - ------------------------------------------------------------------------------- - - - - - T I M I N G - - - - - ------------------------------------------------------------------------------- - SUBROUTINE CALLS ASD SELF TIME TOTAL TIME - MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM - CP2K 1 1.0 0.010 0.012 346.712 346.713 - qs_mol_dyn_low 1 2.0 0.003 0.004 346.469 346.472 - qs_forces 3 3.7 0.001 0.001 346.445 346.445 - qs_energies 3 4.7 0.000 0.000 329.649 329.652 - scf_env_do_scf 3 5.7 0.000 0.000 320.907 321.094 - scf_env_do_scf_inner_loop 58 6.9 0.005 0.007 320.892 321.079 - velocity_verlet 2 3.0 0.001 0.001 315.565 315.565 - rebuild_ks_matrix 61 8.8 0.000 0.000 166.198 166.209 - qs_ks_build_kohn_sham_matrix 61 9.8 0.010 0.012 166.198 166.209 - qs_ks_update_qs_env 58 7.9 0.001 0.001 155.822 155.845 - sum_up_and_integrate 61 10.8 0.258 0.299 135.085 135.105 - integrate_v_rspace 122 11.8 93.562 126.932 134.826 134.888 - qs_rho_update_rho 61 8.0 0.001 0.001 99.394 99.411 - calculate_rho_elec 122 9.0 67.490 89.581 99.393 99.410 - qs_scf_new_mos 58 7.9 0.003 0.005 59.723 59.766 - eigensolver 116 8.9 0.008 0.013 55.707 55.746 - mp_alltoall_d11v 1807 12.2 34.105 54.016 34.105 54.016 - rs_distribute_matrix 250 11.3 0.394 0.523 34.462 53.954 - density_rs2pw 122 10.0 0.007 0.008 30.151 45.664 - cp_fm_syevd 122 10.0 0.001 0.001 43.991 44.140 - cp_fm_syevd_base 122 11.0 43.800 44.115 43.800 44.115 - rs_pw_transfer 982 12.3 0.009 0.010 27.942 43.413 - mp_waitany 15308 14.3 23.710 39.400 23.710 39.400 - rs_pw_transfer_RS2PW_180 125 11.9 0.707 0.800 23.450 39.006 - pw_transfer 2248 12.4 0.169 0.228 32.758 34.115 - fft_wrap_pw1pw2 2126 13.4 0.022 0.030 32.402 33.801 - fft_wrap_pw1pw2_180 1394 14.4 2.961 3.593 31.212 32.680 - qs_vxc_create 61 10.8 0.002 0.002 28.666 28.761 - xc_vxc_pw_create 61 11.8 0.897 1.032 28.665 28.760 - fft3d_ps 2126 15.4 14.143 16.005 23.326 27.441 - xc_rho_set_and_dset_create 61 12.8 0.421 0.455 14.720 14.785 - mp_alltoall_z22v 2126 17.4 6.057 12.057 6.057 12.057 - cp_fm_triangular_multiply 348 9.9 11.769 11.896 11.769 11.896 - gspace_mixing 55 7.9 0.131 0.134 10.494 10.494 - qs_ks_update_qs_env_forces 3 4.7 0.000 0.000 10.459 10.460 - x_to_yz 1147 16.7 1.813 2.067 5.103 8.326 - potential_pw2rs 122 12.8 0.021 0.022 7.372 7.441 - broyden_mixing 55 8.9 6.371 7.103 7.225 7.287 - ------------------------------------------------------------------------------- - - The number of warnings for this run is : 1 - - ------------------------------------------------------------------------------- - **** **** ****** ** PROGRAM ENDED AT 2019-12-21 14:12:30.188 - ***** ** *** *** ** PROGRAM RAN ON node16 - ** **** ****** PROGRAM RAN BY nxu - ***** ** ** ** ** PROGRAM PROCESS ID 287845 - **** ** ******* ** PROGRAM STOPPED IN /public/home/apclab/nxu/uk/cu100-h2o- - aimd-test_force diff --git a/tests/cp2k/aimd/cp2k.pbs b/tests/cp2k/aimd/cp2k.pbs deleted file mode 100644 index a5b05efa3..000000000 --- a/tests/cp2k/aimd/cp2k.pbs +++ /dev/null @@ -1,17 +0,0 @@ -#/bin/bash -#PBS -N cp2k -#PBS -q batch -#PBS -l nodes=1:ppn=24 -#PBS -j oe -#PBS -l walltime=1000:0:0 - -JOB=cp2k.inp -JOBNAME=`basename "$JOB" .inp` - -nprocs=`cat $PBS_NODEFILE | wc -l` -source /public/software/profile.d/cp2k.sh - -cd $PBS_O_WORKDIR -mpirun -np $nprocs -machinefile $PBS_NODEFILE /public/source/cp2k-6.1.0/exe/Linux-x86-64-intel/cp2k.popt -i $JOB -o "$JOBNAME.log" - - diff --git a/tests/cp2k/aimd/deepmd/box.raw b/tests/cp2k/aimd/deepmd/box.raw deleted file mode 100644 index b63a7234e..000000000 --- a/tests/cp2k/aimd/deepmd/box.raw +++ /dev/null @@ -1,3 +0,0 @@ -1.024248981475830078e+01 0.000000000000000000e+00 0.000000000000000000e+00 6.271716226903761935e-16 1.024248981475830078e+01 0.000000000000000000e+00 1.408343787828714427e-15 1.408343787828714427e-15 2.300000000000000000e+01 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z@s|B*L9Db7zi2xBDcBFXYiz{Zzv5tW&)%#$vL{+N4iIii Date: Fri, 17 Dec 2021 20:39:47 +0800 Subject: [PATCH 2/4] add log file --- tests/cp2k/aimd/cp2k.log | 65942 +++++++++++++++++++++++++++++++++++++ 1 file changed, 65942 insertions(+) create mode 100644 tests/cp2k/aimd/cp2k.log diff --git a/tests/cp2k/aimd/cp2k.log b/tests/cp2k/aimd/cp2k.log new file mode 100644 index 000000000..29869ced2 --- /dev/null +++ b/tests/cp2k/aimd/cp2k.log @@ -0,0 +1,65942 @@ + DBCSR| CPU Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2021-12-17 12:15:02.905 + ***** ** *** *** ** PROGRAM STARTED ON c51-010 + ** **** ****** PROGRAM STARTED BY jyhu + ***** ** ** ** ** PROGRAM PROCESS ID 3901 + **** ** ******* ** PROGRAM STARTED IN /data/jyhu/1-CP2K/1-cubic-CoO/2-cut-1 + 11/1-O-term/5-Deep-auto/dpworkdir/8db + 970e2ea4e8493bb49cc742c6c726c94a951e7 + /01.reftraj + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mon Mar 8 20:53:19 CST 2021 + CP2K| Program compiled on mgt01 + CP2K| Program compiled for local + CP2K| Data directory path /data/jyhu/basis/ + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name /data/jyhu/basis/BASIS_MOLOPT + GLOBAL| Potential file name /data/jyhu/basis/GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name DPGEN + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. ELPA + GLOBAL| Run type MD + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 72 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz + GLOBAL| CPUID 1002 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65549312 65549312 65549312 65549312 + MEMORY| MemFree 62123524 62123524 62237356 62170714 + MEMORY| Buffers 0 0 0 0 + MEMORY| Cached 143160 106880 143160 128745 + MEMORY| Slab 202256 197660 202256 200340 + MEMORY| SReclaimable 47744 45796 47744 46941 + MEMORY| MemLikelyFree 62314428 62314428 62391520 62346401 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 5013.881 + CELL_TOP| Vector a [angstrom 10.451 0.000 0.000 |a| = 10.451 + CELL_TOP| Vector b [angstrom 0.000 12.068 0.000 |b| = 12.068 + CELL_TOP| Vector c [angstrom 0.000 0.000 39.754 |c| = 39.754 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 5013.881 + CELL| Vector a [angstrom]: 10.451 0.000 0.000 |a| = 10.451 + CELL| Vector b [angstrom]: 0.000 12.068 0.000 |b| = 12.068 + CELL| Vector c [angstrom]: 0.000 0.000 39.754 |c| = 39.754 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 5013.881 + CELL_REF| Vector a [angstrom 10.451 0.000 0.000 |a| = 10.451 + CELL_REF| Vector b [angstrom 0.000 12.068 0.000 |b| = 12.068 + CELL_REF| Vector c [angstrom 0.000 0.000 39.754 |c| = 39.754 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + DFT+U| Method MULLIKEN + DFT+U| Check atomic kind information for details + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 5 + QS| Density cutoff [a.u.]: 400.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 400.0 + QS| 2) grid level 133.3 + QS| 3) grid level 44.4 + QS| 4) grid level 14.8 + QS| 5) grid level 4.9 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: O Number of atoms: 199 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + 2. Atomic kind: Co Number of atoms: 32 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 3. Atomic kind: Al Number of atoms: 32 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 4. Atomic kind: H Number of atoms: 270 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 4 + - Atoms: 533 + - Shell sets: 533 + - Shells: 2317 + - Primitive Cartesian functions: 2729 + - Cartesian basis functions: 6120 + - Spherical basis functions: 5601 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 O 8 9.752513 3.555121 9.902300 6.00 15.9994 + 2 1 O 8 7.129771 11.013863 9.880623 6.00 15.9994 + 3 1 O 8 7.113007 7.898882 9.778825 6.00 15.9994 + 4 1 O 8 9.945808 6.454564 10.164236 6.00 15.9994 + 5 1 O 8 4.482232 9.531518 9.905649 6.00 15.9994 + 6 1 O 8 1.868471 10.940976 9.879891 6.00 15.9994 + 7 1 O 8 1.984706 7.826417 9.905896 6.00 15.9994 + 8 1 O 8 4.629804 6.536617 9.954210 6.00 15.9994 + 9 1 O 8 7.188777 5.070185 9.893972 6.00 15.9994 + 10 1 O 8 7.198565 1.984055 10.006659 6.00 15.9994 + 11 1 O 8 9.663944 0.448325 9.955313 6.00 15.9994 + 12 1 O 8 4.742653 3.457729 10.113170 6.00 15.9994 + 13 1 O 8 2.156431 4.821499 9.909894 6.00 15.9994 + 14 1 O 8 1.895249 2.002091 9.913526 6.00 15.9994 + 15 1 O 8 4.517438 0.482944 9.867376 6.00 15.9994 + 16 1 O 8 9.659512 9.520127 10.083832 6.00 15.9994 + 17 2 Co 27 2.830458 9.407841 8.866285 17.00 58.9332 + 18 2 Co 27 0.190763 10.994073 8.880025 17.00 58.9332 + 19 2 Co 27 2.859923 6.419636 8.706992 17.00 58.9332 + 20 2 Co 27 2.766637 3.366203 8.780844 17.00 58.9332 + 21 2 Co 27 8.026923 9.481405 8.691903 17.00 58.9332 + 22 2 Co 27 5.449388 8.028998 8.736114 17.00 58.9332 + 23 2 Co 27 5.364389 10.920103 8.767964 17.00 58.9332 + 24 2 Co 27 0.102824 2.021182 8.881447 17.00 58.9332 + 25 2 Co 27 0.249862 5.002307 8.779921 17.00 58.9332 + 26 2 Co 27 8.000794 0.468650 8.791291 17.00 58.9332 + 27 2 Co 27 5.441781 1.995163 8.877519 17.00 58.9332 + 28 2 Co 27 8.010461 3.438855 8.947085 17.00 58.9332 + 29 2 Co 27 8.068178 6.464077 8.703060 17.00 58.9332 + 30 2 Co 27 2.844411 0.397473 8.856628 17.00 58.9332 + 31 2 Co 27 5.434619 4.900477 8.843612 17.00 58.9332 + 32 2 Co 27 0.183816 7.994346 8.926649 17.00 58.9332 + 33 1 O 8 6.358050 6.371094 7.445432 6.00 15.9994 + 34 1 O 8 8.917737 10.984982 7.622369 6.00 15.9994 + 35 1 O 8 6.223883 3.470780 7.699280 6.00 15.9994 + 36 1 O 8 8.975698 7.877117 7.632357 6.00 15.9994 + 37 1 O 8 9.007499 4.935045 7.621765 6.00 15.9994 + 38 1 O 8 8.799413 1.951185 7.537472 6.00 15.9994 + 39 1 O 8 6.378835 9.463481 7.431726 6.00 15.9994 + 40 1 O 8 1.100041 6.502877 7.540446 6.00 15.9994 + 41 1 O 8 1.096272 3.523590 7.595779 6.00 15.9994 + 42 1 O 8 3.715228 7.989363 7.453834 6.00 15.9994 + 43 1 O 8 3.666255 11.004588 7.516340 6.00 15.9994 + 44 1 O 8 1.040773 0.432521 7.664354 6.00 15.9994 + 45 1 O 8 6.275555 0.456749 7.577145 6.00 15.9994 + 46 1 O 8 3.681956 1.905012 7.552532 6.00 15.9994 + 47 1 O 8 3.637028 4.946563 7.501552 6.00 15.9994 + 48 1 O 8 1.181846 9.424862 7.638848 6.00 15.9994 + 49 3 Co 27 7.085352 11.069370 6.205121 17.00 58.9332 + 50 3 Co 27 9.766174 9.480773 6.303349 17.00 58.9332 + 51 3 Co 27 9.900752 6.346651 6.353069 17.00 58.9332 + 52 3 Co 27 4.594356 3.624476 6.383232 17.00 58.9332 + 53 3 Co 27 1.912244 4.899560 6.224401 17.00 58.9332 + 54 3 Co 27 1.924720 2.065375 6.292081 17.00 58.9332 + 55 3 Co 27 1.912260 10.998893 6.457560 17.00 58.9332 + 56 3 Co 27 1.853139 8.033379 6.289036 17.00 58.9332 + 57 3 Co 27 4.591078 6.522927 6.306542 17.00 58.9332 + 58 3 Co 27 4.427067 9.459233 6.305142 17.00 58.9332 + 59 3 Co 27 7.207828 7.920233 6.369405 17.00 58.9332 + 60 3 Co 27 7.287864 4.916069 6.365053 17.00 58.9332 + 61 3 Co 27 9.869134 0.408220 6.369319 17.00 58.9332 + 62 3 Co 27 7.098473 1.808167 6.290853 17.00 58.9332 + 63 3 Co 27 9.814851 3.389083 6.399063 17.00 58.9332 + 64 3 Co 27 4.523728 0.486550 6.369953 17.00 58.9332 + 65 1 O 8 5.436649 8.075802 5.152425 6.00 15.9994 + 66 1 O 8 0.234663 7.953945 5.031055 6.00 15.9994 + 67 1 O 8 8.162888 6.472736 5.116749 6.00 15.9994 + 68 1 O 8 5.314571 11.035811 5.105144 6.00 15.9994 + 69 1 O 8 2.840139 6.479811 5.077977 6.00 15.9994 + 70 1 O 8 8.094213 3.345878 5.175921 6.00 15.9994 + 71 1 O 8 8.199175 9.466412 5.112380 6.00 15.9994 + 72 1 O 8 0.255856 1.919080 5.136594 6.00 15.9994 + 73 1 O 8 0.246754 10.930261 4.994617 6.00 15.9994 + 74 1 O 8 5.445344 4.970517 5.113479 6.00 15.9994 + 75 1 O 8 8.071611 0.357811 5.043460 6.00 15.9994 + 76 1 O 8 5.494243 1.979106 5.053722 6.00 15.9994 + 77 1 O 8 0.221302 4.890310 5.012386 6.00 15.9994 + 78 1 O 8 2.816636 0.559521 5.115424 6.00 15.9994 + 79 1 O 8 2.712803 3.438834 5.057492 6.00 15.9994 + 80 1 O 8 2.745007 9.471224 5.029391 6.00 15.9994 + 81 2 Co 27 3.559628 8.067291 3.809445 17.00 58.9332 + 82 2 Co 27 6.204655 9.512913 3.736331 17.00 58.9332 + 83 2 Co 27 8.870757 10.932375 3.808489 17.00 58.9332 + 84 2 Co 27 3.779637 2.030984 3.863428 17.00 58.9332 + 85 2 Co 27 1.081194 9.423479 3.814740 17.00 58.9332 + 86 2 Co 27 1.013278 6.349607 3.797712 17.00 58.9332 + 87 2 Co 27 6.265109 0.505695 3.883524 17.00 58.9332 + 88 2 Co 27 8.868775 4.881554 3.905337 17.00 58.9332 + 89 2 Co 27 9.021384 1.915482 3.813633 17.00 58.9332 + 90 2 Co 27 6.226206 3.339925 3.788323 17.00 58.9332 + 91 2 Co 27 6.271274 6.501292 3.922129 17.00 58.9332 + 92 2 Co 27 1.089467 0.454134 3.893029 17.00 58.9332 + 93 2 Co 27 1.132881 3.559814 3.719794 17.00 58.9332 + 94 2 Co 27 3.682815 4.982526 3.866033 17.00 58.9332 + 95 2 Co 27 3.541229 11.066534 3.877221 17.00 58.9332 + 96 2 Co 27 8.922302 7.910048 3.878013 17.00 58.9332 + 97 1 O 8 1.955509 1.995073 2.536685 6.00 15.9994 + 98 1 O 8 2.071492 5.160780 2.510413 6.00 15.9994 + 99 1 O 8 4.525433 9.545676 2.608912 6.00 15.9994 + 100 1 O 8 4.423295 0.484629 2.501311 6.00 15.9994 + 101 1 O 8 7.064505 4.969317 2.757897 6.00 15.9994 + 102 1 O 8 1.937926 11.187171 2.654382 6.00 15.9994 + 103 1 O 8 4.650151 3.575084 2.567616 6.00 15.9994 + 104 1 O 8 1.856320 8.009429 2.437006 6.00 15.9994 + 105 1 O 8 4.529045 6.477759 2.631447 6.00 15.9994 + 106 1 O 8 6.994525 1.882759 2.447560 6.00 15.9994 + 107 1 O 8 9.696189 6.617089 2.650679 6.00 15.9994 + 108 1 O 8 7.043541 10.996832 2.522852 6.00 15.9994 + 109 1 O 8 9.842920 3.482782 2.635945 6.00 15.9994 + 110 1 O 8 9.705386 0.413082 2.594185 6.00 15.9994 + 111 1 O 8 9.713045 9.552497 2.577799 6.00 15.9994 + 112 1 O 8 7.156005 8.039750 2.608867 6.00 15.9994 + 113 3 Co 27 0.255817 5.026042 1.408190 17.00 58.9332 + 114 3 Co 27 7.776630 9.537895 1.317902 17.00 58.9332 + 115 3 Co 27 2.690040 0.532966 1.230047 17.00 58.9332 + 116 3 Co 27 5.309619 11.138587 1.158169 17.00 58.9332 + 117 3 Co 27 5.437014 5.076598 1.396555 17.00 58.9332 + 118 3 Co 27 5.352378 7.876331 1.515053 17.00 58.9332 + 119 3 Co 27 2.800510 6.698356 1.314458 17.00 58.9332 + 120 3 Co 27 10.410266 11.095949 1.283216 17.00 58.9332 + 121 3 Co 27 0.092783 7.952972 1.390827 17.00 58.9332 + 122 3 Co 27 7.939045 0.318303 1.393724 17.00 58.9332 + 123 3 Co 27 5.467583 1.986666 1.152845 17.00 58.9332 + 124 3 Co 27 2.681853 9.639687 1.331233 17.00 58.9332 + 125 3 Co 27 2.973045 3.645448 1.220528 17.00 58.9332 + 126 3 Co 27 0.240212 1.917239 1.408042 17.00 58.9332 + 127 3 Co 27 7.950391 6.485780 1.482570 17.00 58.9332 + 128 3 Co 27 8.025404 3.448414 1.405263 17.00 58.9332 + 129 1 O 8 3.773738 5.195265 0.184037 6.00 15.9994 + 130 1 O 8 3.712924 2.047051 0.209692 6.00 15.9994 + 131 1 O 8 5.943034 9.384737 0.161445 6.00 15.9994 + 132 1 O 8 8.736433 11.012019 0.253267 6.00 15.9994 + 133 1 O 8 1.064152 3.526141 0.272363 6.00 15.9994 + 134 1 O 8 8.965834 5.047484 0.379243 6.00 15.9994 + 135 1 O 8 6.090137 0.449993 39.515886 6.00 15.9994 + 136 1 O 8 8.856332 1.890805 0.358277 6.00 15.9994 + 137 1 O 8 6.356206 3.498525 0.186377 6.00 15.9994 + 138 1 O 8 6.362781 6.553659 0.361793 6.00 15.9994 + 139 1 O 8 1.157322 6.529417 0.263344 6.00 15.9994 + 140 1 O 8 3.569934 8.179145 39.594539 6.00 15.9994 + 141 1 O 8 3.540258 10.973919 0.124155 6.00 15.9994 + 142 1 O 8 0.901823 9.504662 0.261453 6.00 15.9994 + 143 1 O 8 8.897574 7.838247 0.195309 6.00 15.9994 + 144 1 O 8 0.953797 0.422115 0.147809 6.00 15.9994 + 145 4 H 1 9.689879 3.452831 10.833514 1.00 1.0079 + 146 4 H 1 7.142847 11.043235 10.911335 1.00 1.0079 + 147 4 H 1 6.987390 7.990915 10.735160 1.00 1.0079 + 148 4 H 1 0.163432 6.435662 10.832079 1.00 1.0079 + 149 4 H 1 4.711121 9.620486 10.881945 1.00 1.0079 + 150 4 H 1 2.080949 11.161988 10.801457 1.00 1.0079 + 151 4 H 1 2.138962 7.608085 10.838503 1.00 1.0079 + 152 4 H 1 4.143002 7.088818 10.599106 1.00 1.0079 + 153 4 H 1 7.133299 5.096627 10.897749 1.00 1.0079 + 154 4 H 1 7.286636 1.914692 10.953870 1.00 1.0079 + 155 4 H 1 9.621847 0.636778 10.931396 1.00 1.0079 + 156 4 H 1 3.928061 3.584507 10.755959 1.00 1.0079 + 157 4 H 1 1.992868 4.791271 10.896723 1.00 1.0079 + 158 4 H 1 1.676907 1.948225 10.866429 1.00 1.0079 + 159 4 H 1 4.499816 0.576004 10.834144 1.00 1.0079 + 160 4 H 1 9.413650 9.505356 11.021379 1.00 1.0079 + 161 4 H 1 3.972056 4.789613 39.042514 1.00 1.0079 + 162 4 H 1 3.547664 2.190360 39.019521 1.00 1.0079 + 163 4 H 1 6.401743 9.276603 39.036587 1.00 1.0079 + 164 4 H 1 8.649827 11.354454 39.115158 1.00 1.0079 + 165 4 H 1 0.970177 3.572484 39.083226 1.00 1.0079 + 166 4 H 1 8.903305 4.954022 39.162283 1.00 1.0079 + 167 4 H 1 5.317218 0.784546 38.925150 1.00 1.0079 + 168 4 H 1 8.890992 1.827083 39.139899 1.00 1.0079 + 169 4 H 1 6.433452 3.427827 38.980926 1.00 1.0079 + 170 4 H 1 6.230597 6.713331 39.139046 1.00 1.0079 + 171 4 H 1 1.012663 6.120479 39.112238 1.00 1.0079 + 172 4 H 1 4.132659 8.949049 39.315578 1.00 1.0079 + 173 4 H 1 3.644275 10.625343 38.963318 1.00 1.0079 + 174 4 H 1 0.557137 9.351599 39.103161 1.00 1.0079 + 175 4 H 1 9.007423 7.210434 39.188541 1.00 1.0079 + 176 4 H 1 0.704467 0.856731 39.073326 1.00 1.0079 + 177 1 O 8 2.063495 8.669572 37.283263 6.00 15.9994 + 178 4 H 1 2.994317 8.685067 36.880423 1.00 1.0079 + 179 4 H 1 2.357747 8.607469 38.256366 1.00 1.0079 + 180 1 O 8 6.879361 0.577959 13.424938 6.00 15.9994 + 181 4 H 1 7.428851 1.019114 14.116287 1.00 1.0079 + 182 4 H 1 7.269487 11.731190 13.376351 1.00 1.0079 + 183 1 O 8 5.031170 7.051101 37.604769 6.00 15.9994 + 184 4 H 1 4.495963 7.353961 38.439695 1.00 1.0079 + 185 4 H 1 4.454401 6.333920 37.287619 1.00 1.0079 + 186 1 O 8 9.539960 3.555867 36.651640 6.00 15.9994 + 187 4 H 1 8.886045 4.224125 36.790172 1.00 1.0079 + 188 4 H 1 10.170167 3.883274 35.924026 1.00 1.0079 + 189 1 O 8 10.030978 9.940757 27.624984 6.00 15.9994 + 190 4 H 1 0.504490 9.886994 27.379231 1.00 1.0079 + 191 4 H 1 9.449854 9.834956 26.751668 1.00 1.0079 + 192 1 O 8 1.038028 4.147616 26.658198 6.00 15.9994 + 193 4 H 1 1.158944 3.380037 26.009302 1.00 1.0079 + 194 4 H 1 0.495503 3.784697 27.448413 1.00 1.0079 + 195 1 O 8 0.139042 8.271772 19.055996 6.00 15.9994 + 196 4 H 1 9.864573 7.912545 18.490323 1.00 1.0079 + 197 4 H 1 0.185060 7.640162 19.820045 1.00 1.0079 + 198 1 O 8 3.826635 3.693056 37.618962 6.00 15.9994 + 199 4 H 1 3.704018 4.177537 36.742669 1.00 1.0079 + 200 4 H 1 4.715554 3.312805 37.548577 1.00 1.0079 + 201 1 O 8 1.676369 3.002623 16.149636 6.00 15.9994 + 202 4 H 1 1.190573 3.807649 16.392741 1.00 1.0079 + 203 4 H 1 1.053788 2.405274 16.697293 1.00 1.0079 + 204 1 O 8 0.732012 6.289921 36.977205 6.00 15.9994 + 205 4 H 1 1.343015 7.127416 36.984904 1.00 1.0079 + 206 4 H 1 1.251416 5.884719 36.259845 1.00 1.0079 + 207 1 O 8 2.113568 9.158692 17.518500 6.00 15.9994 + 208 4 H 1 2.462358 8.397181 16.951387 1.00 1.0079 + 209 4 H 1 1.402258 8.855570 18.062937 1.00 1.0079 + 210 1 O 8 8.861822 9.613629 25.123889 6.00 15.9994 + 211 4 H 1 9.438378 8.913890 24.591793 1.00 1.0079 + 212 4 H 1 8.048159 9.153035 25.617146 1.00 1.0079 + 213 1 O 8 1.464515 10.861135 12.750366 6.00 15.9994 + 214 4 H 1 0.986506 10.327168 12.070503 1.00 1.0079 + 215 4 H 1 0.913109 11.680859 12.847396 1.00 1.0079 + 216 1 O 8 9.512867 10.378901 20.705838 6.00 15.9994 + 217 4 H 1 9.423655 11.261144 20.324232 1.00 1.0079 + 218 4 H 1 9.923600 9.797750 20.061639 1.00 1.0079 + 219 1 O 8 8.380438 8.995642 37.379254 6.00 15.9994 + 220 4 H 1 7.978604 9.923880 37.247443 1.00 1.0079 + 221 4 H 1 8.560835 8.843635 38.363006 1.00 1.0079 + 222 1 O 8 6.966024 11.219886 17.109408 6.00 15.9994 + 223 4 H 1 7.472755 10.789126 16.329171 1.00 1.0079 + 224 4 H 1 6.537321 12.030961 16.644543 1.00 1.0079 + 225 1 O 8 7.597220 6.214538 26.528464 6.00 15.9994 + 226 4 H 1 6.893634 6.879705 26.421031 1.00 1.0079 + 227 4 H 1 7.234254 5.432798 27.059038 1.00 1.0079 + 228 1 O 8 4.800866 2.644864 34.040130 6.00 15.9994 + 229 4 H 1 4.108082 2.139261 34.533934 1.00 1.0079 + 230 4 H 1 5.667055 2.351291 34.163534 1.00 1.0079 + 231 1 O 8 10.365156 6.395514 21.559032 6.00 15.9994 + 232 4 H 1 0.509039 5.659567 21.265305 1.00 1.0079 + 233 4 H 1 0.066288 6.782590 22.448578 1.00 1.0079 + 234 1 O 8 8.651421 1.971361 26.286757 6.00 15.9994 + 235 4 H 1 9.367929 2.472012 26.762228 1.00 1.0079 + 236 4 H 1 7.731097 1.960243 26.756929 1.00 1.0079 + 237 1 O 8 6.190246 11.332542 35.232127 6.00 15.9994 + 238 4 H 1 5.389410 11.841130 35.363490 1.00 1.0079 + 239 4 H 1 6.795762 11.640945 36.040400 1.00 1.0079 + 240 1 O 8 7.732349 9.704871 13.271970 6.00 15.9994 + 241 4 H 1 8.033812 8.774274 12.819429 1.00 1.0079 + 242 4 H 1 7.915319 9.712785 14.261888 1.00 1.0079 + 243 1 O 8 7.464826 11.570396 37.578722 6.00 15.9994 + 244 4 H 1 6.964323 11.831979 38.521458 1.00 1.0079 + 245 4 H 1 8.280195 0.053691 37.487087 1.00 1.0079 + 246 1 O 8 7.807016 6.688960 21.715293 6.00 15.9994 + 247 4 H 1 7.657635 7.652818 21.828841 1.00 1.0079 + 248 4 H 1 8.791704 6.512105 21.591414 1.00 1.0079 + 249 1 O 8 3.409438 7.053132 21.973764 6.00 15.9994 + 250 4 H 1 4.081490 6.774866 21.278491 1.00 1.0079 + 251 4 H 1 3.661823 7.992423 22.204107 1.00 1.0079 + 252 1 O 8 7.347288 1.617929 22.259817 6.00 15.9994 + 253 4 H 1 7.928631 2.261518 22.667403 1.00 1.0079 + 254 4 H 1 6.425404 1.899321 22.442829 1.00 1.0079 + 255 1 O 8 7.079989 5.309686 23.680788 6.00 15.9994 + 256 4 H 1 7.363145 5.670854 24.587937 1.00 1.0079 + 257 4 H 1 7.442180 5.954474 22.969680 1.00 1.0079 + 258 1 O 8 10.023944 0.158766 24.897201 6.00 15.9994 + 259 4 H 1 9.670534 11.334195 25.184056 1.00 1.0079 + 260 4 H 1 9.412177 0.801135 25.235056 1.00 1.0079 + 261 1 O 8 6.073935 11.899044 28.992797 6.00 15.9994 + 262 4 H 1 6.176873 0.696470 28.605967 1.00 1.0079 + 263 4 H 1 6.775125 11.309888 28.711607 1.00 1.0079 + 264 1 O 8 7.094772 9.329020 21.733446 6.00 15.9994 + 265 4 H 1 7.834298 9.492899 21.147849 1.00 1.0079 + 266 4 H 1 7.334486 9.928979 22.440439 1.00 1.0079 + 267 1 O 8 3.766428 4.681298 16.306508 6.00 15.9994 + 268 4 H 1 4.148928 4.650400 17.204449 1.00 1.0079 + 269 4 H 1 3.125725 3.944305 16.259919 1.00 1.0079 + 270 1 O 8 6.450253 2.642001 17.465892 6.00 15.9994 + 271 4 H 1 6.861246 2.436542 18.348989 1.00 1.0079 + 272 4 H 1 5.770560 2.018250 17.262825 1.00 1.0079 + 273 1 O 8 4.233260 10.120859 21.239443 6.00 15.9994 + 274 4 H 1 5.122049 9.831824 21.490721 1.00 1.0079 + 275 4 H 1 4.030418 11.024113 21.554063 1.00 1.0079 + 276 1 O 8 3.228640 0.706700 35.298134 6.00 15.9994 + 277 4 H 1 2.730628 0.357480 36.100662 1.00 1.0079 + 278 4 H 1 2.967622 0.175440 34.559665 1.00 1.0079 + 279 1 O 8 9.396645 3.391620 23.980372 6.00 15.9994 + 280 4 H 1 8.818755 4.155546 23.734031 1.00 1.0079 + 281 4 H 1 9.109410 3.181548 24.887745 1.00 1.0079 + 282 1 O 8 0.787024 11.262530 22.584047 6.00 15.9994 + 283 4 H 1 0.177889 10.888260 21.883789 1.00 1.0079 + 284 4 H 1 0.210218 11.711213 23.265561 1.00 1.0079 + 285 1 O 8 9.476184 4.901619 32.597751 6.00 15.9994 + 286 4 H 1 8.919028 5.041087 33.381404 1.00 1.0079 + 287 4 H 1 9.934364 4.087355 32.685790 1.00 1.0079 + 288 1 O 8 8.299214 7.350027 17.648816 6.00 15.9994 + 289 4 H 1 8.326650 6.366427 17.384760 1.00 1.0079 + 290 4 H 1 7.383543 7.678081 17.671565 1.00 1.0079 + 291 1 O 8 8.782197 5.323437 30.020481 6.00 15.9994 + 292 4 H 1 9.498086 5.910645 29.775231 1.00 1.0079 + 293 4 H 1 9.074231 5.114090 30.928802 1.00 1.0079 + 294 1 O 8 10.182880 6.521628 26.133148 6.00 15.9994 + 295 4 H 1 0.176230 5.671083 26.252291 1.00 1.0079 + 296 4 H 1 9.216033 6.328588 26.389804 1.00 1.0079 + 297 1 O 8 0.619786 1.336028 12.594148 6.00 15.9994 + 298 4 H 1 1.470838 1.739065 12.977240 1.00 1.0079 + 299 4 H 1 10.408043 2.099318 12.790331 1.00 1.0079 + 300 1 O 8 7.482038 9.731014 28.398066 6.00 15.9994 + 301 4 H 1 7.178526 9.413349 29.340539 1.00 1.0079 + 302 4 H 1 8.423080 9.396376 28.226874 1.00 1.0079 + 303 1 O 8 1.507284 10.895235 30.630049 6.00 15.9994 + 304 4 H 1 1.238942 11.345613 29.862964 1.00 1.0079 + 305 4 H 1 0.806111 10.168388 30.760054 1.00 1.0079 + 306 1 O 8 3.962729 4.590484 18.999413 6.00 15.9994 + 307 4 H 1 4.620459 5.153936 19.442822 1.00 1.0079 + 308 4 H 1 3.891356 3.693616 19.325216 1.00 1.0079 + 309 1 O 8 6.072028 1.957337 27.585675 6.00 15.9994 + 310 4 H 1 5.356165 1.647078 26.941394 1.00 1.0079 + 311 4 H 1 5.869266 2.866936 27.808554 1.00 1.0079 + 312 1 O 8 3.613801 8.858028 33.668557 6.00 15.9994 + 313 4 H 1 3.943272 9.678563 33.195669 1.00 1.0079 + 314 4 H 1 4.119043 8.856305 34.580064 1.00 1.0079 + 315 1 O 8 6.052822 5.384110 30.824756 6.00 15.9994 + 316 4 H 1 5.988979 5.828544 31.769878 1.00 1.0079 + 317 4 H 1 6.999264 5.504199 30.452393 1.00 1.0079 + 318 1 O 8 10.443871 1.192290 16.846561 6.00 15.9994 + 319 4 H 1 9.925381 0.798190 17.644054 1.00 1.0079 + 320 4 H 1 0.371219 0.417644 16.326660 1.00 1.0079 + 321 1 O 8 3.700722 11.560493 32.813556 6.00 15.9994 + 322 4 H 1 3.229982 11.598757 31.944793 1.00 1.0079 + 323 4 H 1 4.685167 11.807843 32.620731 1.00 1.0079 + 324 1 O 8 3.635280 5.450252 26.494021 6.00 15.9994 + 325 4 H 1 3.905168 5.419573 25.537256 1.00 1.0079 + 326 4 H 1 2.821573 4.937753 26.656113 1.00 1.0079 + 327 1 O 8 1.496478 5.310698 19.184125 6.00 15.9994 + 328 4 H 1 2.580404 5.123175 19.151898 1.00 1.0079 + 329 4 H 1 1.245732 5.657940 18.315967 1.00 1.0079 + 330 1 O 8 8.481087 6.128356 36.876893 6.00 15.9994 + 331 4 H 1 9.465336 6.129937 36.932129 1.00 1.0079 + 332 4 H 1 8.258442 7.017053 37.242580 1.00 1.0079 + 333 1 O 8 3.117901 0.472671 21.644251 6.00 15.9994 + 334 4 H 1 2.249041 0.231644 21.872026 1.00 1.0079 + 335 4 H 1 3.515022 1.113353 22.288259 1.00 1.0079 + 336 1 O 8 3.004797 6.175302 32.742288 6.00 15.9994 + 337 4 H 1 3.587623 6.920906 32.930034 1.00 1.0079 + 338 4 H 1 2.090792 6.464105 32.770585 1.00 1.0079 + 339 1 O 8 6.162416 3.121518 12.409847 6.00 15.9994 + 340 4 H 1 6.204010 2.198835 12.699093 1.00 1.0079 + 341 4 H 1 5.767198 3.116490 11.522001 1.00 1.0079 + 342 1 O 8 2.489627 4.993593 12.837510 6.00 15.9994 + 343 4 H 1 1.562758 5.296210 13.036735 1.00 1.0079 + 344 4 H 1 2.936182 5.834307 12.990073 1.00 1.0079 + 345 1 O 8 6.343266 2.477236 37.323472 6.00 15.9994 + 346 4 H 1 6.669345 1.784346 37.845134 1.00 1.0079 + 347 4 H 1 6.786928 2.351756 36.442864 1.00 1.0079 + 348 1 O 8 5.110519 9.825480 12.671625 6.00 15.9994 + 349 4 H 1 4.869513 10.745402 12.928206 1.00 1.0079 + 350 4 H 1 6.066531 9.728589 12.849654 1.00 1.0079 + 351 1 O 8 6.417948 8.590588 26.192455 6.00 15.9994 + 352 4 H 1 6.458685 9.076400 27.025288 1.00 1.0079 + 353 4 H 1 5.810284 9.109867 25.594688 1.00 1.0079 + 354 1 O 8 2.972130 2.604602 13.874834 6.00 15.9994 + 355 4 H 1 2.944036 3.521334 13.486845 1.00 1.0079 + 356 4 H 1 2.389206 2.609637 14.676567 1.00 1.0079 + 357 1 O 8 8.774844 7.317936 12.236099 6.00 15.9994 + 358 4 H 1 7.904449 6.925424 12.466335 1.00 1.0079 + 359 4 H 1 9.004146 6.988352 11.274578 1.00 1.0079 + 360 1 O 8 6.110702 9.172899 30.691693 6.00 15.9994 + 361 4 H 1 5.891644 8.224639 30.824854 1.00 1.0079 + 362 4 H 1 6.622242 9.517325 31.565123 1.00 1.0079 + 363 1 O 8 10.285696 9.079519 30.572450 6.00 15.9994 + 364 4 H 1 10.355321 8.493819 31.308949 1.00 1.0079 + 365 4 H 1 0.002854 8.492395 29.768364 1.00 1.0079 + 366 1 O 8 4.705757 10.421084 24.797573 6.00 15.9994 + 367 4 H 1 3.968679 9.943932 24.307585 1.00 1.0079 + 368 4 H 1 5.364057 10.662739 24.190544 1.00 1.0079 + 369 1 O 8 7.785858 2.547942 19.710666 6.00 15.9994 + 370 4 H 1 8.652170 3.039327 19.844186 1.00 1.0079 + 371 4 H 1 7.587017 2.188731 20.651315 1.00 1.0079 + 372 1 O 8 5.940880 4.786772 14.443802 6.00 15.9994 + 373 4 H 1 5.966662 4.034842 13.762376 1.00 1.0079 + 374 4 H 1 5.130140 4.606683 15.018348 1.00 1.0079 + 375 1 O 8 0.728012 0.492039 32.798571 6.00 15.9994 + 376 4 H 1 0.917297 12.003567 31.984981 1.00 1.0079 + 377 4 H 1 10.214653 0.413465 32.959580 1.00 1.0079 + 378 1 O 8 5.261860 6.642066 20.236245 6.00 15.9994 + 379 4 H 1 5.470020 7.345535 19.516409 1.00 1.0079 + 380 4 H 1 6.129994 6.376796 20.683073 1.00 1.0079 + 381 1 O 8 0.500968 7.247750 32.779719 6.00 15.9994 + 382 4 H 1 10.301141 6.460838 32.562477 1.00 1.0079 + 383 4 H 1 0.124124 7.769717 33.488436 1.00 1.0079 + 384 1 O 8 3.341547 1.857383 19.430564 6.00 15.9994 + 385 4 H 1 3.680098 1.312630 18.693277 1.00 1.0079 + 386 4 H 1 3.225330 1.278139 20.251406 1.00 1.0079 + 387 1 O 8 7.267814 10.897131 23.740881 6.00 15.9994 + 388 4 H 1 8.118791 10.461060 24.190991 1.00 1.0079 + 389 4 H 1 7.490252 11.792569 23.367953 1.00 1.0079 + 390 1 O 8 9.949925 0.070170 29.034529 6.00 15.9994 + 391 4 H 1 9.551364 11.550225 29.680420 1.00 1.0079 + 392 4 H 1 9.994630 11.576687 28.205707 1.00 1.0079 + 393 1 O 8 8.317536 2.052076 15.389195 6.00 15.9994 + 394 4 H 1 7.706068 2.455691 15.941417 1.00 1.0079 + 395 4 H 1 9.002906 1.637833 15.957885 1.00 1.0079 + 396 1 O 8 5.791698 4.601011 28.014572 6.00 15.9994 + 397 4 H 1 5.643494 4.952632 28.895714 1.00 1.0079 + 398 4 H 1 5.169467 5.078390 27.374246 1.00 1.0079 + 399 1 O 8 4.587471 2.189969 22.938546 6.00 15.9994 + 400 4 H 1 4.536277 1.898857 23.929592 1.00 1.0079 + 401 4 H 1 4.409975 3.109256 22.930272 1.00 1.0079 + 402 1 O 8 10.435270 5.637375 13.543322 6.00 15.9994 + 403 4 H 1 10.093447 6.373796 12.988040 1.00 1.0079 + 404 4 H 1 9.854632 4.844531 13.292158 1.00 1.0079 + 405 1 O 8 2.974230 3.603380 30.382654 6.00 15.9994 + 406 4 H 1 2.900426 2.990949 29.582535 1.00 1.0079 + 407 4 H 1 3.829017 3.434854 30.754501 1.00 1.0079 + 408 1 O 8 10.339802 8.003104 23.879296 6.00 15.9994 + 409 4 H 1 0.107138 7.358204 24.670242 1.00 1.0079 + 410 4 H 1 0.763960 8.538456 23.814724 1.00 1.0079 + 411 1 O 8 1.424763 3.675633 35.049001 6.00 15.9994 + 412 4 H 1 1.454532 3.535897 34.115686 1.00 1.0079 + 413 4 H 1 1.908337 2.930855 35.471638 1.00 1.0079 + 414 1 O 8 1.546683 2.003462 24.904735 6.00 15.9994 + 415 4 H 1 1.611176 2.316872 23.973398 1.00 1.0079 + 416 4 H 1 0.918342 1.237642 24.998299 1.00 1.0079 + 417 1 O 8 2.963661 7.212971 15.982916 6.00 15.9994 + 418 4 H 1 3.045129 7.182019 15.029498 1.00 1.0079 + 419 4 H 1 3.035284 6.297476 16.391765 1.00 1.0079 + 420 1 O 8 4.269100 0.954755 25.554124 6.00 15.9994 + 421 4 H 1 3.341094 1.129705 25.632747 1.00 1.0079 + 422 4 H 1 4.391703 12.009076 25.413484 1.00 1.0079 + 423 1 O 8 4.159313 5.063489 35.030602 6.00 15.9994 + 424 4 H 1 4.725827 4.233352 34.782771 1.00 1.0079 + 425 4 H 1 3.530069 5.281086 34.274300 1.00 1.0079 + 426 1 O 8 5.952543 6.477221 33.307827 6.00 15.9994 + 427 4 H 1 5.302509 6.185787 33.996074 1.00 1.0079 + 428 4 H 1 6.112064 7.466800 33.539292 1.00 1.0079 + 429 1 O 8 4.752603 9.262692 36.137569 6.00 15.9994 + 430 4 H 1 5.512885 9.890036 35.985731 1.00 1.0079 + 431 4 H 1 4.995118 8.370925 36.623075 1.00 1.0079 + 432 1 O 8 0.432356 6.965004 28.799864 6.00 15.9994 + 433 4 H 1 1.359010 6.627389 29.001776 1.00 1.0079 + 434 4 H 1 0.190080 6.980330 27.828269 1.00 1.0079 + 435 1 O 8 9.257994 9.046828 34.690513 6.00 15.9994 + 436 4 H 1 10.096353 9.529697 34.633689 1.00 1.0079 + 437 4 H 1 9.071933 8.962659 35.676282 1.00 1.0079 + 438 1 O 8 4.078865 10.677670 18.532572 6.00 15.9994 + 439 4 H 1 4.055176 10.458059 19.518304 1.00 1.0079 + 440 4 H 1 3.313937 10.085185 18.272701 1.00 1.0079 + 441 1 O 8 9.455608 3.151813 28.628020 6.00 15.9994 + 442 4 H 1 9.301267 2.296271 28.994099 1.00 1.0079 + 443 4 H 1 9.114134 3.845831 29.181721 1.00 1.0079 + 444 1 O 8 7.397676 2.402549 34.810252 6.00 15.9994 + 445 4 H 1 7.898447 1.875341 34.107310 1.00 1.0079 + 446 4 H 1 7.562767 3.432087 34.720388 1.00 1.0079 + 447 1 O 8 5.548996 2.877635 31.439801 6.00 15.9994 + 448 4 H 1 6.022245 3.746928 31.262969 1.00 1.0079 + 449 4 H 1 5.126614 3.024856 32.320435 1.00 1.0079 + 450 1 O 8 4.422928 0.709425 16.728289 6.00 15.9994 + 451 4 H 1 3.977394 0.719191 15.894193 1.00 1.0079 + 452 4 H 1 4.070063 11.985623 17.175846 1.00 1.0079 + 453 1 O 8 2.842096 1.861586 28.245283 6.00 15.9994 + 454 4 H 1 3.090615 0.929859 28.538596 1.00 1.0079 + 455 4 H 1 1.864313 1.881800 28.174473 1.00 1.0079 + 456 1 O 8 0.200752 3.158866 19.865859 6.00 15.9994 + 457 4 H 1 0.650200 4.042722 19.628234 1.00 1.0079 + 458 4 H 1 0.771487 2.377519 19.672341 1.00 1.0079 + 459 1 O 8 0.922849 3.026555 32.323935 6.00 15.9994 + 460 4 H 1 1.342221 3.536670 31.646405 1.00 1.0079 + 461 4 H 1 1.153950 2.045384 32.358962 1.00 1.0079 + 462 1 O 8 1.880439 11.635543 37.314996 6.00 15.9994 + 463 4 H 1 1.921030 10.635156 37.085757 1.00 1.0079 + 464 4 H 1 1.901533 11.565099 38.353271 1.00 1.0079 + 465 1 O 8 6.277522 0.246916 31.634655 6.00 15.9994 + 466 4 H 1 6.048936 1.194573 31.647562 1.00 1.0079 + 467 4 H 1 6.003611 11.991330 30.701786 1.00 1.0079 + 468 1 O 8 4.473645 5.271346 23.963657 6.00 15.9994 + 469 4 H 1 4.180777 5.909717 23.304944 1.00 1.0079 + 470 4 H 1 5.476494 5.169073 23.837814 1.00 1.0079 + 471 1 O 8 3.054239 8.023530 13.183540 6.00 15.9994 + 472 4 H 1 2.449774 8.837710 13.185759 1.00 1.0079 + 473 4 H 1 3.937343 8.477824 12.994010 1.00 1.0079 + 474 1 O 8 7.904707 5.004187 16.530811 6.00 15.9994 + 475 4 H 1 7.397979 5.125864 15.732283 1.00 1.0079 + 476 4 H 1 7.311007 4.327139 16.898419 1.00 1.0079 + 477 1 O 8 8.810652 0.301280 18.904595 6.00 15.9994 + 478 4 H 1 8.430991 1.185594 19.150754 1.00 1.0079 + 479 4 H 1 8.183945 11.930022 18.297596 1.00 1.0079 + 480 1 O 8 3.794352 12.067141 13.101938 6.00 15.9994 + 481 4 H 1 2.876942 11.779483 12.811436 1.00 1.0079 + 482 4 H 1 3.643691 0.993447 13.106968 1.00 1.0079 + 483 1 O 8 2.775344 6.200839 29.878984 6.00 15.9994 + 484 4 H 1 2.842124 5.195398 29.888161 1.00 1.0079 + 485 4 H 1 2.812648 6.285635 30.879690 1.00 1.0079 + 486 1 O 8 2.096574 9.577679 24.193775 6.00 15.9994 + 487 4 H 1 2.281008 9.897989 25.153040 1.00 1.0079 + 488 4 H 1 1.569526 10.229846 23.622722 1.00 1.0079 + 489 1 O 8 5.485146 8.265323 18.300217 6.00 15.9994 + 490 4 H 1 5.262059 9.273145 18.440871 1.00 1.0079 + 491 4 H 1 4.784038 8.116881 17.551625 1.00 1.0079 + 492 1 O 8 0.271184 5.487399 16.250032 6.00 15.9994 + 493 4 H 1 0.118152 5.824600 15.350422 1.00 1.0079 + 494 4 H 1 9.786504 5.180863 16.479166 1.00 1.0079 + 495 1 O 8 1.720968 3.155884 22.359258 6.00 15.9994 + 496 4 H 1 1.175012 2.945338 21.557460 1.00 1.0079 + 497 4 H 1 1.091080 3.566638 23.016743 1.00 1.0079 + 498 1 O 8 0.840274 10.770418 15.850573 6.00 15.9994 + 499 4 H 1 1.342254 10.148755 16.489008 1.00 1.0079 + 500 4 H 1 1.146509 10.633297 14.949876 1.00 1.0079 + 501 1 O 8 3.641624 11.353021 28.684632 6.00 15.9994 + 502 4 H 1 4.641987 11.526385 28.762183 1.00 1.0079 + 503 4 H 1 3.332679 10.973810 29.535964 1.00 1.0079 + 504 1 O 8 6.928130 9.143221 33.335195 6.00 15.9994 + 505 4 H 1 7.871785 9.400804 33.671917 1.00 1.0079 + 506 4 H 1 6.400797 9.809299 33.793064 1.00 1.0079 + 507 1 O 8 8.779903 9.568938 15.705782 6.00 15.9994 + 508 4 H 1 8.690544 8.724353 16.192242 1.00 1.0079 + 509 4 H 1 9.772013 9.870341 15.732835 1.00 1.0079 + 510 1 O 8 6.122017 6.580885 12.427885 6.00 15.9994 + 511 4 H 1 5.876818 5.915647 13.154553 1.00 1.0079 + 512 4 H 1 5.673635 6.409843 11.570283 1.00 1.0079 + 513 1 O 8 9.036580 3.199219 13.198595 6.00 15.9994 + 514 4 H 1 8.234271 3.237973 12.664669 1.00 1.0079 + 515 4 H 1 8.724391 2.714513 13.990686 1.00 1.0079 + 516 1 O 8 2.486441 9.780971 26.855745 6.00 15.9994 + 517 4 H 1 2.844836 10.564348 27.325553 1.00 1.0079 + 518 4 H 1 3.042196 9.013493 27.257870 1.00 1.0079 + 519 1 O 8 8.317128 0.343252 33.112956 6.00 15.9994 + 520 4 H 1 7.591120 0.370296 32.450768 1.00 1.0079 + 521 4 H 1 8.070928 11.799131 33.788341 1.00 1.0079 + 522 1 O 8 7.879706 5.156385 34.540402 6.00 15.9994 + 523 4 H 1 8.122897 5.693826 35.362426 1.00 1.0079 + 524 4 H 1 7.188219 5.800436 34.105919 1.00 1.0079 + 525 1 O 8 1.124631 10.035005 34.282131 6.00 15.9994 + 526 4 H 1 1.764667 9.456154 33.865779 1.00 1.0079 + 527 4 H 1 1.157519 10.852343 33.794579 1.00 1.0079 + 528 1 O 8 3.863641 7.830297 28.109672 6.00 15.9994 + 529 4 H 1 3.865776 7.264860 27.360534 1.00 1.0079 + 530 4 H 1 3.446488 7.310049 28.857455 1.00 1.0079 + 531 1 O 8 9.829152 0.903695 37.387710 6.00 15.9994 + 532 4 H 1 9.723953 1.832957 37.008017 1.00 1.0079 + 533 4 H 1 0.099597 0.484168 36.833135 1.00 1.0079 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 400.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -108 107 Points: 216 + PW_GRID| Bounds 3 -360 359 Points: 720 + PW_GRID| Volume element (a.u.^3) 0.1209E-02 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 388800.0 388800 388800 + PW_GRID| G-Rays 2160.0 2160 2160 + PW_GRID| Real Space Points 388800.0 466560 311040 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 133.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -54 53 Points: 108 + PW_GRID| Bounds 2 -60 59 Points: 120 + PW_GRID| Bounds 3 -200 199 Points: 400 + PW_GRID| Volume element (a.u.^3) 0.6527E-02 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 72000.0 78948 58644 + PW_GRID| G-Rays 666.7 731 543 + PW_GRID| Real Space Points 72000.0 96000 48000 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 6 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 44.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -112 112 Points: 225 + PW_GRID| Volume element (a.u.^3) 0.3481E-01 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 13500.0 14160 12780 + PW_GRID| G-Rays 225.0 236 213 + PW_GRID| Real Space Points 13500.0 13500 13500 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 6 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 14.8 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -20 19 Points: 40 + PW_GRID| Bounds 3 -67 67 Points: 135 + PW_GRID| Volume element (a.u.^3) 0.1741 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2700.0 2952 2340 + PW_GRID| G-Rays 75.0 82 65 + PW_GRID| Real Space Points 2700.0 3240 2430 + + PW_GRID| Information for grid number 5 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 6 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 4.9 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -10 9 Points: 20 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -37 37 Points: 75 + PW_GRID| Volume element (a.u.^3) 0.9399 Volume (a.u.^3) 33835.3435 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 500.0 580 420 + PW_GRID| G-Rays 25.0 29 21 + PW_GRID| Real Space Points 500.0 600 450 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -108 107 Points: 216 + RS_GRID| Bounds 3 -360 359 Points: 720 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 30 + RS_GRID| Real space distribution over 18 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 30 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 114.0 114 114 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 100.0 100 100 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -54 53 Points: 108 + RS_GRID| Bounds 2 -60 59 Points: 120 + RS_GRID| Bounds 3 -200 199 Points: 400 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 31 + RS_GRID| Real space distribution over 18 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 31 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 92.0 92 92 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 84.2 85 84 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -112 112 Points: 225 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -20 19 Points: 40 + RS_GRID| Bounds 3 -67 67 Points: 135 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -10 9 Points: 20 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -37 37 Points: 75 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + MD| Molecular Dynamics Protocol + MD| Ensemble Type REFTRAJ + MD| Number of Time Steps 20000 + MD| Time Step [fs] 0.50 + MD| Temperature [K] 300.00 + MD| Temperature tolerance [K] 0.00 + MD| Print MD information every 1 step(s) + MD| File type Print frequency[steps] File names + MD| Coordinates 1 DPGEN-pos-1.xyz + MD| Velocities 1 DPGEN-vel-1.xyz + MD| Energies 1 DPGEN-1.ener + MD| Dump 1 DPGEN-1.restart + + ROT| Rotational Analysis Info + ROT| Principal axes and moments of inertia in atomic units: + ROT| 1 2 3 + ROT| EIGENVALUES 0.994684603E+09 0.574686406E+10 0.588205523E+10 + ROT| X 0.014544806 -0.061939822 -0.997973901 + ROT| Y 0.010245939 0.998036310 -0.061794368 + ROT| Z 0.999841722 -0.009326392 0.015150876 + ROT| Number of Rotovibrational vectors: 6 + + Calculation of degrees of freedom + Number of atoms: 533 + Number of Intramolecular constraints: 0 + Number of Intermolecular constraints: 0 + Invariants(translation + rotations): 3 + Degrees of freedom: 1596 + + + Restraints Information + Number of Intramolecular restraints: 0 + Number of Intermolecular restraints: 0 + ************************** Velocities initialization ************************** + Initial Temperature 300.00 K + COM velocity: 0.000000000000 -0.000000000000 -0.000000000000 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:280 :: User requested to restart the *** + *** wavefunction from the file named: DPGEN-RESTART.wfn. This file does *** + *** not exist. Please check the existence of the file or change properly *** + *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC GUESS. *** + + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.702811 -15.577904332270 + 2 0.612408 -15.588447180504 + 3 0.955344E-02 -15.655871208406 + 4 0.223754E-02 -15.655885053552 + 5 0.157183E-02 -15.655885461027 + 6 0.124953E-02 -15.655885607150 + 7 0.312011E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983128125584 + Kinetic Energy :: 11.754765134683 + Potential Energy :: -27.410650992749 + Virial (-V/T) :: 2.331875684345 + Core Energy :: -26.153522949072 + XC Energy :: -3.157392363346 + Coulomb Energy :: 13.655029454351 + Total Pseudopotential Energy :: -37.943026860963 + Local Pseudopotential Energy :: -39.220419683052 + Nonlocal Pseudopotential Energy :: 1.277392822089 + Confinement :: 0.347387772086 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861522 -23.443215 + + 1 1 4.000 -0.315021 -8.572154 + + + Total Electron Density at R=0: 0.000093 + + Guess for atomic kind: Co + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243184 + 7 0.635733E-01 -143.923519213986 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130519 + 10 0.686786E-02 -143.923663275205 + 11 0.106180E-01 -143.923658166178 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808486 + 15 0.582658E-02 -143.923666909340 + 16 0.380706E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161270 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397550 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417920 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440264 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451151 + Kinetic Energy :: 82.204907789871 + Potential Energy :: -226.128581231050 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497965 + XC Energy :: -14.037196260316 + Coulomb Energy :: 113.621315317102 + Total Pseudopotential Energy :: -325.740769048200 + Local Pseudopotential Energy :: -294.653926123510 + Nonlocal Pseudopotential Energy :: -31.086842924690 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.506275 -122.621982 + 1 beta 0 1.000 -4.644931 -126.394991 + + 1 alpha 1 3.000 -3.021384 -82.216045 + 1 beta 1 3.000 -3.155520 -85.866070 + + 1 alpha 2 2.000 -0.926587 -25.213717 + 1 beta 2 5.000 -1.043107 -28.384388 + + + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: Al + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243184 + 7 0.635733E-01 -143.923519213986 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130519 + 10 0.686786E-02 -143.923663275205 + 11 0.106180E-01 -143.923658166178 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808486 + 15 0.582658E-02 -143.923666909340 + 16 0.380706E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161270 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397550 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417920 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440264 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451151 + Kinetic Energy :: 82.204907789871 + Potential Energy :: -226.128581231050 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497965 + XC Energy :: -14.037196260316 + Coulomb Energy :: 113.621315317102 + Total Pseudopotential Energy :: -325.740769048200 + Local Pseudopotential Energy :: -294.653926123510 + Nonlocal Pseudopotential Energy :: -31.086842924690 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.644931 -126.394991 + 1 beta 0 1.000 -4.506275 -122.621982 + + 1 alpha 1 3.000 -3.155520 -85.866070 + 1 beta 1 3.000 -3.021384 -82.216045 + + 1 alpha 2 5.000 -1.043107 -28.384388 + 1 beta 2 2.000 -0.926587 -25.213717 + + + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 1276 1212.000 1.053 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 1276 1212.000 1.053 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 8.9 0.02228154 -12182.4023599206 -1.22E+04 + 2 OT LS 0.79E-01 3.7 -12463.0312898000 + 3 OT CG 0.79E-01 7.2 0.00472878 -12463.4820227222 -2.81E+02 + 4 OT LS 0.32E+00 3.7 -12483.4893753965 + 5 OT CG 0.32E+00 7.2 0.00264343 -12526.0155915687 -6.25E+01 + 6 OT LS 0.32E+00 3.7 -12542.2258469480 + 7 OT CG 0.32E+00 7.2 0.00406609 -12542.2547549714 -1.62E+01 + 8 OT LS 0.29E+00 3.7 -12576.7248892184 + 9 OT CG 0.29E+00 7.2 0.00233121 -12576.9854221021 -3.47E+01 + 10 OT LS 0.33E+00 3.8 -12589.6663838919 + 11 OT CG 0.33E+00 7.2 0.00199137 -12589.7894473687 -1.28E+01 + 12 OT LS 0.36E+00 3.7 -12599.6435183204 + 13 OT CG 0.36E+00 7.2 0.00224303 -12599.7671436411 -9.98E+00 + 14 OT LS 0.28E+00 3.7 -12609.5610190045 + 15 OT CG 0.28E+00 7.2 0.00156803 -12610.1909013274 -1.04E+01 + 16 OT LS 0.52E+00 3.7 -12617.4898981001 + 17 OT CG 0.52E+00 7.3 0.00153540 -12619.4408795857 -9.25E+00 + 18 OT LS 0.47E+00 3.7 -12627.2682201495 + 19 OT CG 0.47E+00 7.2 0.00131404 -12627.3520569638 -7.91E+00 + 20 OT LS 0.36E+00 3.7 -12631.4097003357 + 21 OT CG 0.36E+00 7.2 0.00108800 -12631.8013149688 -4.45E+00 + 22 OT LS 0.49E+00 3.7 -12635.6683770040 + 23 OT CG 0.49E+00 7.2 0.00106102 -12635.9860613575 -4.18E+00 + 24 OT LS 0.45E+00 3.7 -12639.6268891235 + 25 OT CG 0.45E+00 7.2 0.00085500 -12639.6442867504 -3.66E+00 + 26 OT LS 0.49E+00 3.7 -12642.2150241966 + 27 OT CG 0.49E+00 7.2 0.00081196 -12642.2276622015 -2.58E+00 + 28 OT LS 0.50E+00 3.7 -12644.5590932795 + 29 OT CG 0.50E+00 7.2 0.00067624 -12644.5598737466 -2.33E+00 + 30 OT LS 0.45E+00 3.7 -12646.0310164018 + 31 OT CG 0.45E+00 7.2 0.00061178 -12646.0437272561 -1.48E+00 + 32 OT LS 0.54E+00 3.8 -12647.4526538521 + 33 OT CG 0.54E+00 7.2 0.00057694 -12647.4905715121 -1.45E+00 + 34 OT LS 0.50E+00 3.7 -12648.6625827383 + 35 OT CG 0.50E+00 7.2 0.00053756 -12648.6717879231 -1.18E+00 + 36 OT LS 0.49E+00 3.7 -12649.6922804648 + 37 OT CG 0.49E+00 7.2 0.00047268 -12649.6923113974 -1.02E+00 + 38 OT LS 0.49E+00 3.7 -12650.4664196079 + 39 OT CG 0.49E+00 7.2 0.00043999 -12650.4666794394 -7.74E-01 + 40 OT LS 0.50E+00 3.7 -12651.1531367617 + 41 OT CG 0.50E+00 7.1 0.00040005 -12651.1534861852 -6.87E-01 + 42 OT LS 0.52E+00 3.7 -12651.7417985724 + 43 OT CG 0.52E+00 7.2 0.00037958 -12651.7425266986 -5.89E-01 + 44 OT LS 0.50E+00 3.7 -12652.2548156851 + 45 OT CG 0.50E+00 7.2 0.00034604 -12652.2554188431 -5.13E-01 + 46 OT LS 0.53E+00 3.7 -12652.7043585769 + 47 OT CG 0.53E+00 7.2 0.00033191 -12652.7055677172 -4.50E-01 + 48 OT LS 0.51E+00 3.7 -12653.1024302036 + 49 OT CG 0.51E+00 7.2 0.00030849 -12653.1031232653 -3.98E-01 + 50 OT LS 0.54E+00 3.7 -12653.4686427332 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000443735201 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6647.50767236977481 + Hartree energy: 5798.88081361075820 + Exchange-correlation energy: -1760.44210916979137 + Dispersion energy: -1.38705588759450 + + DFT+U energy: 4.05117754902928 + + Total energy: -12653.46864273316896 + + outer SCF iter = 1 RMS gradient = 0.31E-03 energy = -12653.4686427332 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 13.4 0.00098810 -12653.4701039029 -3.67E-01 + 2 OT LS 0.97E-01 3.6 -12654.1272704583 + 3 OT CG 0.97E-01 7.3 0.00128464 -12654.1483654758 -6.78E-01 + 4 OT LS 0.58E-01 3.7 -12654.5107754997 + 5 OT CG 0.58E-01 7.2 0.00142887 -12654.8189000773 -6.71E-01 + 6 OT LS 0.46E-01 3.7 -12655.4438217767 + 7 OT CG 0.46E-01 7.2 0.00122051 -12655.4852910264 -6.66E-01 + 8 OT LS 0.50E-01 3.7 -12656.0161449456 + 9 OT CG 0.50E-01 7.2 0.00100436 -12656.0200915152 -5.35E-01 + 10 OT LS 0.52E-01 3.7 -12656.3974670991 + 11 OT CG 0.52E-01 7.2 0.00087788 -12656.3980594843 -3.78E-01 + 12 OT LS 0.63E-01 3.7 -12656.7352643019 + 13 OT CG 0.63E-01 7.2 0.00085622 -12656.7455493926 -3.47E-01 + 14 OT LS 0.61E-01 3.7 -12657.0657701735 + 15 OT CG 0.61E-01 7.2 0.00085069 -12657.0660365553 -3.20E-01 + 16 OT LS 0.69E-01 3.7 -12657.4185195823 + 17 OT CG 0.69E-01 7.2 0.00079324 -12657.4223011227 -3.56E-01 + 18 OT LS 0.60E-01 3.7 -12657.6830425867 + 19 OT CG 0.60E-01 7.2 0.00069068 -12657.6893356602 -2.67E-01 + 20 OT LS 0.67E-01 3.7 -12657.9149578652 + 21 OT CG 0.67E-01 7.2 0.00065977 -12657.9174694816 -2.28E-01 + 22 OT LS 0.75E-01 3.7 -12658.1470219824 + 23 OT CG 0.75E-01 7.2 0.00064188 -12658.1492084349 -2.32E-01 + 24 OT LS 0.72E-01 3.7 -12658.3600051377 + 25 OT CG 0.72E-01 7.2 0.00061678 -12658.3603555220 -2.11E-01 + 26 OT LS 0.70E-01 3.7 -12658.5510298082 + 27 OT CG 0.70E-01 7.2 0.00057674 -12658.5511980854 -1.91E-01 + 28 OT LS 0.72E-01 3.7 -12658.7205779039 + 29 OT CG 0.72E-01 7.2 0.00055974 -12658.7205821152 -1.69E-01 + 30 OT LS 0.74E-01 3.7 -12658.8858041856 + 31 OT CG 0.74E-01 7.1 0.00055533 -12658.8859155689 -1.65E-01 + 32 OT LS 0.69E-01 3.7 -12659.0355115920 + 33 OT CG 0.69E-01 7.2 0.00051964 -12659.0366838654 -1.51E-01 + 34 OT LS 0.71E-01 3.7 -12659.1734180654 + 35 OT CG 0.71E-01 7.2 0.00050132 -12659.1735102121 -1.37E-01 + 36 OT LS 0.72E-01 3.7 -12659.3016901192 + 37 OT CG 0.72E-01 7.2 0.00048598 -12659.3016827367 -1.28E-01 + 38 OT LS 0.71E-01 3.7 -12659.4209916345 + 39 OT CG 0.71E-01 7.2 0.00046661 -12659.4210220300 -1.19E-01 + 40 OT LS 0.73E-01 3.7 -12659.5342856188 + 41 OT CG 0.73E-01 7.2 0.00045736 -12659.5343308821 -1.13E-01 + 42 OT LS 0.70E-01 3.7 -12659.6384245936 + 43 OT CG 0.70E-01 7.2 0.00043428 -12659.6386890624 -1.04E-01 + 44 OT LS 0.71E-01 3.7 -12659.7333289088 + 45 OT CG 0.71E-01 7.2 0.00041873 -12659.7333247593 -9.46E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.72E-01 3.7 -12659.8230379219 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.72E-01 7.2 0.00039885 -12659.8230468945 -8.97E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.72E-01 3.7 -12659.9038281437 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.72E-01 7.2 0.00038082 -12659.9038402269 -8.08E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.72E-01 3.7 -12659.9779928281 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000443735201 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.92517694349226 + Hartree energy: 5808.07820441986405 + Exchange-correlation energy: -1762.33496397624049 + Dispersion energy: -1.38705588759450 + + DFT+U energy: -0.18021312225329 + + Total energy: -12659.97799282807682 + + outer SCF iter = 2 RMS gradient = 0.38E-03 energy = -12659.9779928281 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.1 0.00037007 -12659.9779898802 -7.41E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.63E-01 3.6 -12660.0354096182 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.63E-01 7.0 0.00042317 -12660.0397967195 -6.18E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.13E+00 3.7 -12660.1610849480 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.13E+00 7.3 0.00073277 -12660.2008801457 -1.61E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.36E-01 3.7 -12659.4780814227 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.36E-01 7.2 0.00044868 -12660.3337901726 -1.33E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.53E-01 3.7 -12660.3998523656 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.53E-01 7.2 0.00034106 -12660.4069831036 -7.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.46E-01 3.7 -12660.4438686087 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.46E-01 7.2 0.00029865 -12660.4447422437 -3.78E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.50E-01 3.7 -12660.4764633572 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.50E-01 7.2 0.00028339 -12660.4767434265 -3.20E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.66E-01 3.7 -12660.5125128620 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.66E-01 7.2 0.00028218 -12660.5145293439 -3.78E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.61E-01 3.7 -12660.5489128108 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.61E-01 7.2 0.00025307 -12660.5491733956 -3.46E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.60E-01 3.8 -12660.5761320208 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.60E-01 7.2 0.00019736 -12660.5761717891 -2.70E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.58E-01 3.7 -12660.5922185632 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.58E-01 7.2 0.00014827 -12660.5922310768 -1.61E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.70E-01 3.7 -12660.6029123585 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.70E-01 7.2 0.00013001 -12660.6032232689 -1.10E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.66E-01 3.7 -12660.6111577441 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.66E-01 7.2 0.00011403 -12660.6111910421 -7.97E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.70E-01 3.7 -12660.6176493016 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.70E-01 7.2 0.00009708 -12660.6176661499 -6.48E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.67E-01 3.7 -12660.6221273823 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.67E-01 7.2 0.00007741 -12660.6221391213 -4.47E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.60E-01 3.7 -12660.6246804041 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.60E-01 7.2 0.00005837 -12660.6247113003 -2.57E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.59E-01 3.7 -12660.6261423377 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.59E-01 7.2 0.00004390 -12660.6261431168 -1.43E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.61E-01 3.7 -12660.6269834531 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.61E-01 7.2 0.00003555 -12660.6269845866 -8.41E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.66E-01 3.7 -12660.6275787915 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.66E-01 7.2 0.00003057 -12660.6275823131 -5.98E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.64E-01 3.7 -12660.6280110135 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.64E-01 7.2 0.00002504 -12660.6280114217 -4.29E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.64E-01 3.8 -12660.6283002047 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.64E-01 7.3 0.00002086 -12660.6283002074 -2.89E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.63E-01 3.7 -12660.6284969789 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.63E-01 7.2 0.00001751 -12660.6284970414 -1.97E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.63E-01 3.7 -12660.6286344651 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.63E-01 7.2 0.00001474 -12660.6286344749 -1.37E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.63E-01 3.7 -12660.6287321923 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.63E-01 7.2 0.00001132 -12660.6287321939 -9.77E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.64E-01 3.7 -12660.6287903089 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.64E-01 7.2 0.00000861 -12660.6287903134 -5.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.64E-01 3.7 -12660.6288243265 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000443735201 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.72266055384353 + Hartree energy: 5808.39844913033085 + Exchange-correlation energy: -1762.65080266536916 + Dispersion energy: -1.38705588759450 + + DFT+U energy: -0.63293425241456 + + Total energy: -12660.62882432654624 + + outer SCF iter = 3 RMS gradient = 0.86E-05 energy = -12660.6288243265 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.2 0.00000732 -12660.6288243299 -3.40E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.51E-01 3.5 -12660.6288370908 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.51E-01 7.0 0.00000616 -12660.6288436685 -1.93E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.12E+00 3.5 -12660.6288651615 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.12E+00 6.9 0.00000624 -12660.6288755117 -3.18E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.65E-01 3.5 -12660.6288818233 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.65E-01 6.9 0.00000493 -12660.6288936116 -1.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.71E-01 3.6 -12660.6289059318 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.71E-01 7.0 0.00000355 -12660.6289060284 -1.24E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.71E-01 3.5 -12660.6289124067 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.71E-01 7.0 0.00000244 -12660.6289124071 -6.38E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.63E-01 3.6 -12660.6289150297 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.63E-01 7.0 0.00000156 -12660.6289150767 -2.67E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.68E-01 3.5 -12660.6289162490 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.68E-01 7.0 0.00000111 -12660.6289162562 -1.18E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.67E-01 3.5 -12660.6289168407 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.67E-01 7.0 0.00000081 -12660.6289168408 -5.85E-07 + + *** SCF run converged in 17 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000443735201 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.70041493161352 + Hartree energy: 5808.41759173124592 + Exchange-correlation energy: -1762.64762996636409 + Dispersion energy: -1.38705588759450 + + DFT+U energy: -0.63309644434471 + + Total energy: -12660.62891684078932 + + outer SCF iter = 4 RMS gradient = 0.81E-06 energy = -12660.6289168408 + outer SCF loop converged in 4 iterations or 167 steps + + + Integrated absolute spin density : 179.9237988027 + Ideal and single determinant S**2 : 0.000000 94.524589 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.211940 3.288049 -0.499989 -0.076109 + 2 O 1 3.221081 3.288592 -0.509673 -0.067511 + 3 O 1 3.210277 3.284395 -0.494672 -0.074119 + 4 O 1 3.245469 3.306019 -0.551488 -0.060551 + 5 O 1 3.236788 3.304043 -0.540830 -0.067255 + 6 O 1 3.230065 3.312838 -0.542903 -0.082774 + 7 O 1 3.220059 3.300373 -0.520433 -0.080314 + 8 O 1 3.225582 3.301276 -0.526858 -0.075693 + 9 O 1 3.218370 3.297071 -0.515441 -0.078701 + 10 O 1 3.199054 3.286619 -0.485672 -0.087565 + 11 O 1 3.188207 3.294374 -0.482581 -0.106167 + 12 O 1 3.186582 3.266934 -0.453515 -0.080352 + 13 O 1 3.234383 3.293796 -0.528178 -0.059413 + 14 O 1 3.207557 3.293614 -0.501171 -0.086056 + 15 O 1 3.221769 3.280467 -0.502236 -0.058697 + 16 O 1 3.219542 3.290205 -0.509747 -0.070663 + 17 Co 2 6.704418 9.506963 0.788619 -2.802546 + 18 Co 2 6.696990 9.506169 0.796840 -2.809179 + 19 Co 2 6.728864 9.516866 0.754271 -2.788002 + 20 Co 2 6.707478 9.511315 0.781207 -2.803837 + 21 Co 2 6.702459 9.512958 0.784583 -2.810499 + 22 Co 2 6.716371 9.519820 0.763808 -2.803449 + 23 Co 2 6.681291 9.509732 0.808977 -2.828441 + 24 Co 2 6.731631 9.522668 0.745702 -2.791037 + 25 Co 2 6.705229 9.507551 0.787220 -2.802322 + 26 Co 2 6.702288 9.506765 0.790947 -2.804477 + 27 Co 2 6.728272 9.526887 0.744841 -2.798616 + 28 Co 2 6.713907 9.512763 0.773331 -2.798856 + 29 Co 2 6.721089 9.513048 0.765863 -2.791959 + 30 Co 2 6.729899 9.516892 0.753210 -2.786993 + 31 Co 2 6.722800 9.517167 0.760033 -2.794366 + 32 Co 2 6.743497 9.526449 0.730054 -2.782952 + 33 O 1 3.382991 3.374122 -0.757113 0.008869 + 34 O 1 3.382490 3.386098 -0.768588 -0.003608 + 35 O 1 3.366939 3.386162 -0.753101 -0.019223 + 36 O 1 3.369547 3.368965 -0.738512 0.000582 + 37 O 1 3.368390 3.369459 -0.737849 -0.001068 + 38 O 1 3.378790 3.390760 -0.769550 -0.011970 + 39 O 1 3.383520 3.389563 -0.773083 -0.006043 + 40 O 1 3.358962 3.388170 -0.747132 -0.029208 + 41 O 1 3.382692 3.382947 -0.765639 -0.000254 + 42 O 1 3.367074 3.388124 -0.755198 -0.021050 + 43 O 1 3.381566 3.382912 -0.764478 -0.001346 + 44 O 1 3.383567 3.376512 -0.760079 0.007055 + 45 O 1 3.385301 3.365147 -0.750448 0.020154 + 46 O 1 3.373334 3.377094 -0.750429 -0.003760 + 47 O 1 3.381370 3.379190 -0.760560 0.002180 + 48 O 1 3.378581 3.390864 -0.769445 -0.012283 + 49 Co 3 9.512070 6.731855 0.756075 2.780215 + 50 Co 3 9.509905 6.730652 0.759443 2.779252 + 51 Co 3 9.527153 6.762711 0.710136 2.764442 + 52 Co 3 9.508444 6.741390 0.750166 2.767054 + 53 Co 3 9.508331 6.731383 0.760285 2.776948 + 54 Co 3 9.510458 6.734335 0.755207 2.776123 + 55 Co 3 9.511904 6.729479 0.758617 2.782425 + 56 Co 3 9.505353 6.731451 0.763196 2.773902 + 57 Co 3 9.507592 6.736113 0.756295 2.771480 + 58 Co 3 9.510345 6.726368 0.763287 2.783977 + 59 Co 3 9.509939 6.732236 0.757825 2.777702 + 60 Co 3 9.512042 6.735226 0.752732 2.776817 + 61 Co 3 9.512299 6.734239 0.753462 2.778060 + 62 Co 3 9.507805 6.726733 0.765462 2.781072 + 63 Co 3 9.501714 6.724983 0.773303 2.776731 + 64 Co 3 9.510362 6.739421 0.750217 2.770941 + 65 O 1 3.366917 3.385199 -0.752116 -0.018283 + 66 O 1 3.368234 3.373196 -0.741430 -0.004962 + 67 O 1 3.376068 3.343482 -0.719549 0.032586 + 68 O 1 3.383921 3.380060 -0.763981 0.003861 + 69 O 1 3.366397 3.391830 -0.758228 -0.025433 + 70 O 1 3.383342 3.377662 -0.761005 0.005680 + 71 O 1 3.373554 3.380172 -0.753726 -0.006618 + 72 O 1 3.367669 3.381046 -0.748715 -0.013378 + 73 O 1 3.370996 3.385141 -0.756137 -0.014145 + 74 O 1 3.370514 3.380165 -0.750680 -0.009651 + 75 O 1 3.382174 3.380761 -0.762936 0.001413 + 76 O 1 3.384749 3.370566 -0.755315 0.014183 + 77 O 1 3.375219 3.376075 -0.751294 -0.000856 + 78 O 1 3.381493 3.376659 -0.758152 0.004834 + 79 O 1 3.374738 3.374056 -0.748794 0.000682 + 80 O 1 3.383728 3.370786 -0.754514 0.012942 + 81 Co 2 6.738185 9.510903 0.750911 -2.772718 + 82 Co 2 6.732627 9.511284 0.756089 -2.778657 + 83 Co 2 6.736973 9.511046 0.751981 -2.774073 + 84 Co 2 6.731332 9.508999 0.759669 -2.777667 + 85 Co 2 6.741844 9.513363 0.744793 -2.771518 + 86 Co 2 6.738684 9.516452 0.744864 -2.777768 + 87 Co 2 6.717581 9.503584 0.778835 -2.786003 + 88 Co 2 6.733202 9.519345 0.747454 -2.786143 + 89 Co 2 6.745767 9.520447 0.733786 -2.774680 + 90 Co 2 6.743280 9.510871 0.745849 -2.767591 + 91 Co 2 6.754590 9.515716 0.729694 -2.761125 + 92 Co 2 6.736478 9.509152 0.754370 -2.772674 + 93 Co 2 6.736181 9.508470 0.755349 -2.772288 + 94 Co 2 6.736426 9.513967 0.749607 -2.777540 + 95 Co 2 6.730862 9.511544 0.757594 -2.780681 + 96 Co 2 6.739258 9.517011 0.743731 -2.777753 + 97 O 1 3.373296 3.389563 -0.762859 -0.016267 + 98 O 1 3.386132 3.344816 -0.730948 0.041316 + 99 O 1 3.379427 3.371237 -0.750664 0.008190 + 100 O 1 3.388617 3.388723 -0.777341 -0.000106 + 101 O 1 3.375937 3.366525 -0.742462 0.009412 + 102 O 1 3.373945 3.380059 -0.754003 -0.006114 + 103 O 1 3.364395 3.379246 -0.743640 -0.014851 + 104 O 1 3.381554 3.382553 -0.764108 -0.000999 + 105 O 1 3.378410 3.376194 -0.754604 0.002216 + 106 O 1 3.384157 3.361989 -0.746145 0.022168 + 107 O 1 3.386343 3.382289 -0.768632 0.004055 + 108 O 1 3.388417 3.372558 -0.760974 0.015859 + 109 O 1 3.381816 3.380687 -0.762503 0.001130 + 110 O 1 3.382781 3.369569 -0.752350 0.013212 + 111 O 1 3.372496 3.384424 -0.756921 -0.011928 + 112 O 1 3.364536 3.379923 -0.744458 -0.015387 + 113 Co 3 9.517409 6.719850 0.762741 2.797559 + 114 Co 3 9.512395 6.709207 0.778398 2.803188 + 115 Co 3 9.514248 6.706814 0.778938 2.807434 + 116 Co 3 9.516144 6.712178 0.771678 2.803967 + 117 Co 3 9.502067 6.696522 0.801410 2.805545 + 118 Co 3 9.513632 6.716288 0.770080 2.797344 + 119 Co 3 9.514302 6.718040 0.767658 2.796262 + 120 Co 3 9.504420 6.703107 0.792473 2.801314 + 121 Co 3 9.516421 6.714723 0.768856 2.801698 + 122 Co 3 9.512409 6.699617 0.787974 2.812792 + 123 Co 3 9.514164 6.718131 0.767706 2.796033 + 124 Co 3 9.504704 6.704331 0.790965 2.800373 + 125 Co 3 9.520690 6.741390 0.737920 2.779299 + 126 Co 3 9.520945 6.725175 0.753880 2.795770 + 127 Co 3 9.513644 6.711023 0.775333 2.802621 + 128 Co 3 9.513104 6.715673 0.771223 2.797430 + 129 O 1 3.282253 3.199698 -0.481951 0.082555 + 130 O 1 3.302119 3.220466 -0.522586 0.081653 + 131 O 1 3.288847 3.197820 -0.486667 0.091027 + 132 O 1 3.288886 3.200274 -0.489160 0.088612 + 133 O 1 3.294282 3.200574 -0.494856 0.093708 + 134 O 1 3.308326 3.235700 -0.544025 0.072626 + 135 O 1 3.291147 3.244982 -0.536129 0.046164 + 136 O 1 3.302582 3.232671 -0.535253 0.069910 + 137 O 1 3.305462 3.247765 -0.553227 0.057696 + 138 O 1 3.287476 3.213522 -0.500998 0.073954 + 139 O 1 3.290925 3.207267 -0.498191 0.083658 + 140 O 1 3.318073 3.243916 -0.561989 0.074157 + 141 O 1 3.281799 3.206624 -0.488423 0.075175 + 142 O 1 3.300269 3.218736 -0.519005 0.081533 + 143 O 1 3.293877 3.213089 -0.506966 0.080788 + 144 O 1 3.304637 3.216596 -0.521233 0.088041 + 145 H 4 0.434922 0.437353 0.127725 -0.002432 + 146 H 4 0.447809 0.450455 0.101736 -0.002646 + 147 H 4 0.431358 0.434557 0.134084 -0.003199 + 148 H 4 0.428133 0.433615 0.138253 -0.005482 + 149 H 4 0.413352 0.422242 0.164406 -0.008890 + 150 H 4 0.443215 0.445957 0.110828 -0.002742 + 151 H 4 0.424715 0.430239 0.145045 -0.005524 + 152 H 4 0.432171 0.439633 0.128196 -0.007462 + 153 H 4 0.431667 0.435689 0.132644 -0.004023 + 154 H 4 0.438836 0.442248 0.118916 -0.003412 + 155 H 4 0.425208 0.432026 0.142765 -0.006818 + 156 H 4 0.436466 0.444151 0.119383 -0.007685 + 157 H 4 0.441581 0.448045 0.110374 -0.006465 + 158 H 4 0.422210 0.431222 0.146568 -0.009013 + 159 H 4 0.441369 0.450407 0.108224 -0.009038 + 160 H 4 0.427618 0.434703 0.137679 -0.007086 + 161 H 4 0.443263 0.437676 0.119062 0.005587 + 162 H 4 0.426897 0.423219 0.149883 0.003678 + 163 H 4 0.429257 0.424767 0.145976 0.004490 + 164 H 4 0.431820 0.423056 0.145125 0.008764 + 165 H 4 0.427366 0.423698 0.148936 0.003668 + 166 H 4 0.434332 0.430446 0.135222 0.003887 + 167 H 4 0.437158 0.432770 0.130072 0.004388 + 168 H 4 0.434717 0.426840 0.138443 0.007878 + 169 H 4 0.436246 0.430698 0.133056 0.005547 + 170 H 4 0.437409 0.429004 0.133587 0.008405 + 171 H 4 0.429183 0.420897 0.149920 0.008286 + 172 H 4 0.432775 0.428276 0.138949 0.004498 + 173 H 4 0.449210 0.445831 0.104959 0.003378 + 174 H 4 0.440526 0.434323 0.125151 0.006203 + 175 H 4 0.436567 0.429136 0.134298 0.007431 + 176 H 4 0.419284 0.413939 0.166777 0.005345 + 177 O 1 3.124598 3.124382 -0.248980 0.000215 + 178 H 4 0.444340 0.444277 0.111383 0.000063 + 179 H 4 0.449679 0.449629 0.100691 0.000050 + 180 O 1 3.144404 3.144538 -0.288942 -0.000133 + 181 H 4 0.415793 0.415812 0.168395 -0.000019 + 182 H 4 0.433899 0.434145 0.131956 -0.000247 + 183 O 1 3.196959 3.193353 -0.390312 0.003606 + 184 H 4 0.422256 0.422305 0.155438 -0.000049 + 185 H 4 0.414131 0.411110 0.174759 0.003020 + 186 O 1 3.158172 3.156243 -0.314415 0.001929 + 187 H 4 0.428160 0.426663 0.145178 0.001497 + 188 H 4 0.429587 0.429492 0.140921 0.000095 + 189 O 1 3.140771 3.140771 -0.281543 0.000000 + 190 H 4 0.431853 0.431853 0.136294 -0.000000 + 191 H 4 0.422002 0.422002 0.155996 -0.000000 + 192 O 1 3.145180 3.145180 -0.290360 -0.000000 + 193 H 4 0.425745 0.425745 0.148510 0.000000 + 194 H 4 0.420960 0.420960 0.158079 -0.000000 + 195 O 1 3.141479 3.141479 -0.282958 0.000000 + 196 H 4 0.424061 0.424061 0.151878 -0.000000 + 197 H 4 0.427660 0.427659 0.144681 0.000000 + 198 O 1 3.138349 3.137902 -0.276251 0.000447 + 199 H 4 0.431636 0.431512 0.136851 0.000124 + 200 H 4 0.429053 0.428856 0.142091 0.000198 + 201 O 1 3.144302 3.144331 -0.288633 -0.000029 + 202 H 4 0.414913 0.414916 0.170171 -0.000004 + 203 H 4 0.417802 0.417807 0.164392 -0.000005 + 204 O 1 3.166331 3.166280 -0.332611 0.000051 + 205 H 4 0.434504 0.434491 0.131005 0.000012 + 206 H 4 0.420999 0.420992 0.158010 0.000007 + 207 O 1 3.171800 3.171808 -0.343608 -0.000008 + 208 H 4 0.411735 0.411745 0.176520 -0.000010 + 209 H 4 0.418246 0.418254 0.163500 -0.000008 + 210 O 1 3.157125 3.157125 -0.314249 -0.000000 + 211 H 4 0.408690 0.408690 0.182620 -0.000000 + 212 H 4 0.442340 0.442340 0.115319 0.000000 + 213 O 1 3.147647 3.148715 -0.296362 -0.001068 + 214 H 4 0.431860 0.432752 0.135387 -0.000892 + 215 H 4 0.434938 0.434987 0.130074 -0.000049 + 216 O 1 3.131784 3.131785 -0.263569 -0.000001 + 217 H 4 0.419602 0.419602 0.160797 0.000000 + 218 H 4 0.435575 0.435575 0.128850 -0.000000 + 219 O 1 3.138782 3.138308 -0.277090 0.000474 + 220 H 4 0.445375 0.445313 0.109311 0.000062 + 221 H 4 0.426707 0.426631 0.146662 0.000075 + 222 O 1 3.161665 3.161665 -0.323329 0.000000 + 223 H 4 0.436134 0.436134 0.127732 0.000000 + 224 H 4 0.424102 0.424102 0.151797 0.000000 + 225 O 1 3.143062 3.143063 -0.286125 -0.000000 + 226 H 4 0.425875 0.425875 0.148250 0.000000 + 227 H 4 0.428510 0.428510 0.142979 -0.000000 + 228 O 1 3.149570 3.149566 -0.299136 0.000004 + 229 H 4 0.431132 0.431130 0.137738 0.000002 + 230 H 4 0.425953 0.425953 0.148094 0.000000 + 231 O 1 3.133236 3.133236 -0.266472 0.000000 + 232 H 4 0.436444 0.436444 0.127112 0.000000 + 233 H 4 0.412713 0.412714 0.174573 -0.000000 + 234 O 1 3.137895 3.137895 -0.275791 -0.000000 + 235 H 4 0.430331 0.430331 0.139338 0.000000 + 236 H 4 0.417960 0.417960 0.164079 0.000000 + 237 O 1 3.132107 3.132098 -0.264204 0.000009 + 238 H 4 0.441132 0.441126 0.117742 0.000006 + 239 H 4 0.420540 0.420539 0.158921 0.000001 + 240 O 1 3.191695 3.191698 -0.383393 -0.000003 + 241 H 4 0.408311 0.408314 0.183375 -0.000003 + 242 H 4 0.418632 0.418633 0.162735 -0.000000 + 243 O 1 3.139972 3.139936 -0.279908 0.000037 + 244 H 4 0.431430 0.431432 0.137138 -0.000002 + 245 H 4 0.413919 0.413901 0.172180 0.000018 + 246 O 1 3.137869 3.137869 -0.275738 -0.000000 + 247 H 4 0.432512 0.432512 0.134977 -0.000000 + 248 H 4 0.426168 0.426168 0.147664 0.000000 + 249 O 1 3.160118 3.160118 -0.320236 -0.000000 + 250 H 4 0.407977 0.407977 0.184046 0.000000 + 251 H 4 0.414640 0.414640 0.170720 -0.000000 + 252 O 1 3.135801 3.135801 -0.271601 -0.000000 + 253 H 4 0.425252 0.425252 0.149496 0.000000 + 254 H 4 0.432648 0.432648 0.134704 0.000000 + 255 O 1 3.138764 3.138764 -0.277528 0.000000 + 256 H 4 0.413489 0.413489 0.173022 0.000000 + 257 H 4 0.433605 0.433605 0.132791 -0.000000 + 258 O 1 3.177289 3.177289 -0.354578 0.000000 + 259 H 4 0.406293 0.406292 0.187415 0.000000 + 260 H 4 0.418750 0.418750 0.162499 -0.000000 + 261 O 1 3.145593 3.145592 -0.291185 0.000000 + 262 H 4 0.427907 0.427907 0.144186 -0.000000 + 263 H 4 0.426796 0.426796 0.146409 -0.000000 + 264 O 1 3.161414 3.161414 -0.322829 -0.000000 + 265 H 4 0.428032 0.428032 0.143935 -0.000000 + 266 H 4 0.427020 0.427020 0.145960 -0.000000 + 267 O 1 3.149946 3.149946 -0.299892 -0.000001 + 268 H 4 0.423209 0.423209 0.153581 0.000000 + 269 H 4 0.422768 0.422768 0.154465 0.000000 + 270 O 1 3.159070 3.159070 -0.318140 0.000000 + 271 H 4 0.428079 0.428079 0.143842 -0.000000 + 272 H 4 0.431265 0.431265 0.137471 -0.000000 + 273 O 1 3.137000 3.137000 -0.273999 0.000000 + 274 H 4 0.445367 0.445366 0.109267 0.000000 + 275 H 4 0.431294 0.431294 0.137413 0.000000 + 276 O 1 3.155319 3.155317 -0.310636 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0.00509218 -0.00739998 0.00796533 + 522 1 O -0.01518121 -0.02738482 0.00356707 + 523 4 H -0.00772901 0.02065925 0.00875772 + 524 4 H 0.01492892 0.01061293 -0.00924386 + 525 1 O -0.00068095 -0.00605758 -0.00421094 + 526 4 H -0.00220264 0.00235165 0.01784819 + 527 4 H -0.00114508 0.00243400 -0.01458910 + 528 1 O -0.02159624 -0.03342352 0.02436964 + 529 4 H 0.00456342 -0.00368983 -0.01592591 + 530 4 H 0.00927994 0.02406214 -0.01626756 + 531 1 O 0.00877928 0.01216826 0.00029412 + 532 4 H -0.00147751 0.00477049 -0.01427020 + 533 4 H -0.01167769 -0.01475414 0.01148621 + SUM OF ATOMIC FORCES -0.00429768 -0.00178632 0.00451334 0.00648315 + + MD_ENERGIES| Initialization proceeding + + + ******************************** GO CP2K GO! ********************************** + INITIAL POTENTIAL ENERGY[hartree] = -0.126606289172E+05 + INITIAL PRESSURE[bar] = 0.000000000000E+00 + INITIAL VOLUME[bohr^3] = 0.338353434683E+05 + INITIAL CELL LNTHS[bohr] = 0.1974953E+02 0.2280521E+02 0.7512417E+02 + INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 + ******************************** GO CP2K GO! ********************************** + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 7.0 0.00213240 -12644.6583826823 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.7 -12649.4382971175 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00131426 -12657.0364923596 -1.24E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.20E+00 3.7 -12658.6502973466 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.20E+00 7.3 0.00092358 -12659.6698365849 -2.63E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.11E+00 3.7 -12659.8448710686 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.11E+00 7.3 0.00048296 -12660.3200578350 -6.50E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.12E+00 3.7 -12660.5223059082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.12E+00 7.3 0.00030621 -12660.5265049351 -2.06E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.11E+00 3.7 -12660.5952624902 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.11E+00 7.3 0.00017817 -12660.5974283063 -7.09E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.12E+00 3.7 -12660.6236394476 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.12E+00 7.2 0.00012610 -12660.6238779057 -2.64E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.7 -12660.6388417864 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.3 0.00008386 -12660.6390948621 -1.52E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.12E+00 3.7 -12660.6450633127 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.12E+00 7.3 0.00006498 -12660.6451395228 -6.04E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.13E+00 3.7 -12660.6489634915 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.13E+00 7.2 0.00004817 -12660.6489742359 -3.83E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.10E+00 3.7 -12660.6506177670 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.10E+00 7.3 0.00002984 -12660.6507015705 -1.73E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.14E+00 3.7 -12660.6515319127 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.14E+00 7.3 0.00002500 -12660.6515887143 -8.87E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.15E+00 3.7 -12660.6522590141 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.15E+00 7.3 0.00001964 -12660.6522629154 -6.74E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.12E+00 3.7 -12660.6525733644 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.12E+00 7.3 0.00001400 -12660.6525947115 -3.32E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.14E+00 3.7 -12660.6527834481 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.14E+00 7.3 0.00001119 -12660.6527862020 -1.91E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.14E+00 3.7 -12660.6529073910 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.14E+00 7.3 0.00000842 -12660.6529074026 -1.21E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.12E+00 3.7 -12660.6529684521 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.12E+00 7.2 0.00000606 -12660.6529691994 -6.18E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.12E+00 3.7 -12660.6530015099 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.12E+00 7.3 0.00000441 -12660.6530015126 -3.23E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.13E+00 3.8 -12660.6530201076 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.13E+00 7.3 0.00000330 -12660.6530202438 -1.87E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.7 -12660.6530313957 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00000254 -12660.6530314375 -1.12E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.14E+00 3.7 -12660.6530377433 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.14E+00 7.2 0.00000200 -12660.6530377568 -6.32E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.7 -12660.6530414257 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.4 0.00000166 -12660.6530414404 -3.68E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.13E+00 3.7 -12660.6530439283 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.13E+00 7.3 0.00000133 -12660.6530439289 -2.49E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.13E+00 3.7 -12660.6530455986 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.13E+00 7.3 0.00000098 -12660.6530456016 -1.67E-06 + + *** SCF run converged in 47 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000417110421 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.32314463383591 + Hartree energy: 5809.35187494894490 + Exchange-correlation energy: -1762.23663422264053 + Dispersion energy: -1.39154097107751 + + DFT+U energy: -0.62074851907890 + + Total energy: -12660.65304560160985 + + outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -12660.6530456016 + outer SCF loop converged in 1 iterations or 47 steps + + + Integrated absolute spin density : 180.0262407292 + Ideal and single determinant S**2 : 0.000000 94.548976 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.219404 3.291499 -0.510903 -0.072094 + 2 O 1 3.222529 3.308692 -0.531221 -0.086164 + 3 O 1 3.225144 3.303278 -0.528422 -0.078134 + 4 O 1 3.249673 3.308347 -0.558020 -0.058674 + 5 O 1 3.218788 3.294328 -0.513115 -0.075540 + 6 O 1 3.218936 3.307000 -0.525936 -0.088064 + 7 O 1 3.205565 3.298049 -0.503613 -0.092484 + 8 O 1 3.202048 3.288749 -0.490797 -0.086701 + 9 O 1 3.231170 3.295314 -0.526484 -0.064144 + 10 O 1 3.194698 3.283948 -0.478646 -0.089249 + 11 O 1 3.232422 3.311310 -0.543733 -0.078888 + 12 O 1 3.234173 3.295400 -0.529573 -0.061226 + 13 O 1 3.209264 3.283467 -0.492731 -0.074204 + 14 O 1 3.206141 3.287466 -0.493607 -0.081325 + 15 O 1 3.227473 3.288177 -0.515650 -0.060704 + 16 O 1 3.222699 3.289446 -0.512146 -0.066747 + 17 Co 2 6.714520 9.514745 0.770735 -2.800224 + 18 Co 2 6.718200 9.516748 0.765052 -2.798548 + 19 Co 2 6.712390 9.510008 0.777603 -2.797618 + 20 Co 2 6.724073 9.524143 0.751784 -2.800069 + 21 Co 2 6.721654 9.519124 0.759222 -2.797470 + 22 Co 2 6.723611 9.518733 0.757656 -2.795122 + 23 Co 2 6.699658 9.512221 0.788121 -2.812562 + 24 Co 2 6.706638 9.507428 0.785934 -2.800791 + 25 Co 2 6.707132 9.511752 0.781116 -2.804620 + 26 Co 2 6.712227 9.513046 0.774726 -2.800819 + 27 Co 2 6.725271 9.518449 0.756280 -2.793178 + 28 Co 2 6.712075 9.512268 0.775657 -2.800193 + 29 Co 2 6.697689 9.500319 0.801992 -2.802629 + 30 Co 2 6.718754 9.518320 0.762926 -2.799566 + 31 Co 2 6.711069 9.515100 0.773831 -2.804031 + 32 Co 2 6.713290 9.509752 0.776958 -2.796462 + 33 O 1 3.387963 3.368990 -0.756952 0.018973 + 34 O 1 3.384427 3.384535 -0.768962 -0.000108 + 35 O 1 3.381068 3.382099 -0.763168 -0.001031 + 36 O 1 3.386635 3.371981 -0.758616 0.014654 + 37 O 1 3.395896 3.360307 -0.756203 0.035589 + 38 O 1 3.368972 3.387910 -0.756882 -0.018937 + 39 O 1 3.365346 3.374934 -0.740280 -0.009588 + 40 O 1 3.377284 3.389518 -0.766801 -0.012234 + 41 O 1 3.367371 3.395747 -0.763118 -0.028376 + 42 O 1 3.364578 3.387990 -0.752568 -0.023412 + 43 O 1 3.381406 3.375149 -0.756554 0.006257 + 44 O 1 3.375365 3.386448 -0.761814 -0.011083 + 45 O 1 3.372042 3.376287 -0.748329 -0.004244 + 46 O 1 3.374323 3.386461 -0.760783 -0.012138 + 47 O 1 3.376836 3.385125 -0.761961 -0.008289 + 48 O 1 3.372544 3.389881 -0.762425 -0.017337 + 49 Co 3 9.511793 6.740559 0.747648 2.771235 + 50 Co 3 9.510886 6.731966 0.757148 2.778921 + 51 Co 3 9.511543 6.732932 0.755525 2.778611 + 52 Co 3 9.508592 6.737795 0.753613 2.770796 + 53 Co 3 9.508581 6.731935 0.759484 2.776647 + 54 Co 3 9.507932 6.728104 0.763964 2.779828 + 55 Co 3 9.514088 6.727494 0.758418 2.786594 + 56 Co 3 9.508888 6.734031 0.757081 2.774858 + 57 Co 3 9.511980 6.738197 0.749822 2.773783 + 58 Co 3 9.508137 6.724876 0.766987 2.783261 + 59 Co 3 9.514297 6.746824 0.738878 2.767473 + 60 Co 3 9.516809 6.733463 0.749728 2.783346 + 61 Co 3 9.503367 6.721253 0.775380 2.782113 + 62 Co 3 9.512849 6.737753 0.749397 2.775096 + 63 Co 3 9.518011 6.738998 0.742991 2.779013 + 64 Co 3 9.504462 6.735108 0.760430 2.769354 + 65 O 1 3.380261 3.376571 -0.756832 0.003690 + 66 O 1 3.366441 3.384316 -0.750757 -0.017874 + 67 O 1 3.388894 3.353196 -0.742090 0.035699 + 68 O 1 3.374274 3.385628 -0.759902 -0.011354 + 69 O 1 3.377881 3.378830 -0.756711 -0.000949 + 70 O 1 3.383733 3.367757 -0.751490 0.015976 + 71 O 1 3.378034 3.382018 -0.760052 -0.003983 + 72 O 1 3.374170 3.379049 -0.753219 -0.004879 + 73 O 1 3.346860 3.407949 -0.754809 -0.061089 + 74 O 1 3.377758 3.376293 -0.754051 0.001465 + 75 O 1 3.363818 3.390771 -0.754589 -0.026954 + 76 O 1 3.387630 3.372195 -0.759825 0.015436 + 77 O 1 3.381881 3.369184 -0.751065 0.012697 + 78 O 1 3.377740 3.381053 -0.758794 -0.003313 + 79 O 1 3.382618 3.370956 -0.753574 0.011662 + 80 O 1 3.373439 3.382650 -0.756089 -0.009211 + 81 Co 2 6.719935 9.496621 0.783444 -2.776686 + 82 Co 2 6.727345 9.508115 0.764540 -2.780770 + 83 Co 2 6.741236 9.512242 0.746522 -2.771006 + 84 Co 2 6.735850 9.514650 0.749499 -2.778800 + 85 Co 2 6.741755 9.511732 0.746513 -2.769977 + 86 Co 2 6.725937 9.507550 0.766513 -2.781613 + 87 Co 2 6.738495 9.516612 0.744893 -2.778117 + 88 Co 2 6.743698 9.522642 0.733660 -2.778943 + 89 Co 2 6.733671 9.510304 0.756025 -2.776633 + 90 Co 2 6.745327 9.509884 0.744789 -2.764558 + 91 Co 2 6.733675 9.509961 0.756364 -2.776286 + 92 Co 2 6.739131 9.508740 0.752129 -2.769608 + 93 Co 2 6.732893 9.509123 0.757983 -2.776230 + 94 Co 2 6.726473 9.511543 0.761984 -2.785070 + 95 Co 2 6.744602 9.507311 0.748087 -2.762709 + 96 Co 2 6.741494 9.513980 0.744525 -2.772486 + 97 O 1 3.378048 3.369611 -0.747659 0.008437 + 98 O 1 3.387077 3.382558 -0.769635 0.004519 + 99 O 1 3.373092 3.381644 -0.754736 -0.008552 + 100 O 1 3.387075 3.370147 -0.757221 0.016928 + 101 O 1 3.379289 3.370997 -0.750285 0.008292 + 102 O 1 3.380025 3.371723 -0.751748 0.008302 + 103 O 1 3.363835 3.391076 -0.754911 -0.027241 + 104 O 1 3.388624 3.375441 -0.764065 0.013183 + 105 O 1 3.395323 3.370244 -0.765567 0.025079 + 106 O 1 3.377780 3.380137 -0.757917 -0.002356 + 107 O 1 3.392706 3.375624 -0.768330 0.017082 + 108 O 1 3.371027 3.378213 -0.749239 -0.007186 + 109 O 1 3.369056 3.367901 -0.736957 0.001155 + 110 O 1 3.382229 3.368865 -0.751093 0.013364 + 111 O 1 3.376626 3.388043 -0.764669 -0.011418 + 112 O 1 3.390674 3.368025 -0.758698 0.022649 + 113 Co 3 9.516397 6.718701 0.764902 2.797695 + 114 Co 3 9.510362 6.711844 0.777795 2.798518 + 115 Co 3 9.516450 6.715789 0.767761 2.800661 + 116 Co 3 9.517349 6.719338 0.763313 2.798010 + 117 Co 3 9.506369 6.702132 0.791499 2.804238 + 118 Co 3 9.521758 6.719746 0.758496 2.802012 + 119 Co 3 9.515807 6.695733 0.788461 2.820074 + 120 Co 3 9.510347 6.708563 0.781090 2.801784 + 121 Co 3 9.502303 6.699959 0.797737 2.802344 + 122 Co 3 9.513796 6.707539 0.778665 2.806258 + 123 Co 3 9.511379 6.704996 0.783625 2.806383 + 124 Co 3 9.512055 6.714144 0.773801 2.797911 + 125 Co 3 9.518309 6.731840 0.749851 2.786469 + 126 Co 3 9.519869 6.728556 0.751575 2.791313 + 127 Co 3 9.513293 6.714475 0.772232 2.798818 + 128 Co 3 9.509977 6.723174 0.766848 2.786803 + 129 O 1 3.287240 3.208573 -0.495813 0.078668 + 130 O 1 3.290886 3.197330 -0.488216 0.093555 + 131 O 1 3.285613 3.206213 -0.491826 0.079400 + 132 O 1 3.280013 3.214655 -0.494668 0.065358 + 133 O 1 3.307248 3.217886 -0.525134 0.089362 + 134 O 1 3.298592 3.244173 -0.542765 0.054419 + 135 O 1 3.301694 3.239446 -0.541140 0.062248 + 136 O 1 3.301640 3.228874 -0.530513 0.072766 + 137 O 1 3.305891 3.247283 -0.553174 0.058608 + 138 O 1 3.292424 3.207952 -0.500376 0.084471 + 139 O 1 3.290413 3.210863 -0.501276 0.079550 + 140 O 1 3.283533 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*** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.653046555258697 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.01051681 0.00571130 0.02282027 + 2 1 O -0.00553097 -0.02252481 0.03263514 + 3 1 O -0.00047745 0.00093261 0.01566222 + 4 1 O -0.00130813 -0.01108390 -0.00998075 + 5 1 O 0.00009774 0.01657922 0.04175071 + 6 1 O -0.01663413 -0.01620739 0.02830892 + 7 1 O -0.00320173 -0.00849796 -0.01704844 + 8 1 O 0.00353379 -0.00316183 0.01845594 + 9 1 O -0.00612787 -0.00384224 -0.00338384 + 10 1 O -0.01775366 0.01295626 -0.03455896 + 11 1 O 0.00568560 0.00809359 0.00548594 + 12 1 O 0.01508869 -0.01034817 0.01071929 + 13 1 O -0.00286823 0.00221104 -0.00307093 + 14 1 O -0.02396462 -0.00605843 0.01564400 + 15 1 O -0.00271019 -0.00052262 -0.00729961 + 16 1 O 0.01873207 -0.00101490 0.01514682 + 17 2 Co -0.00882590 0.00618950 -0.00176991 + 18 2 Co -0.01815451 -0.00244648 0.00489914 + 19 2 Co -0.00581072 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-0.01274424 -0.00874449 -0.03523128 + 447 1 O 0.00378175 -0.02597808 -0.03022424 + 448 4 H 0.00029175 0.01022408 -0.00372800 + 449 4 H -0.00489043 0.01088336 0.02686830 + 450 1 O 0.02542974 -0.00078129 -0.03570081 + 451 4 H -0.01840768 -0.00362035 0.02904698 + 452 4 H -0.00759632 -0.00129595 0.00655247 + 453 1 O -0.01730258 -0.02789591 0.00839690 + 454 4 H 0.01809876 0.00685016 -0.00618387 + 455 4 H 0.00197920 0.02709710 -0.01286076 + 456 1 O -0.00007701 -0.00909898 0.01300313 + 457 4 H 0.00226677 -0.00046579 -0.01648838 + 458 4 H -0.00750930 0.01221618 0.00251585 + 459 1 O 0.01474886 0.02256828 0.00378748 + 460 4 H 0.00504406 0.00123928 -0.00294515 + 461 4 H -0.01653111 -0.01974652 0.00450150 + 462 1 O 0.00514808 -0.04095362 0.02845080 + 463 4 H -0.00646409 0.03858912 -0.01577441 + 464 4 H -0.01161866 -0.00364161 -0.01140665 + 465 1 O -0.00533200 -0.01995757 0.00138697 + 466 4 H 0.00806366 0.00247385 0.00682122 + 467 4 H -0.00325431 0.01240629 -0.01955219 + 468 1 O -0.00355888 0.00817957 0.00160086 + 469 4 H -0.00062311 -0.01785418 -0.00256123 + 470 4 H 0.00205321 0.00628769 0.00703842 + 471 1 O 0.00877332 0.03494331 0.00180243 + 472 4 H -0.01032020 -0.00976458 0.00595646 + 473 4 H -0.00705121 -0.01347687 -0.00902752 + 474 1 O -0.00696100 -0.00028533 -0.01442738 + 475 4 H 0.00828931 0.01112225 0.00682064 + 476 4 H -0.00189103 -0.00411601 0.00209533 + 477 1 O -0.01551656 -0.00075099 -0.00255246 + 478 4 H 0.00532472 0.00114750 -0.00835570 + 479 4 H 0.01030713 0.00079778 0.00444389 + 480 1 O 0.00420017 0.00828092 -0.00070287 + 481 4 H -0.00224157 -0.01505748 0.00472189 + 482 4 H -0.00054592 0.00635513 -0.00236996 + 483 1 O -0.00203666 0.03194617 -0.01189440 + 484 4 H 0.00116646 -0.02116830 0.01103659 + 485 4 H -0.00760104 -0.00967260 -0.00174341 + 486 1 O 0.00728529 0.01444713 -0.02543912 + 487 4 H -0.00426494 -0.00073900 0.00758193 + 488 4 H -0.00436237 -0.01167462 0.03382582 + 489 1 O 0.00125036 0.00729094 -0.00891427 + 490 4 H 0.01258934 0.02025046 0.01454623 + 491 4 H -0.01788467 -0.01987731 -0.01047560 + 492 1 O -0.03407998 -0.00088540 -0.02696584 + 493 4 H 0.00984134 -0.00655558 0.03148477 + 494 4 H 0.02653550 0.00829665 -0.00152251 + 495 1 O -0.05862778 0.02092135 0.00480561 + 496 4 H 0.02591601 -0.00277991 0.02419358 + 497 4 H 0.02574353 -0.00995567 -0.02729846 + 498 1 O -0.01724885 0.02014001 -0.00424070 + 499 4 H 0.01317521 -0.01824880 0.00456486 + 500 4 H 0.00655895 0.00300275 -0.00444069 + 501 1 O -0.01558819 -0.02645425 -0.00603988 + 502 4 H -0.00275658 0.00977608 -0.00522909 + 503 4 H 0.01382299 0.00930548 0.01152520 + 504 1 O 0.02712913 -0.00294219 0.01957708 + 505 4 H -0.02550207 -0.00435463 -0.00027328 + 506 4 H -0.00134739 0.01134803 -0.01517494 + 507 1 O 0.01895531 0.03693359 0.00410163 + 508 4 H -0.02286086 -0.04018703 0.01058404 + 509 4 H 0.00661202 0.00502293 -0.01139072 + 510 1 O 0.00002434 0.00838448 0.00378700 + 511 4 H 0.00080416 0.00157766 0.00041450 + 512 4 H 0.00702228 -0.01285660 0.00154166 + 513 1 O -0.00144178 0.00352249 0.00029039 + 514 4 H -0.02083937 0.00626785 0.00155013 + 515 4 H 0.02201566 -0.00682242 0.00273353 + 516 1 O 0.00473156 -0.02232832 -0.00526509 + 517 4 H 0.00031788 0.00607755 0.00362041 + 518 4 H -0.00597527 0.01518691 0.00312554 + 519 1 O 0.00260692 -0.02007407 0.04573658 + 520 4 H -0.01067265 0.00666467 -0.01288092 + 521 4 H 0.00034678 0.01039882 -0.02189318 + 522 1 O -0.00704396 -0.00579464 0.01297628 + 523 4 H 0.00096066 0.00086630 -0.00134625 + 524 4 H 0.00277739 -0.00412271 -0.00469398 + 525 1 O -0.00706841 0.01720383 -0.00514961 + 526 4 H 0.00584454 -0.00040959 0.01035829 + 527 4 H 0.00128284 -0.02488925 -0.00259966 + 528 1 O 0.00498511 -0.01302579 -0.00847351 + 529 4 H 0.00389913 0.00290675 0.00143952 + 530 4 H 0.00407751 0.00361291 0.00462088 + 531 1 O -0.00559621 -0.00444763 -0.00234945 + 532 4 H -0.00097591 -0.00687138 0.01052397 + 533 4 H 0.00185935 0.00463335 -0.00811599 + SUM OF ATOMIC FORCES -0.00534634 -0.00126337 0.00123581 0.00563087 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 2 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 274.70 274.70 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606530466E+05 -0.126606530466E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 7.0 0.00256291 -12635.6328494141 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12642.5221358877 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00148276 -12655.0299919838 -1.94E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.18E+00 3.7 -12656.1254021306 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.18E+00 7.4 0.00123405 -12658.1338231432 -3.10E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.16E+00 3.7 -12659.8569598617 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.16E+00 7.3 0.00086194 -12659.8836517800 -1.75E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.11E+00 3.8 -12660.2930647662 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.11E+00 7.3 0.00039566 -12660.4335145548 -5.50E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.14E+00 3.8 -12660.5799938733 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.14E+00 7.3 0.00023762 -12660.5896194478 -1.56E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.14E+00 3.8 -12660.6462149373 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.14E+00 7.3 0.00017098 -12660.6462153333 -5.66E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.15E+00 3.7 -12660.6774026651 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.15E+00 7.4 0.00013116 -12660.6775023730 -3.13E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.16E+00 3.8 -12660.6971990522 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.16E+00 7.3 0.00010560 -12660.6972884701 -1.98E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.88E-01 3.7 -12660.6994516062 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.88E-01 7.3 0.00007826 -12660.7042708271 -6.98E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.89E-01 3.7 -12660.7081605752 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.89E-01 7.3 0.00005669 -12660.7081611921 -3.89E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.15E+00 3.7 -12660.7110509605 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.15E+00 7.3 0.00004492 -12660.7116531876 -3.49E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.13E+00 3.8 -12660.7134096502 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.13E+00 7.3 0.00003208 -12660.7134825830 -1.83E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.11E+00 3.7 -12660.7142953952 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.11E+00 7.3 0.00003085 -12660.7143089501 -8.26E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.99E-01 3.7 -12660.7149730620 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.99E-01 7.3 0.00002119 -12660.7149847050 -6.76E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.8 -12660.7153751484 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00001424 -12660.7153959775 -4.11E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.15E+00 3.7 -12660.7156084962 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.15E+00 7.3 0.00001076 -12660.7156129427 -2.17E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.7 -12660.7157282490 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00000923 -12660.7157287973 -1.16E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.95E-01 3.8 -12660.7157741919 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.95E-01 7.3 0.00000808 -12660.7157868827 -5.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.11E+00 3.8 -12660.7158363129 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.11E+00 7.3 0.00000558 -12660.7158369107 -5.00E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.14E+00 3.8 -12660.7158666925 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.14E+00 7.4 0.00000424 -12660.7158686427 -3.17E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.15E+00 3.7 -12660.7158874752 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.15E+00 7.4 0.00000347 -12660.7158874897 -1.88E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.12E+00 3.8 -12660.7158968125 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.12E+00 7.3 0.00000317 -12660.7158974806 -9.99E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.94E-01 3.8 -12660.7159038386 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.94E-01 7.3 0.00000230 -12660.7159042275 -6.75E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.7 -12660.7159086938 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.3 0.00000159 -12660.7159090273 -4.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.7 -12660.7159117418 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000401958209 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.97061778415173 + Hartree energy: 5809.53392348403213 + Exchange-correlation energy: -1762.13046672966084 + Dispersion energy: -1.38923280219446 + + DFT+U energy: -0.62161185498443 + + Total energy: -12660.71591174177047 + + outer SCF iter = 1 RMS gradient = 0.16E-05 energy = -12660.7159117418 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000168 -12660.7159118303 -2.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.55E-01 3.6 -12660.7159127044 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.55E-01 7.1 0.00000131 -12660.7159129399 -1.11E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.7159139300 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000137 -12660.7159142311 -1.29E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.74E-01 3.6 -12660.7159150472 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.74E-01 7.1 0.00000113 -12660.7159152280 -9.97E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.77E-01 3.6 -12660.7159159276 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.77E-01 7.1 0.00000087 -12660.7159159285 -7.01E-07 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000401958209 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.96279549738392 + Hartree energy: 5809.54043589850698 + Exchange-correlation energy: -1762.12918923617190 + Dispersion energy: -1.38923280219446 + + DFT+U energy: -0.62158366291699 + + Total energy: -12660.71591592850564 + + outer SCF iter = 2 RMS gradient = 0.87E-06 energy = -12660.7159159285 + outer SCF loop converged in 2 iterations or 59 steps + + + Integrated absolute spin density : 179.9997535847 + Ideal and single determinant S**2 : 0.000000 94.537428 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.192230 3.274843 -0.467072 -0.082613 + 2 O 1 3.228824 3.308660 -0.537484 -0.079836 + 3 O 1 3.215699 3.298355 -0.514053 -0.082656 + 4 O 1 3.245158 3.311563 -0.556722 -0.066405 + 5 O 1 3.231936 3.303286 -0.535222 -0.071349 + 6 O 1 3.239959 3.310883 -0.550842 -0.070924 + 7 O 1 3.213255 3.295173 -0.508429 -0.081918 + 8 O 1 3.218822 3.286230 -0.505052 -0.067409 + 9 O 1 3.206335 3.299169 -0.505504 -0.092834 + 10 O 1 3.222398 3.305866 -0.528264 -0.083468 + 11 O 1 3.210370 3.288566 -0.498936 -0.078196 + 12 O 1 3.221455 3.296932 -0.518387 -0.075476 + 13 O 1 3.223448 3.283694 -0.507142 -0.060246 + 14 O 1 3.211353 3.288506 -0.499859 -0.077153 + 15 O 1 3.204853 3.283980 -0.488834 -0.079127 + 16 O 1 3.232287 3.299391 -0.531678 -0.067104 + 17 Co 2 6.709480 9.511348 0.779172 -2.801868 + 18 Co 2 6.702016 9.505089 0.792895 -2.803072 + 19 Co 2 6.705994 9.509699 0.784307 -2.803705 + 20 Co 2 6.715671 9.515923 0.768406 -2.800252 + 21 Co 2 6.719732 9.519237 0.761030 -2.799505 + 22 Co 2 6.709762 9.513359 0.776879 -2.803597 + 23 Co 2 6.689542 9.514681 0.795777 -2.825139 + 24 Co 2 6.711526 9.509123 0.779351 -2.797597 + 25 Co 2 6.697315 9.514812 0.787873 -2.817497 + 26 Co 2 6.707138 9.511657 0.781205 -2.804519 + 27 Co 2 6.712554 9.518666 0.768780 -2.806112 + 28 Co 2 6.731484 9.519431 0.749084 -2.787947 + 29 Co 2 6.711906 9.508059 0.780036 -2.796153 + 30 Co 2 6.731171 9.522157 0.746671 -2.790986 + 31 Co 2 6.702572 9.510955 0.786473 -2.808384 + 32 Co 2 6.711132 9.508717 0.780150 -2.797585 + 33 O 1 3.380207 3.383869 -0.764075 -0.003662 + 34 O 1 3.371938 3.376030 -0.747968 -0.004092 + 35 O 1 3.390448 3.377202 -0.767650 0.013246 + 36 O 1 3.387594 3.358536 -0.746130 0.029058 + 37 O 1 3.383712 3.361843 -0.745555 0.021868 + 38 O 1 3.376493 3.392643 -0.769136 -0.016151 + 39 O 1 3.383556 3.383387 -0.766942 0.000169 + 40 O 1 3.366250 3.393198 -0.759448 -0.026949 + 41 O 1 3.355171 3.399323 -0.754494 -0.044151 + 42 O 1 3.386165 3.387761 -0.773926 -0.001596 + 43 O 1 3.374843 3.387351 -0.762194 -0.012508 + 44 O 1 3.379996 3.394402 -0.774398 -0.014406 + 45 O 1 3.394775 3.372912 -0.767687 0.021864 + 46 O 1 3.366793 3.383137 -0.749930 -0.016344 + 47 O 1 3.390494 3.378300 -0.768795 0.012194 + 48 O 1 3.392897 3.363544 -0.756441 0.029352 + 49 Co 3 9.506220 6.732489 0.761291 2.773731 + 50 Co 3 9.514178 6.742835 0.742988 2.771343 + 51 Co 3 9.522217 6.755448 0.722335 2.766770 + 52 Co 3 9.505075 6.733776 0.761149 2.771299 + 53 Co 3 9.507167 6.732481 0.760353 2.774686 + 54 Co 3 9.508480 6.727633 0.763887 2.780847 + 55 Co 3 9.512507 6.732161 0.755332 2.780346 + 56 Co 3 9.516347 6.744661 0.738991 2.771686 + 57 Co 3 9.506775 6.729267 0.763958 2.777509 + 58 Co 3 9.507402 6.727617 0.764981 2.779785 + 59 Co 3 9.508796 6.734103 0.757101 2.774693 + 60 Co 3 9.515143 6.740426 0.744431 2.774717 + 61 Co 3 9.505804 6.723686 0.770510 2.782118 + 62 Co 3 9.508488 6.727717 0.763795 2.780771 + 63 Co 3 9.512740 6.738532 0.748728 2.774208 + 64 Co 3 9.506076 6.732662 0.761261 2.773414 + 65 O 1 3.363182 3.385241 -0.748422 -0.022059 + 66 O 1 3.383481 3.371639 -0.755121 0.011842 + 67 O 1 3.369379 3.367839 -0.737218 0.001540 + 68 O 1 3.380701 3.375171 -0.755872 0.005530 + 69 O 1 3.365524 3.381611 -0.747136 -0.016087 + 70 O 1 3.389093 3.373296 -0.762389 0.015797 + 71 O 1 3.377289 3.379933 -0.757223 -0.002644 + 72 O 1 3.364284 3.390649 -0.754933 -0.026365 + 73 O 1 3.380278 3.380825 -0.761103 -0.000547 + 74 O 1 3.372120 3.379941 -0.752061 -0.007822 + 75 O 1 3.379161 3.378893 -0.758054 0.000268 + 76 O 1 3.378555 3.386092 -0.764647 -0.007536 + 77 O 1 3.372537 3.372334 -0.744871 0.000202 + 78 O 1 3.370031 3.383008 -0.753039 -0.012977 + 79 O 1 3.384036 3.374285 -0.758321 0.009751 + 80 O 1 3.382116 3.356198 -0.738313 0.025918 + 81 Co 2 6.735878 9.509091 0.755031 -2.773213 + 82 Co 2 6.733002 9.513425 0.753573 -2.780423 + 83 Co 2 6.733770 9.506972 0.759257 -2.773202 + 84 Co 2 6.735823 9.510403 0.753774 -2.774580 + 85 Co 2 6.740902 9.514693 0.744405 -2.773791 + 86 Co 2 6.731510 9.509621 0.758869 -2.778112 + 87 Co 2 6.739246 9.513192 0.747562 -2.773946 + 88 Co 2 6.728224 9.513142 0.758634 -2.784917 + 89 Co 2 6.733774 9.513451 0.752775 -2.779677 + 90 Co 2 6.734505 9.509268 0.756227 -2.774763 + 91 Co 2 6.740923 9.508508 0.750570 -2.767585 + 92 Co 2 6.735491 9.512479 0.752030 -2.776989 + 93 Co 2 6.739620 9.511423 0.748957 -2.771803 + 94 Co 2 6.733074 9.514629 0.752297 -2.781554 + 95 Co 2 6.736457 9.509887 0.753656 -2.773430 + 96 Co 2 6.737115 9.511640 0.751245 -2.774525 + 97 O 1 3.372446 3.380622 -0.753068 -0.008175 + 98 O 1 3.398642 3.374286 -0.772928 0.024355 + 99 O 1 3.377805 3.389781 -0.767586 -0.011976 + 100 O 1 3.376378 3.374581 -0.750958 0.001797 + 101 O 1 3.390264 3.376387 -0.766651 0.013878 + 102 O 1 3.378430 3.373844 -0.752274 0.004586 + 103 O 1 3.375076 3.385472 -0.760548 -0.010396 + 104 O 1 3.385856 3.369073 -0.754929 0.016782 + 105 O 1 3.374112 3.374706 -0.748818 -0.000594 + 106 O 1 3.376716 3.380425 -0.757141 -0.003709 + 107 O 1 3.377933 3.388453 -0.766387 -0.010520 + 108 O 1 3.376965 3.382870 -0.759835 -0.005904 + 109 O 1 3.395083 3.367733 -0.762816 0.027349 + 110 O 1 3.382071 3.367749 -0.749820 0.014323 + 111 O 1 3.375151 3.376879 -0.752030 -0.001728 + 112 O 1 3.376118 3.384528 -0.760645 -0.008410 + 113 Co 3 9.497020 6.670354 0.832626 2.826666 + 114 Co 3 9.509475 6.709100 0.781425 2.800375 + 115 Co 3 9.515701 6.718131 0.766168 2.797570 + 116 Co 3 9.509526 6.708833 0.781642 2.800693 + 117 Co 3 9.515084 6.706941 0.777975 2.808143 + 118 Co 3 9.515706 6.713297 0.770997 2.802409 + 119 Co 3 9.542506 6.744984 0.712509 2.797522 + 120 Co 3 9.505094 6.709180 0.785726 2.795915 + 121 Co 3 9.517908 6.720220 0.761872 2.797688 + 122 Co 3 9.513383 6.707025 0.779592 2.806358 + 123 Co 3 9.502747 6.701386 0.795868 2.801361 + 124 Co 3 9.510325 6.704285 0.785390 2.806040 + 125 Co 3 9.500542 6.693716 0.805742 2.806826 + 126 Co 3 9.521939 6.732776 0.745285 2.789162 + 127 Co 3 9.510550 6.699311 0.790139 2.811239 + 128 Co 3 9.517804 6.717979 0.764217 2.799825 + 129 O 1 3.269225 3.223159 -0.492384 0.046065 + 130 O 1 3.303545 3.219128 -0.522672 0.084417 + 131 O 1 3.300482 3.215305 -0.515787 0.085178 + 132 O 1 3.285478 3.199411 -0.484888 0.086067 + 133 O 1 3.290749 3.216248 -0.506997 0.074501 + 134 O 1 3.323545 3.270431 -0.593976 0.053114 + 135 O 1 3.308706 3.216096 -0.524802 0.092609 + 136 O 1 3.297960 3.236050 -0.534010 0.061910 + 137 O 1 3.286297 3.213772 -0.500068 0.072525 + 138 O 1 3.285783 3.198740 -0.484523 0.087043 + 139 O 1 3.309664 3.244781 -0.554445 0.064883 + 140 O 1 3.286167 3.200534 -0.486701 0.085633 + 141 O 1 3.289324 3.201534 -0.490858 0.087790 + 142 O 1 3.299028 3.198246 -0.497275 0.100782 + 143 O 1 3.282831 3.203661 -0.486492 0.079170 + 144 O 1 3.266843 3.224341 -0.491184 0.042502 + 145 H 4 0.434230 0.439390 0.126380 -0.005160 + 146 H 4 0.425115 0.427503 0.147382 -0.002388 + 147 H 4 0.427093 0.431968 0.140939 -0.004875 + 148 H 4 0.434602 0.438757 0.126642 -0.004155 + 149 H 4 0.413782 0.422565 0.163652 -0.008783 + 150 H 4 0.445036 0.447967 0.106997 -0.002931 + 151 H 4 0.427507 0.432976 0.139516 -0.005469 + 152 H 4 0.441423 0.448164 0.110413 -0.006741 + 153 H 4 0.429617 0.435331 0.135052 -0.005714 + 154 H 4 0.431042 0.435220 0.133737 -0.004178 + 155 H 4 0.426828 0.432609 0.140563 -0.005781 + 156 H 4 0.427303 0.433820 0.138877 -0.006517 + 157 H 4 0.433305 0.443178 0.123517 -0.009872 + 158 H 4 0.426034 0.434909 0.139057 -0.008876 + 159 H 4 0.428913 0.436933 0.134154 -0.008020 + 160 H 4 0.430396 0.437666 0.131938 -0.007271 + 161 H 4 0.441421 0.438301 0.120278 0.003120 + 162 H 4 0.423725 0.419815 0.156459 0.003910 + 163 H 4 0.430246 0.420999 0.148755 0.009247 + 164 H 4 0.429767 0.422377 0.147856 0.007391 + 165 H 4 0.439034 0.431841 0.129125 0.007192 + 166 H 4 0.436543 0.430071 0.133386 0.006472 + 167 H 4 0.437025 0.432228 0.130747 0.004797 + 168 H 4 0.445253 0.434620 0.120127 0.010633 + 169 H 4 0.432434 0.422817 0.144749 0.009618 + 170 H 4 0.431440 0.426889 0.141671 0.004551 + 171 H 4 0.419792 0.411760 0.168448 0.008031 + 172 H 4 0.426508 0.422163 0.151329 0.004346 + 173 H 4 0.431848 0.428414 0.139737 0.003434 + 174 H 4 0.431306 0.425110 0.143585 0.006196 + 175 H 4 0.430316 0.422673 0.147011 0.007644 + 176 H 4 0.442766 0.435639 0.121595 0.007128 + 177 O 1 3.125848 3.124517 -0.250365 0.001331 + 178 H 4 0.442247 0.442214 0.115538 0.000033 + 179 H 4 0.439243 0.439157 0.121600 0.000085 + 180 O 1 3.173586 3.173687 -0.347273 -0.000101 + 181 H 4 0.422897 0.422912 0.154191 -0.000015 + 182 H 4 0.430302 0.430433 0.139265 -0.000132 + 183 O 1 3.227451 3.224951 -0.452402 0.002501 + 184 H 4 0.413162 0.413068 0.173771 0.000094 + 185 H 4 0.415313 0.413748 0.170940 0.001565 + 186 O 1 3.197556 3.192898 -0.390454 0.004658 + 187 H 4 0.418753 0.417163 0.164083 0.001590 + 188 H 4 0.430925 0.430884 0.138191 0.000042 + 189 O 1 3.131105 3.131105 -0.262210 0.000000 + 190 H 4 0.432061 0.432061 0.135878 -0.000000 + 191 H 4 0.424385 0.424385 0.151229 0.000000 + 192 O 1 3.129658 3.129658 -0.259316 -0.000000 + 193 H 4 0.446736 0.446736 0.106527 -0.000000 + 194 H 4 0.430523 0.430523 0.138954 0.000000 + 195 O 1 3.164532 3.164532 -0.329065 -0.000000 + 196 H 4 0.417395 0.417395 0.165209 -0.000000 + 197 H 4 0.428691 0.428691 0.142618 0.000000 + 198 O 1 3.140919 3.140654 -0.281572 0.000265 + 199 H 4 0.430951 0.430842 0.138208 0.000109 + 200 H 4 0.425242 0.425172 0.149586 0.000070 + 201 O 1 3.183091 3.183114 -0.366205 -0.000023 + 202 H 4 0.417934 0.417939 0.164127 -0.000004 + 203 H 4 0.412486 0.412489 0.175025 -0.000003 + 204 O 1 3.137878 3.137828 -0.275706 0.000049 + 205 H 4 0.428134 0.428100 0.143765 0.000034 + 206 H 4 0.416754 0.416748 0.166499 0.000006 + 207 O 1 3.128761 3.128764 -0.257525 -0.000003 + 208 H 4 0.433935 0.433936 0.132129 -0.000000 + 209 H 4 0.443183 0.443188 0.113629 -0.000004 + 210 O 1 3.150446 3.150446 -0.300892 -0.000000 + 211 H 4 0.427708 0.427708 0.144584 -0.000000 + 212 H 4 0.437820 0.437820 0.124360 0.000000 + 213 O 1 3.147708 3.149727 -0.297435 -0.002020 + 214 H 4 0.425923 0.427253 0.146824 -0.001330 + 215 H 4 0.420421 0.420570 0.159009 -0.000149 + 216 O 1 3.159232 3.159232 -0.318463 -0.000000 + 217 H 4 0.421833 0.421833 0.156334 -0.000000 + 218 H 4 0.424633 0.424633 0.150734 -0.000000 + 219 O 1 3.167428 3.166838 -0.334266 0.000591 + 220 H 4 0.419330 0.419277 0.161392 0.000053 + 221 H 4 0.422198 0.422131 0.155671 0.000067 + 222 O 1 3.161457 3.161457 -0.322914 0.000000 + 223 H 4 0.419266 0.419266 0.161469 -0.000000 + 224 H 4 0.426629 0.426629 0.146742 -0.000000 + 225 O 1 3.155601 3.155601 -0.311203 0.000000 + 226 H 4 0.436061 0.436061 0.127879 0.000000 + 227 H 4 0.432752 0.432752 0.134496 -0.000000 + 228 O 1 3.167635 3.167608 -0.335242 0.000027 + 229 H 4 0.429770 0.429765 0.140464 0.000005 + 230 H 4 0.421562 0.421562 0.156876 0.000000 + 231 O 1 3.173646 3.173646 -0.347291 -0.000000 + 232 H 4 0.416477 0.416477 0.167047 -0.000000 + 233 H 4 0.431913 0.431913 0.136174 -0.000000 + 234 O 1 3.153543 3.153543 -0.307085 0.000000 + 235 H 4 0.439664 0.439664 0.120673 -0.000000 + 236 H 4 0.411155 0.411155 0.177690 -0.000000 + 237 O 1 3.140595 3.140586 -0.281181 0.000008 + 238 H 4 0.414710 0.414710 0.170580 -0.000000 + 239 H 4 0.411063 0.411063 0.177874 0.000001 + 240 O 1 3.148695 3.148698 -0.297394 -0.000003 + 241 H 4 0.421628 0.421628 0.156745 -0.000000 + 242 H 4 0.429762 0.429762 0.140476 -0.000000 + 243 O 1 3.155517 3.155487 -0.311004 0.000029 + 244 H 4 0.431533 0.431535 0.136932 -0.000001 + 245 H 4 0.422045 0.422029 0.155927 0.000016 + 246 O 1 3.144952 3.144952 -0.289904 0.000000 + 247 H 4 0.438423 0.438423 0.123153 -0.000000 + 248 H 4 0.430192 0.430192 0.139616 -0.000000 + 249 O 1 3.138403 3.138403 -0.276806 -0.000000 + 250 H 4 0.425040 0.425040 0.149920 0.000000 + 251 H 4 0.427203 0.427203 0.145594 -0.000000 + 252 O 1 3.166612 3.166612 -0.333225 0.000000 + 253 H 4 0.418088 0.418088 0.163825 -0.000000 + 254 H 4 0.439519 0.439519 0.120963 0.000000 + 255 O 1 3.134114 3.134114 -0.268228 -0.000000 + 256 H 4 0.436832 0.436832 0.126337 -0.000000 + 257 H 4 0.438652 0.438652 0.122696 -0.000000 + 258 O 1 3.131331 3.131331 -0.262662 0.000000 + 259 H 4 0.426512 0.426512 0.146976 -0.000000 + 260 H 4 0.432826 0.432826 0.134348 0.000000 + 261 O 1 3.147199 3.147199 -0.294398 0.000000 + 262 H 4 0.424025 0.424025 0.151950 -0.000000 + 263 H 4 0.424223 0.424223 0.151554 -0.000000 + 264 O 1 3.142979 3.142979 -0.285958 -0.000000 + 265 H 4 0.426335 0.426335 0.147329 -0.000000 + 266 H 4 0.426248 0.426248 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unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.715916301202014 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O 0.02117706 -0.01017719 -0.00703303 + 2 1 O 0.00747661 -0.01141862 0.02604541 + 3 1 O -0.00791623 -0.00578557 0.00281270 + 4 1 O 0.00258102 0.00424295 0.00110984 + 5 1 O -0.00316764 0.00630284 0.02468677 + 6 1 O 0.00810395 0.00463200 0.00172690 + 7 1 O -0.00169300 -0.00020484 0.00515108 + 8 1 O -0.00126285 -0.00658042 -0.01360018 + 9 1 O -0.00856254 -0.01848406 0.00234075 + 10 1 O -0.00311077 0.00676224 -0.00458406 + 11 1 O 0.00300739 0.00476895 -0.01591701 + 12 1 O 0.00104306 0.01673753 0.00931375 + 13 1 O 0.01607548 0.00398682 -0.01945558 + 14 1 O -0.00240323 -0.00837774 0.01367206 + 15 1 O -0.01230852 -0.01668730 0.04365567 + 16 1 O 0.00409136 0.00142372 -0.03124847 + 17 2 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-0.00003536 + 533 4 H 0.00392707 0.00717058 0.00354398 + SUM OF ATOMIC FORCES -0.00165843 -0.00394219 0.00023030 0.00428302 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 3 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 344.19 309.45 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607159163E+05 -0.126606844814E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 7.1 0.00316984 -12624.0179979234 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12634.4531771101 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00183196 -12652.1747376811 -2.82E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.20E+00 3.7 -12655.4000289533 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.20E+00 7.3 0.00142723 -12657.3258172342 -5.15E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.16E+00 3.8 -12659.4139679666 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.16E+00 7.3 0.00083923 -12659.5880437873 -2.26E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.13E+00 3.8 -12660.2291114280 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.13E+00 7.3 0.00046064 -12660.2508107354 -6.63E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.13E+00 3.7 -12660.4541490058 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.13E+00 7.3 0.00030523 -12660.4542055455 -2.03E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.13E+00 3.7 -12660.5417585499 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.13E+00 7.3 0.00024894 -12660.5417888883 -8.76E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.11E+00 3.7 -12660.5884485563 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.11E+00 7.3 0.00022904 -12660.5903670446 -4.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.10E+00 3.8 -12660.6284928009 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.10E+00 7.4 0.00015511 -12660.6287039588 -3.83E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.14E+00 3.7 -12660.6509311362 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.14E+00 7.3 0.00010776 -12660.6526332097 -2.39E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.13E+00 3.7 -12660.6637398015 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.13E+00 7.3 0.00009368 -12660.6637567978 -1.11E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.11E+00 3.8 -12660.6699209569 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.11E+00 7.3 0.00008431 -12660.6703902356 -6.63E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.11E+00 3.8 -12660.6759420710 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.11E+00 7.3 0.00005467 -12660.6759479209 -5.56E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.15E+00 3.7 -12660.6789679304 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.15E+00 7.3 0.00004347 -12660.6792516124 -3.30E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.16E+00 3.8 -12660.6814240922 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.16E+00 7.3 0.00003282 -12660.6814276036 -2.18E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.11E+00 3.8 -12660.6820218966 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.11E+00 7.3 0.00002897 -12660.6822429936 -8.15E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.95E-01 3.7 -12660.6828088071 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.95E-01 7.3 0.00002084 -12660.6828157017 -5.73E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.8 -12660.6832106026 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.4 0.00001490 -12660.6832597987 -4.44E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.15E+00 3.7 -12660.6834954093 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.15E+00 7.3 0.00001266 -12660.6834957355 -2.36E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.11E+00 3.7 -12660.6836136006 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.11E+00 7.4 0.00001156 -12660.6836259355 -1.30E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.10E+00 3.7 -12660.6837214631 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.10E+00 7.3 0.00000833 -12660.6837228424 -9.69E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.7 -12660.6837855551 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.3 0.00000626 -12660.6837895959 -6.68E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.17E+00 3.8 -12660.6838350654 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.17E+00 7.3 0.00000495 -12660.6838370874 -4.75E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.6838591425 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00000405 -12660.6838607005 -2.36E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.10E+00 3.8 -12660.6838714384 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.10E+00 7.3 0.00000372 -12660.6838726800 -1.20E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.11E+00 3.8 -12660.6838838173 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000452441438 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.01651307749671 + Hartree energy: 5808.82392724791316 + Exchange-correlation energy: -1762.43080918828673 + Dispersion energy: -1.39227031317472 + + DFT+U energy: -0.62210352292701 + + Total energy: -12660.68388381725526 + + outer SCF iter = 1 RMS gradient = 0.37E-05 energy = -12660.6838838173 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000336 -12660.6838839335 -1.13E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.57E-01 3.6 -12660.6838877875 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.57E-01 7.1 0.00000259 -12660.6838885316 -4.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.95E-01 3.6 -12660.6838923738 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.95E-01 7.1 0.00000255 -12660.6838931072 -4.58E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.96E-01 3.6 -12660.6838975852 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.96E-01 7.0 0.00000220 -12660.6838975858 -4.48E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.75E-01 3.6 -12660.6838999742 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.75E-01 7.1 0.00000156 -12660.6839001858 -2.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.71E-01 3.6 -12660.6839014180 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.71E-01 7.1 0.00000105 -12660.6839014217 -1.24E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.78E-01 3.6 -12660.6839020265 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.78E-01 7.1 0.00000083 -12660.6839020312 -6.10E-07 + + *** SCF run converged in 13 steps *** + + + Electronic density on regular grids: -2551.9999999999 0.0000000001 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000452441438 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.00953792499604 + Hartree energy: 5808.82995522324200 + Exchange-correlation energy: -1762.42986572780660 + Dispersion energy: -1.39227031317472 + + DFT+U energy: -0.62211802019425 + + Total energy: -12660.68390203121453 + + outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -12660.6839020312 + outer SCF loop converged in 2 iterations or 63 steps + + + Integrated absolute spin density : 180.0749523899 + Ideal and single determinant S**2 : 0.000000 94.558287 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.208140 3.299902 -0.508042 -0.091763 + 2 O 1 3.182660 3.278076 -0.460736 -0.095416 + 3 O 1 3.239439 3.301461 -0.540900 -0.062022 + 4 O 1 3.239918 3.308975 -0.548893 -0.069057 + 5 O 1 3.191379 3.271093 -0.462473 -0.079714 + 6 O 1 3.239870 3.312084 -0.551954 -0.072214 + 7 O 1 3.233456 3.298510 -0.531966 -0.065054 + 8 O 1 3.211627 3.296701 -0.508328 -0.085075 + 9 O 1 3.207859 3.302586 -0.510445 -0.094727 + 10 O 1 3.237322 3.315989 -0.553311 -0.078668 + 11 O 1 3.206756 3.281626 -0.488382 -0.074870 + 12 O 1 3.221594 3.296614 -0.518208 -0.075020 + 13 O 1 3.225432 3.284647 -0.510079 -0.059215 + 14 O 1 3.207137 3.287145 -0.494282 -0.080007 + 15 O 1 3.225618 3.299239 -0.524857 -0.073620 + 16 O 1 3.211882 3.286526 -0.498408 -0.074645 + 17 Co 2 6.716671 9.516072 0.767257 -2.799401 + 18 Co 2 6.707347 9.514005 0.778649 -2.806658 + 19 Co 2 6.692426 9.502931 0.804643 -2.810506 + 20 Co 2 6.699572 9.504635 0.795793 -2.805064 + 21 Co 2 6.716511 9.519281 0.764208 -2.802770 + 22 Co 2 6.712364 9.517384 0.770252 -2.805020 + 23 Co 2 6.705449 9.522989 0.771562 -2.817541 + 24 Co 2 6.725169 9.524401 0.750430 -2.799233 + 25 Co 2 6.713239 9.522490 0.764271 -2.809251 + 26 Co 2 6.693356 9.505323 0.801320 -2.811967 + 27 Co 2 6.692929 9.503391 0.803680 -2.810462 + 28 Co 2 6.723383 9.515467 0.761150 -2.792084 + 29 Co 2 6.700345 9.505437 0.794218 -2.805092 + 30 Co 2 6.714390 9.511969 0.773641 -2.797579 + 31 Co 2 6.713747 9.513599 0.772654 -2.799851 + 32 Co 2 6.740699 9.524381 0.734920 -2.783683 + 33 O 1 3.388267 3.374139 -0.762406 0.014129 + 34 O 1 3.386387 3.382356 -0.768743 0.004031 + 35 O 1 3.375803 3.379600 -0.755403 -0.003797 + 36 O 1 3.353323 3.387818 -0.741141 -0.034496 + 37 O 1 3.374633 3.376725 -0.751358 -0.002092 + 38 O 1 3.391150 3.369766 -0.760916 0.021384 + 39 O 1 3.377779 3.383271 -0.761050 -0.005492 + 40 O 1 3.383118 3.374412 -0.757530 0.008706 + 41 O 1 3.378062 3.384391 -0.762453 -0.006328 + 42 O 1 3.381277 3.386353 -0.767630 -0.005075 + 43 O 1 3.368200 3.386460 -0.754660 -0.018260 + 44 O 1 3.369004 3.387135 -0.756139 -0.018131 + 45 O 1 3.399994 3.361120 -0.761114 0.038874 + 46 O 1 3.385219 3.369981 -0.755200 0.015238 + 47 O 1 3.398711 3.378036 -0.776747 0.020675 + 48 O 1 3.372677 3.378240 -0.750917 -0.005564 + 49 Co 3 9.510055 6.736128 0.753818 2.773927 + 50 Co 3 9.505675 6.729499 0.764826 2.776177 + 51 Co 3 9.514979 6.735308 0.749712 2.779671 + 52 Co 3 9.507315 6.737517 0.755168 2.769799 + 53 Co 3 9.514348 6.736482 0.749170 2.777866 + 54 Co 3 9.511233 6.731245 0.757523 2.779988 + 55 Co 3 9.508316 6.730039 0.761646 2.778277 + 56 Co 3 9.508833 6.736247 0.754920 2.772586 + 57 Co 3 9.506680 6.736553 0.756767 2.770127 + 58 Co 3 9.506686 6.728442 0.764872 2.778244 + 59 Co 3 9.510001 6.739566 0.750433 2.770435 + 60 Co 3 9.513090 6.736243 0.750667 2.776847 + 61 Co 3 9.508705 6.729563 0.761732 2.779142 + 62 Co 3 9.510948 6.733746 0.755306 2.777202 + 63 Co 3 9.511869 6.731465 0.756666 2.780404 + 64 Co 3 9.512628 6.756557 0.730816 2.756071 + 65 O 1 3.370143 3.378916 -0.749059 -0.008772 + 66 O 1 3.390071 3.373576 -0.763647 0.016496 + 67 O 1 3.373816 3.364108 -0.737924 0.009708 + 68 O 1 3.371711 3.379452 -0.751162 -0.007741 + 69 O 1 3.368969 3.375379 -0.744348 -0.006410 + 70 O 1 3.373329 3.390205 -0.763535 -0.016876 + 71 O 1 3.370498 3.391840 -0.762338 -0.021343 + 72 O 1 3.373147 3.381549 -0.754696 -0.008402 + 73 O 1 3.368053 3.379641 -0.747694 -0.011588 + 74 O 1 3.376699 3.375529 -0.752227 0.001170 + 75 O 1 3.380245 3.377744 -0.757989 0.002501 + 76 O 1 3.381355 3.362767 -0.744122 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contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.683902466624204 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.01243976 0.01636155 -0.00391841 + 2 1 O 0.00384338 -0.00497645 -0.01416970 + 3 1 O -0.00139995 -0.00657717 -0.01502816 + 4 1 O 0.01046087 -0.00338693 0.00949216 + 5 1 O -0.00779800 0.00422158 0.00981476 + 6 1 O -0.00059506 0.00930996 0.00009120 + 7 1 O -0.00462678 -0.00426954 -0.02676589 + 8 1 O -0.00855734 0.00514009 0.02181182 + 9 1 O 0.00275372 -0.00669380 -0.00163751 + 10 1 O 0.00103670 0.00150542 0.01007999 + 11 1 O -0.00857584 -0.02038841 0.02816289 + 12 1 O 0.01344646 0.00197798 -0.00879570 + 13 1 O 0.03651861 -0.00711449 -0.03394649 + 14 1 O 0.01171677 -0.02380912 0.03425327 + 15 1 O -0.00735890 0.00548925 -0.01902056 + 16 1 O 0.00100508 0.00732644 -0.01913721 + 17 2 Co -0.00846669 0.00056609 -0.01316311 + 18 2 Co -0.01556048 0.00779191 0.02025594 + 19 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-0.00050813 0.00184888 0.01633584 + 468 1 O 0.03629185 0.02967279 -0.00402572 + 469 4 H -0.02021374 -0.02196720 -0.00706045 + 470 4 H -0.02549315 -0.00648012 0.00617885 + 471 1 O -0.01263189 0.01465359 -0.00693389 + 472 4 H -0.00218047 -0.00852476 -0.00096200 + 473 4 H 0.00768784 -0.01465084 0.00551113 + 474 1 O 0.01560213 0.03785677 -0.00743473 + 475 4 H -0.01794865 -0.01442633 -0.00501138 + 476 4 H 0.00680031 -0.01624942 0.01664047 + 477 1 O 0.02451588 -0.00959827 -0.03503160 + 478 4 H -0.01481739 0.01387037 0.04487596 + 479 4 H -0.01227576 -0.00371392 -0.00243623 + 480 1 O 0.00678501 -0.01183321 0.00644204 + 481 4 H -0.00911902 0.01183338 -0.01430743 + 482 4 H 0.00381926 0.00395802 0.01156137 + 483 1 O 0.01289452 0.01272133 0.00259075 + 484 4 H -0.01641477 0.00033311 -0.01188455 + 485 4 H 0.00105969 -0.01265235 0.01483001 + 486 1 O 0.00058938 0.00037456 0.04470033 + 487 4 H 0.01316129 -0.01124642 -0.01517536 + 488 4 H -0.00376484 -0.00185545 -0.02373612 + 489 1 O 0.03102243 -0.01144062 0.00574038 + 490 4 H -0.01987057 0.00354832 -0.00460746 + 491 4 H -0.00249547 0.00745149 -0.00239437 + 492 1 O 0.00444294 -0.01157760 0.05383832 + 493 4 H -0.01060840 0.00835646 -0.03827540 + 494 4 H 0.00628572 0.00363322 -0.00787042 + 495 1 O 0.03658420 -0.00903579 0.01861362 + 496 4 H -0.00306142 0.00017277 -0.01094591 + 497 4 H -0.04833941 0.01359293 0.00149697 + 498 1 O -0.01529839 0.01124691 -0.01866971 + 499 4 H 0.00425390 -0.01272397 -0.00166279 + 500 4 H 0.00534310 0.00162024 0.01276334 + 501 1 O 0.01142205 0.00361282 0.01435634 + 502 4 H 0.00865410 -0.00580998 -0.00111173 + 503 4 H -0.00999718 0.00259731 -0.00666185 + 504 1 O -0.00129164 -0.00136807 -0.01234382 + 505 4 H 0.01071281 0.00986439 0.00286771 + 506 4 H -0.00841420 -0.00544163 0.00368266 + 507 1 O -0.03404216 0.01241914 0.03442006 + 508 4 H 0.01569944 0.00427450 -0.00958241 + 509 4 H 0.01922282 -0.01260618 -0.02436866 + 510 1 O -0.00891643 0.02805097 0.01821440 + 511 4 H 0.00574410 -0.00149222 -0.00740563 + 512 4 H -0.00341503 -0.03571486 -0.00615211 + 513 1 O 0.02431369 0.00381547 0.01585876 + 514 4 H -0.01208567 -0.01010774 -0.00691017 + 515 4 H 0.00234734 0.00076485 -0.01042668 + 516 1 O -0.02209585 0.03620027 0.02216803 + 517 4 H 0.00447585 -0.00747429 0.00144018 + 518 4 H 0.01496129 -0.02244178 -0.01855854 + 519 1 O -0.00712013 -0.01713764 0.01802071 + 520 4 H 0.01718521 -0.00213183 0.00830512 + 521 4 H 0.00430809 0.01321249 -0.01800544 + 522 1 O -0.01912135 0.02517712 0.01525266 + 523 4 H 0.02073051 -0.00992346 -0.00474091 + 524 4 H 0.00812787 -0.02009189 -0.01079509 + 525 1 O 0.00540079 -0.01458465 0.00458991 + 526 4 H 0.00000025 0.00678548 0.00713933 + 527 4 H -0.00686968 0.00363439 -0.00799711 + 528 1 O 0.01141437 0.00483447 -0.00185039 + 529 4 H -0.01471568 -0.01386768 -0.01303029 + 530 4 H 0.00298775 0.00479702 0.00503834 + 531 1 O 0.00113371 0.00077777 0.01576818 + 532 4 H 0.00006103 -0.00250770 -0.02277178 + 533 4 H 0.00607887 -0.00221506 0.01224952 + SUM OF ATOMIC FORCES 0.00170328 -0.00676148 -0.00184343 0.00721228 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 4 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 365.78 328.22 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606839025E+05 -0.126606842884E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 2 + + B(1) = 2.800000 + B(2) = -2.800000 + B(3) = 1.200000 + B(4) = -0.200000 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 2 + + B(1) = 2.800000 + B(2) = -2.800000 + B(3) = 1.200000 + B(4) = -0.200000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 7.2 0.00372550 -12608.2368182468 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12622.6834649077 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00219538 -12647.8383273543 -3.96E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.19E+00 3.7 -12651.7362023332 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.19E+00 7.3 0.00192334 -12654.9622979084 -7.12E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.15E+00 3.7 -12658.4455679076 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.15E+00 7.3 0.00109462 -12658.8842104121 -3.92E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.13E+00 3.8 -12659.9768682441 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.13E+00 7.3 0.00059783 -12659.9925516758 -1.11E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.14E+00 3.8 -12660.3396878537 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.14E+00 7.3 0.00036672 -12660.3403828475 -3.48E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.15E+00 3.7 -12660.4847009923 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.15E+00 7.3 0.00030146 -12660.4861451240 -1.46E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.18E+00 3.7 -12660.6006150469 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.18E+00 7.3 0.00023440 -12660.6036565198 -1.18E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.8 -12660.6543116593 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00015000 -12660.6587527047 -5.51E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.14E+00 3.8 -12660.6819817404 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.14E+00 7.3 0.00011125 -12660.6819956462 -2.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.17E+00 3.8 -12660.6969702851 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.17E+00 7.3 0.00009112 -12660.6974218418 -1.54E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.16E+00 3.7 -12660.7067406825 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.16E+00 7.3 0.00006427 -12660.7068361853 -9.41E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.16E+00 3.7 -12660.7114968378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.16E+00 7.3 0.00004894 -12660.7114968803 -4.66E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.15E+00 3.8 -12660.7141196540 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.15E+00 7.3 0.00003479 -12660.7141220171 -2.63E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.15E+00 3.8 -12660.7154536865 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.15E+00 7.3 0.00002555 -12660.7154537022 -1.33E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.16E+00 3.7 -12660.7161949780 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.16E+00 7.3 0.00001845 -12660.7161957300 -7.42E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.16E+00 3.8 -12660.7165767204 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.16E+00 7.3 0.00001449 -12660.7165768025 -3.81E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.17E+00 3.8 -12660.7168318363 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.17E+00 7.3 0.00001141 -12660.7168336601 -2.57E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.16E+00 3.8 -12660.7169809157 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.16E+00 7.3 0.00000840 -12660.7169817547 -1.48E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.17E+00 3.8 -12660.7170655161 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.17E+00 7.3 0.00000673 -12660.7170656795 -8.39E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.17E+00 3.8 -12660.7171212708 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.17E+00 7.3 0.00000547 -12660.7171213285 -5.56E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.16E+00 3.8 -12660.7171542409 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.16E+00 7.3 0.00000399 -12660.7171546043 -3.33E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.16E+00 3.7 -12660.7171731961 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.16E+00 7.3 0.00000318 -12660.7171732451 -1.86E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.17E+00 3.7 -12660.7171856021 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.17E+00 7.3 0.00000254 -12660.7171856266 -1.24E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.16E+00 3.7 -12660.7171931938 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.16E+00 7.3 0.00000198 -12660.7171932096 -7.58E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.17E+00 3.7 -12660.7171978722 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000489942342 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.63356095958443 + Hartree energy: 5808.33170596146192 + Exchange-correlation energy: -1762.59214886067639 + Dispersion energy: -1.38593652442628 + + DFT+U energy: -0.62523866488078 + + Total energy: -12660.71719787221082 + + outer SCF iter = 1 RMS gradient = 0.20E-05 energy = -12660.7171978722 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00000211 -12660.7171978734 -4.66E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.53E-01 3.6 -12660.7171991156 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.53E-01 7.1 0.00000158 -12660.7171995549 -1.68E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.98E-01 3.6 -12660.7172009415 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.98E-01 7.0 0.00000156 -12660.7172013125 -1.76E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.98E-01 3.6 -12660.7172030225 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.98E-01 7.0 0.00000142 -12660.7172030225 -1.71E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.74E-01 3.6 -12660.7172039794 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.74E-01 7.1 0.00000105 -12660.7172040926 -1.07E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.69E-01 3.6 -12660.7172046321 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.69E-01 7.1 0.00000072 -12660.7172046352 -5.43E-07 + + *** SCF run converged in 11 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000489942342 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.63683516848050 + Hartree energy: 5808.32879853244322 + Exchange-correlation energy: -1762.59253219569064 + Dispersion energy: -1.38593652442628 + + DFT+U energy: -0.62522887272163 + + Total energy: -12660.71720463518977 + + outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -12660.7172046352 + outer SCF loop converged in 2 iterations or 61 steps + + + Integrated absolute spin density : 180.0904504662 + Ideal and single determinant S**2 : 0.000000 94.560306 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.220617 3.300708 -0.521324 -0.080091 + 2 O 1 3.205782 3.288871 -0.494653 -0.083089 + 3 O 1 3.197236 3.277399 -0.474635 -0.080163 + 4 O 1 3.207667 3.286361 -0.494028 -0.078693 + 5 O 1 3.207641 3.280591 -0.488231 -0.072950 + 6 O 1 3.182219 3.277163 -0.459383 -0.094944 + 7 O 1 3.213055 3.289033 -0.502087 -0.075978 + 8 O 1 3.232014 3.305498 -0.537512 -0.073484 + 9 O 1 3.212996 3.295925 -0.508921 -0.082929 + 10 O 1 3.226349 3.300537 -0.526886 -0.074188 + 11 O 1 3.219344 3.298628 -0.517972 -0.079285 + 12 O 1 3.206044 3.283228 -0.489272 -0.077184 + 13 O 1 3.234764 3.293138 -0.527902 -0.058375 + 14 O 1 3.204037 3.293888 -0.497925 -0.089851 + 15 O 1 3.202437 3.272362 -0.474799 -0.069924 + 16 O 1 3.251669 3.300622 -0.552291 -0.048953 + 17 Co 2 6.725352 9.516158 0.758490 -2.790806 + 18 Co 2 6.702373 9.510711 0.786916 -2.808338 + 19 Co 2 6.710142 9.512395 0.777463 -2.802252 + 20 Co 2 6.697878 9.509589 0.792533 -2.811711 + 21 Co 2 6.722259 9.519469 0.758272 -2.797210 + 22 Co 2 6.708127 9.518060 0.773812 -2.809933 + 23 Co 2 6.694878 9.518896 0.786226 -2.824017 + 24 Co 2 6.715242 9.513411 0.771347 -2.798170 + 25 Co 2 6.700911 9.513633 0.785456 -2.812722 + 26 Co 2 6.728395 9.517965 0.753640 -2.789570 + 27 Co 2 6.704003 9.513793 0.782205 -2.809790 + 28 Co 2 6.710472 9.509235 0.780294 -2.798763 + 29 Co 2 6.711370 9.515811 0.772819 -2.804441 + 30 Co 2 6.720053 9.514413 0.765534 -2.794361 + 31 Co 2 6.691952 9.509078 0.798970 -2.817126 + 32 Co 2 6.709882 9.510606 0.779512 -2.800724 + 33 O 1 3.392348 3.382118 -0.774467 0.010230 + 34 O 1 3.360639 3.384497 -0.745135 -0.023858 + 35 O 1 3.374730 3.394032 -0.768762 -0.019302 + 36 O 1 3.383226 3.373561 -0.756787 0.009666 + 37 O 1 3.392800 3.368317 -0.761117 0.024483 + 38 O 1 3.387539 3.366060 -0.753598 0.021479 + 39 O 1 3.368363 3.375062 -0.743425 -0.006699 + 40 O 1 3.370238 3.387711 -0.757949 -0.017473 + 41 O 1 3.371244 3.382934 -0.754178 -0.011691 + 42 O 1 3.384029 3.378470 -0.762499 0.005559 + 43 O 1 3.367895 3.382254 -0.750149 -0.014360 + 44 O 1 3.383794 3.383791 -0.767585 0.000003 + 45 O 1 3.388825 3.364692 -0.753517 0.024132 + 46 O 1 3.389657 3.378752 -0.768409 0.010905 + 47 O 1 3.396987 3.371957 -0.768944 0.025031 + 48 O 1 3.390734 3.385178 -0.775912 0.005556 + 49 Co 3 9.507162 6.730789 0.762049 2.776373 + 50 Co 3 9.502650 6.731111 0.766239 2.771539 + 51 Co 3 9.518477 6.742087 0.739436 2.776390 + 52 Co 3 9.513735 6.730328 0.755937 2.783407 + 53 Co 3 9.511138 6.744131 0.744731 2.767007 + 54 Co 3 9.506858 6.730600 0.762542 2.776258 + 55 Co 3 9.504709 6.727210 0.768081 2.777499 + 56 Co 3 9.511305 6.734803 0.753892 2.776502 + 57 Co 3 9.511893 6.726012 0.762095 2.785881 + 58 Co 3 9.509138 6.736491 0.754371 2.772647 + 59 Co 3 9.512760 6.734798 0.752442 2.777962 + 60 Co 3 9.510381 6.725299 0.764320 2.785082 + 61 Co 3 9.508488 6.733658 0.757855 2.774830 + 62 Co 3 9.512588 6.729032 0.758380 2.783556 + 63 Co 3 9.512429 6.735869 0.751702 2.776560 + 64 Co 3 9.510954 6.741931 0.747116 2.769023 + 65 O 1 3.376761 3.378997 -0.755758 -0.002236 + 66 O 1 3.377518 3.366614 -0.744132 0.010903 + 67 O 1 3.386320 3.370881 -0.757201 0.015439 + 68 O 1 3.370327 3.386187 -0.756514 -0.015860 + 69 O 1 3.375640 3.382907 -0.758547 -0.007267 + 70 O 1 3.377108 3.382778 -0.759886 -0.005670 + 71 O 1 3.368026 3.391866 -0.759892 -0.023840 + 72 O 1 3.375803 3.378842 -0.754645 -0.003039 + 73 O 1 3.362601 3.396462 -0.759063 -0.033861 + 74 O 1 3.371488 3.389271 -0.760759 -0.017782 + 75 O 1 3.377602 3.381502 -0.759104 -0.003900 + 76 O 1 3.372536 3.381778 -0.754314 -0.009242 + 77 O 1 3.362792 3.383040 -0.745833 -0.020248 + 78 O 1 3.382919 3.381096 -0.764015 0.001823 + 79 O 1 3.380615 3.373360 -0.753975 0.007255 + 80 O 1 3.394934 3.367226 -0.762160 0.027708 + 81 Co 2 6.726228 9.506810 0.766963 -2.780582 + 82 Co 2 6.733596 9.514420 0.751985 -2.780824 + 83 Co 2 6.739117 9.506773 0.754110 -2.767655 + 84 Co 2 6.737997 9.515784 0.746219 -2.777787 + 85 Co 2 6.731523 9.508344 0.760132 -2.776821 + 86 Co 2 6.737834 9.513369 0.748797 -2.775535 + 87 Co 2 6.733936 9.515591 0.750473 -2.781655 + 88 Co 2 6.737763 9.516264 0.745974 -2.778501 + 89 Co 2 6.727415 9.505136 0.767449 -2.777722 + 90 Co 2 6.731460 9.505476 0.763064 -2.774015 + 91 Co 2 6.732543 9.512968 0.754489 -2.780425 + 92 Co 2 6.730450 9.509514 0.760036 -2.779064 + 93 Co 2 6.738417 9.509715 0.751868 -2.771297 + 94 Co 2 6.727184 9.511242 0.761574 -2.784058 + 95 Co 2 6.727590 9.506180 0.766230 -2.778590 + 96 Co 2 6.733685 9.509463 0.756851 -2.775778 + 97 O 1 3.379261 3.366309 -0.745569 0.012952 + 98 O 1 3.386033 3.379214 -0.765247 0.006819 + 99 O 1 3.385423 3.372877 -0.758300 0.012545 + 100 O 1 3.371985 3.386518 -0.758502 -0.014533 + 101 O 1 3.392340 3.373826 -0.766166 0.018514 + 102 O 1 3.379537 3.386963 -0.766500 -0.007426 + 103 O 1 3.377575 3.382717 -0.760292 -0.005141 + 104 O 1 3.398636 3.340319 -0.738955 0.058317 + 105 O 1 3.379167 3.373759 -0.752926 0.005408 + 106 O 1 3.386966 3.386745 -0.773711 0.000221 + 107 O 1 3.386222 3.376752 -0.762974 0.009471 + 108 O 1 3.379700 3.381443 -0.761142 -0.001743 + 109 O 1 3.364940 3.376843 -0.741783 -0.011903 + 110 O 1 3.390354 3.369433 -0.759787 0.020920 + 111 O 1 3.376132 3.368005 -0.744137 0.008128 + 112 O 1 3.378118 3.377891 -0.756009 0.000227 + 113 Co 3 9.515415 6.706583 0.778002 2.808832 + 114 Co 3 9.523494 6.733599 0.742907 2.789895 + 115 Co 3 9.503436 6.684359 0.812205 2.819077 + 116 Co 3 9.523769 6.728562 0.747669 2.795206 + 117 Co 3 9.500849 6.688024 0.811127 2.812825 + 118 Co 3 9.511347 6.716028 0.772625 2.795319 + 119 Co 3 9.533645 6.741123 0.725231 2.792522 + 120 Co 3 9.516598 6.711845 0.771557 2.804753 + 121 Co 3 9.525770 6.742311 0.731919 2.783459 + 122 Co 3 9.504024 6.689553 0.806423 2.814471 + 123 Co 3 9.518356 6.709375 0.772268 2.808981 + 124 Co 3 9.521624 6.714901 0.763475 2.806723 + 125 Co 3 9.523425 6.729573 0.747003 2.793852 + 126 Co 3 9.515923 6.711954 0.772123 2.803970 + 127 Co 3 9.509666 6.710048 0.780286 2.799618 + 128 Co 3 9.510551 6.710227 0.779222 2.800323 + 129 O 1 3.201443 3.182163 -0.383606 0.019281 + 130 O 1 3.275719 3.194034 -0.469753 0.081686 + 131 O 1 3.300763 3.207815 -0.508579 0.092948 + 132 O 1 3.298178 3.217230 -0.515408 0.080948 + 133 O 1 3.278612 3.203214 -0.481826 0.075398 + 134 O 1 3.295181 3.211200 -0.506382 0.083981 + 135 O 1 3.296549 3.215871 -0.512420 0.080678 + 136 O 1 3.294161 3.221697 -0.515859 0.072464 + 137 O 1 3.289210 3.218441 -0.507651 0.070769 + 138 O 1 3.311205 3.230757 -0.541962 0.080448 + 139 O 1 3.295943 3.232555 -0.528498 0.063389 + 140 O 1 3.293587 3.215401 -0.508988 0.078186 + 141 O 1 3.289873 3.238653 -0.528525 0.051220 + 142 O 1 3.299735 3.203351 -0.503086 0.096384 + 143 O 1 3.293543 3.198816 -0.492358 0.094727 + 144 O 1 3.294005 3.227767 -0.521772 0.066238 + 145 H 4 0.434174 0.437972 0.127854 -0.003797 + 146 H 4 0.451326 0.455840 0.092833 -0.004514 + 147 H 4 0.439908 0.445739 0.114353 -0.005831 + 148 H 4 0.436593 0.444087 0.119320 -0.007494 + 149 H 4 0.429400 0.438670 0.131930 -0.009269 + 150 H 4 0.437142 0.440045 0.122812 -0.002903 + 151 H 4 0.444479 0.450346 0.105176 -0.005867 + 152 H 4 0.441320 0.448251 0.110429 -0.006931 + 153 H 4 0.434243 0.438366 0.127391 -0.004123 + 154 H 4 0.430426 0.434894 0.134679 -0.004468 + 155 H 4 0.425043 0.434910 0.140046 -0.009867 + 156 H 4 0.424425 0.428611 0.146964 -0.004185 + 157 H 4 0.446908 0.454263 0.098829 -0.007355 + 158 H 4 0.431086 0.438795 0.130119 -0.007709 + 159 H 4 0.439213 0.447088 0.113698 -0.007875 + 160 H 4 0.429149 0.436081 0.134770 -0.006932 + 161 H 4 0.438988 0.436335 0.124677 0.002653 + 162 H 4 0.438507 0.432455 0.129037 0.006052 + 163 H 4 0.424255 0.418246 0.157499 0.006009 + 164 H 4 0.427552 0.419216 0.153232 0.008336 + 165 H 4 0.442175 0.437305 0.120520 0.004869 + 166 H 4 0.435959 0.429162 0.134878 0.006797 + 167 H 4 0.427844 0.422336 0.149820 0.005508 + 168 H 4 0.435384 0.429454 0.135163 0.005930 + 169 H 4 0.438097 0.430254 0.131648 0.007843 + 170 H 4 0.433194 0.425993 0.140814 0.007201 + 171 H 4 0.437500 0.427832 0.134668 0.009668 + 172 H 4 0.428936 0.423093 0.147971 0.005843 + 173 H 4 0.446989 0.441215 0.111795 0.005774 + 174 H 4 0.423813 0.417702 0.158484 0.006111 + 175 H 4 0.429055 0.420272 0.150674 0.008783 + 176 H 4 0.443844 0.436345 0.119811 0.007499 + 177 O 1 3.131346 3.131125 -0.262470 0.000221 + 178 H 4 0.419492 0.419409 0.161098 0.000083 + 179 H 4 0.438268 0.438143 0.123589 0.000125 + 180 O 1 3.165775 3.165972 -0.331747 -0.000197 + 181 H 4 0.430738 0.430759 0.138503 -0.000020 + 182 H 4 0.433064 0.433239 0.133697 -0.000174 + 183 O 1 3.276672 3.274423 -0.551095 0.002248 + 184 H 4 0.441253 0.441002 0.117745 0.000251 + 185 H 4 0.429130 0.427229 0.143642 0.001901 + 186 O 1 3.173829 3.172042 -0.345870 0.001787 + 187 H 4 0.428818 0.427278 0.143903 0.001540 + 188 H 4 0.426308 0.426144 0.147548 0.000163 + 189 O 1 3.128243 3.128243 -0.256485 -0.000000 + 190 H 4 0.444806 0.444806 0.110387 0.000000 + 191 H 4 0.416587 0.416587 0.166825 0.000000 + 192 O 1 3.170822 3.170822 -0.341644 -0.000000 + 193 H 4 0.420770 0.420770 0.158460 -0.000000 + 194 H 4 0.416683 0.416683 0.166635 -0.000000 + 195 O 1 3.127693 3.127693 -0.255385 0.000000 + 196 H 4 0.434448 0.434448 0.131105 -0.000000 + 197 H 4 0.427536 0.427536 0.144929 0.000000 + 198 O 1 3.150811 3.150206 -0.301017 0.000605 + 199 H 4 0.430016 0.429810 0.140174 0.000205 + 200 H 4 0.424746 0.424718 0.150536 0.000029 + 201 O 1 3.172212 3.172232 -0.344443 -0.000020 + 202 H 4 0.432601 0.432602 0.134797 -0.000002 + 203 H 4 0.421491 0.421493 0.157016 -0.000003 + 204 O 1 3.185207 3.185180 -0.370387 0.000027 + 205 H 4 0.417619 0.417571 0.164810 0.000047 + 206 H 4 0.430516 0.430514 0.138971 0.000002 + 207 O 1 3.157553 3.157554 -0.315107 -0.000001 + 208 H 4 0.408102 0.408103 0.183795 -0.000001 + 209 H 4 0.431311 0.431312 0.137377 -0.000001 + 210 O 1 3.151123 3.151123 -0.302247 -0.000000 + 211 H 4 0.422061 0.422061 0.155878 0.000000 + 212 H 4 0.436612 0.436612 0.126775 -0.000000 + 213 O 1 3.154192 3.157079 -0.311271 -0.002887 + 214 H 4 0.418859 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0.01714169 0.01131014 0.01073182 + 523 4 H -0.02307594 0.00509438 -0.00877027 + 524 4 H 0.00170544 -0.01415268 -0.00146892 + 525 1 O -0.00189467 -0.00840944 -0.02077622 + 526 4 H -0.00493239 -0.00190349 0.00360781 + 527 4 H 0.00479977 0.01157353 0.01760464 + 528 1 O 0.02183964 0.02388198 0.03169726 + 529 4 H 0.00006213 -0.01764433 -0.02401021 + 530 4 H -0.01847587 -0.01241600 -0.01330723 + 531 1 O 0.00310429 -0.01185412 -0.01199904 + 532 4 H 0.01127147 0.00894781 0.00692088 + 533 4 H -0.01443309 0.00446025 0.01296366 + SUM OF ATOMIC FORCES -0.00883770 0.00235455 0.00171555 0.00930548 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 5 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 355.40 335.02 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607172049E+05 -0.126606925176E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.0 0.00365437 -12587.8285856163 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12602.1425090653 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00217634 -12632.3713985151 -4.45E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.54E+00 3.7 -12647.6182983580 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.54E+00 7.4 0.00176056 -12650.2292819383 -1.79E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.24E+00 3.8 -12647.6695042289 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.24E+00 7.3 0.00090693 -12655.9541002525 -5.72E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.54E+00 3.8 -12658.1962134328 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.54E+00 7.3 0.00123647 -12657.8344630851 -1.88E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.27E-01 3.8 -12645.5866024683 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.27E-01 7.4 0.00122928 -12657.8399648385 -5.50E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.8 -12658.3863031327 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00057192 -12659.4702809822 -1.63E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.28E+00 3.8 -12659.8798528217 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.28E+00 7.3 0.00056785 -12660.0686904224 -5.98E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.11E+00 3.8 -12659.7263639611 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.11E+00 7.4 0.00041308 -12660.2928595672 -2.24E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.84E-01 3.8 -12660.3908140159 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.84E-01 7.3 0.00035839 -12660.3993672589 -1.07E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.11E+00 3.8 -12660.4921388785 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.11E+00 7.4 0.00026776 -12660.4968634045 -9.75E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.13E+00 3.7 -12660.5612405053 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.13E+00 7.3 0.00024150 -12660.5630672018 -6.62E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.96E-01 3.8 -12660.5979451509 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.96E-01 7.3 0.00023255 -12660.6031627108 -4.01E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.10E+00 3.7 -12660.6420170323 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.10E+00 7.3 0.00016223 -12660.6420705684 -3.89E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.16E+00 3.7 -12660.6679916071 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.16E+00 7.3 0.00016401 -12660.6723071960 -3.02E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.80E-01 3.7 -12660.6717553429 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.80E-01 7.3 0.00013753 -12660.6875460011 -1.52E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.12E+00 3.8 -12660.7017519684 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.12E+00 7.3 0.00010309 -12660.7033748250 -1.58E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.8 -12660.7132840076 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00009477 -12660.7133819605 -1.00E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.78E-01 3.7 -12660.7159892212 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.78E-01 7.3 0.00007652 -12660.7183568230 -4.97E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.10E+00 3.8 -12660.7224393147 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.10E+00 7.3 0.00005526 -12660.7227138427 -4.36E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.13E+00 3.7 -12660.7254350366 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.13E+00 7.3 0.00005399 -12660.7255437284 -2.83E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.90E-01 3.7 -12660.7270595621 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.90E-01 7.3 0.00004734 -12660.7274207787 -1.88E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.11E+00 3.8 -12660.7291191534 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.11E+00 7.3 0.00003209 -12660.7291746897 -1.75E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.17E+00 3.8 -12660.7302803024 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.17E+00 7.3 0.00003860 -12660.7304589372 -1.28E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.72E-01 3.8 -12660.7296975048 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.72E-01 7.3 0.00002672 -12660.7312301846 -7.71E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.14E+00 3.8 -12660.7317810438 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000426073971 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.63170334391543 + Hartree energy: 5809.02337583657209 + Exchange-correlation energy: -1762.30167350956367 + Dispersion energy: -1.38845216706008 + + DFT+U energy: -0.61759316569123 + + Total energy: -12660.73178104378530 + + outer SCF iter = 1 RMS gradient = 0.27E-04 energy = -12660.7317810438 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00002526 -12660.7319577648 -7.28E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.11E+00 3.6 -12660.7324120448 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.11E+00 7.2 0.00002706 -12660.7324410533 -4.83E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.83E-01 3.6 -12660.7328411761 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.83E-01 7.2 0.00002333 -12660.7328748110 -4.34E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.82E-01 3.6 -12660.7331932745 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.82E-01 7.2 0.00001801 -12660.7331933259 -3.19E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.68E-01 3.6 -12660.7333442795 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.68E-01 7.1 0.00001254 -12660.7333508516 -1.58E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.63E-01 3.7 -12660.7334218720 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.63E-01 7.1 0.00000827 -12660.7334222258 -7.14E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.75E-01 3.6 -12660.7334579614 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.75E-01 7.1 0.00000657 -12660.7334588076 -3.66E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.84E-01 3.6 -12660.7334845049 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.84E-01 7.1 0.00000602 -12660.7334848339 -2.60E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.77E-01 3.6 -12660.7335045074 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.77E-01 7.2 0.00000455 -12660.7335047078 -1.99E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.68E-01 3.6 -12660.7335146462 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.68E-01 7.1 0.00000326 -12660.7335147984 -1.01E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.69E-01 3.6 -12660.7335200557 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.69E-01 7.1 0.00000239 -12660.7335200570 -5.26E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.75E-01 3.6 -12660.7335231044 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.75E-01 7.1 0.00000181 -12660.7335231211 -3.06E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.69E-01 3.6 -12660.7335247204 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.69E-01 7.1 0.00000125 -12660.7335247333 -1.61E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.70E-01 3.6 -12660.7335255135 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.70E-01 7.1 0.00000095 -12660.7335255136 -7.80E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000426073971 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.52716062218860 + Hartree energy: 5809.11263102313023 + Exchange-correlation energy: -1762.28695229987989 + Dispersion energy: -1.38845216706008 + + DFT+U energy: -0.61877131006338 + + Total energy: -12660.73352551364042 + + outer SCF iter = 2 RMS gradient = 0.95E-06 energy = -12660.7335255136 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 180.0369233069 + Ideal and single determinant S**2 : 0.000000 94.557291 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.209465 3.291540 -0.501006 -0.082075 + 2 O 1 3.231844 3.311204 -0.543048 -0.079360 + 3 O 1 3.205866 3.284136 -0.490002 -0.078270 + 4 O 1 3.217734 3.294822 -0.512556 -0.077087 + 5 O 1 3.212119 3.290202 -0.502322 -0.078083 + 6 O 1 3.227871 3.275264 -0.503135 -0.047393 + 7 O 1 3.211178 3.296407 -0.507584 -0.085229 + 8 O 1 3.215697 3.297589 -0.513286 -0.081892 + 9 O 1 3.211441 3.299607 -0.511048 -0.088166 + 10 O 1 3.225921 3.313202 -0.539123 -0.087281 + 11 O 1 3.218918 3.294007 -0.512925 -0.075088 + 12 O 1 3.214555 3.296783 -0.511338 -0.082229 + 13 O 1 3.232624 3.300228 -0.532852 -0.067604 + 14 O 1 3.224527 3.295069 -0.519596 -0.070542 + 15 O 1 3.223983 3.291174 -0.515157 -0.067191 + 16 O 1 3.215195 3.290256 -0.505451 -0.075062 + 17 Co 2 6.702273 9.511021 0.786706 -2.808749 + 18 Co 2 6.729556 9.518713 0.751731 -2.789158 + 19 Co 2 6.706385 9.508601 0.785013 -2.802216 + 20 Co 2 6.698723 9.509841 0.791436 -2.811118 + 21 Co 2 6.713404 9.515380 0.771216 -2.801976 + 22 Co 2 6.709301 9.512783 0.777916 -2.803481 + 23 Co 2 6.699247 9.523059 0.777693 -2.823812 + 24 Co 2 6.703518 9.509583 0.786899 -2.806066 + 25 Co 2 6.709647 9.522056 0.768297 -2.812408 + 26 Co 2 6.702842 9.506416 0.790742 -2.803574 + 27 Co 2 6.701492 9.511247 0.787261 -2.809755 + 28 Co 2 6.703156 9.508152 0.788692 -2.804997 + 29 Co 2 6.701045 9.507862 0.791093 -2.806817 + 30 Co 2 6.728271 9.520838 0.750891 -2.792567 + 31 Co 2 6.715836 9.519750 0.764414 -2.803914 + 32 Co 2 6.716106 9.518993 0.764900 -2.802887 + 33 O 1 3.380751 3.383352 -0.764103 -0.002602 + 34 O 1 3.377812 3.383142 -0.760954 -0.005330 + 35 O 1 3.381783 3.381194 -0.762977 0.000589 + 36 O 1 3.382836 3.391258 -0.774094 -0.008423 + 37 O 1 3.387396 3.368968 -0.756363 0.018428 + 38 O 1 3.382770 3.387019 -0.769790 -0.004249 + 39 O 1 3.391999 3.366901 -0.758900 0.025098 + 40 O 1 3.387355 3.373634 -0.760989 0.013722 + 41 O 1 3.386378 3.377469 -0.763847 0.008909 + 42 O 1 3.385872 3.374790 -0.760662 0.011082 + 43 O 1 3.368952 3.376038 -0.744990 -0.007086 + 44 O 1 3.385488 3.368738 -0.754226 0.016750 + 45 O 1 3.391873 3.366068 -0.757941 0.025805 + 46 O 1 3.370303 3.392122 -0.762425 -0.021819 + 47 O 1 3.385645 3.370544 -0.756189 0.015101 + 48 O 1 3.357249 3.380925 -0.738174 -0.023676 + 49 Co 3 9.511078 6.741937 0.746984 2.769141 + 50 Co 3 9.509287 6.738631 0.752082 2.770657 + 51 Co 3 9.510858 6.741949 0.747193 2.768910 + 52 Co 3 9.507141 6.734477 0.758382 2.772664 + 53 Co 3 9.510291 6.737567 0.752142 2.772724 + 54 Co 3 9.516744 6.731949 0.751307 2.784795 + 55 Co 3 9.515092 6.748855 0.736052 2.766237 + 56 Co 3 9.510179 6.739683 0.750138 2.770495 + 57 Co 3 9.510900 6.728290 0.760810 2.782610 + 58 Co 3 9.511794 6.733256 0.754949 2.778538 + 59 Co 3 9.510081 6.723224 0.766694 2.786857 + 60 Co 3 9.513492 6.734743 0.751765 2.778749 + 61 Co 3 9.512915 6.726930 0.760155 2.785985 + 62 Co 3 9.503847 6.721520 0.774633 2.782328 + 63 Co 3 9.514573 6.739956 0.745471 2.774618 + 64 Co 3 9.505097 6.738007 0.756896 2.767090 + 65 O 1 3.376368 3.388131 -0.764499 -0.011763 + 66 O 1 3.364301 3.381590 -0.745891 -0.017290 + 67 O 1 3.386356 3.363954 -0.750310 0.022402 + 68 O 1 3.379375 3.375965 -0.755340 0.003410 + 69 O 1 3.373015 3.376450 -0.749466 -0.003435 + 70 O 1 3.380337 3.378185 -0.758522 0.002152 + 71 O 1 3.373458 3.383797 -0.757256 -0.010339 + 72 O 1 3.387054 3.379313 -0.766367 0.007741 + 73 O 1 3.371091 3.376968 -0.748059 -0.005877 + 74 O 1 3.380582 3.380866 -0.761448 -0.000284 + 75 O 1 3.365204 3.385628 -0.750832 -0.020424 + 76 O 1 3.377317 3.387574 -0.764891 -0.010257 + 77 O 1 3.375291 3.364665 -0.739957 0.010626 + 78 O 1 3.385675 3.367051 -0.752726 0.018624 + 79 O 1 3.374733 3.395924 -0.770657 -0.021190 + 80 O 1 3.383339 3.372638 -0.755977 0.010701 + 81 Co 2 6.731642 9.504796 0.763561 -2.773154 + 82 Co 2 6.723398 9.507962 0.768641 -2.784564 + 83 Co 2 6.744618 9.513619 0.741763 -2.769001 + 84 Co 2 6.726638 9.504042 0.769321 -2.777404 + 85 Co 2 6.738835 9.511332 0.749833 -2.772496 + 86 Co 2 6.744612 9.512043 0.743345 -2.767431 + 87 Co 2 6.739550 9.511881 0.748569 -2.772330 + 88 Co 2 6.742080 9.519511 0.738409 -2.777431 + 89 Co 2 6.726154 9.508842 0.765004 -2.782688 + 90 Co 2 6.733193 9.505872 0.760935 -2.772679 + 91 Co 2 6.741022 9.509894 0.749084 -2.768871 + 92 Co 2 6.733328 9.507825 0.758847 -2.774497 + 93 Co 2 6.728966 9.509291 0.761743 -2.780326 + 94 Co 2 6.731275 9.505360 0.763365 -2.774085 + 95 Co 2 6.731329 9.506079 0.762592 -2.774750 + 96 Co 2 6.740720 9.510164 0.749116 -2.769445 + 97 O 1 3.387481 3.367272 -0.754753 0.020208 + 98 O 1 3.377800 3.394781 -0.772581 -0.016981 + 99 O 1 3.378273 3.382625 -0.760898 -0.004352 + 100 O 1 3.386166 3.371167 -0.757333 0.014999 + 101 O 1 3.381898 3.356124 -0.738022 0.025774 + 102 O 1 3.383463 3.387425 -0.770888 -0.003962 + 103 O 1 3.390031 3.373589 -0.763619 0.016442 + 104 O 1 3.377080 3.375809 -0.752889 0.001270 + 105 O 1 3.370250 3.381438 -0.751689 -0.011188 + 106 O 1 3.386599 3.371648 -0.758246 0.014951 + 107 O 1 3.372872 3.383993 -0.756866 -0.011121 + 108 O 1 3.385456 3.383597 -0.769053 0.001859 + 109 O 1 3.376791 3.389567 -0.766358 -0.012775 + 110 O 1 3.383744 3.372541 -0.756285 0.011203 + 111 O 1 3.372384 3.373217 -0.745601 -0.000833 + 112 O 1 3.373929 3.390472 -0.764401 -0.016543 + 113 Co 3 9.513892 6.702129 0.783979 2.811764 + 114 Co 3 9.516599 6.708979 0.774421 2.807620 + 115 Co 3 9.505347 6.701674 0.792979 2.803674 + 116 Co 3 9.514284 6.704380 0.781336 2.809904 + 117 Co 3 9.505901 6.699508 0.794591 2.806393 + 118 Co 3 9.515552 6.711419 0.773029 2.804133 + 119 Co 3 9.523367 6.716277 0.760355 2.807090 + 120 Co 3 9.506613 6.708193 0.785195 2.798420 + 121 Co 3 9.520044 6.721092 0.758865 2.798952 + 122 Co 3 9.514064 6.707196 0.778740 2.806868 + 123 Co 3 9.518378 6.723170 0.758452 2.795208 + 124 Co 3 9.509105 6.703293 0.787603 2.805812 + 125 Co 3 9.521881 6.740951 0.737169 2.780930 + 126 Co 3 9.515489 6.712628 0.771883 2.802861 + 127 Co 3 9.512571 6.713903 0.773526 2.798667 + 128 Co 3 9.514034 6.724381 0.761585 2.789653 + 129 O 1 3.211699 3.180104 -0.391803 0.031594 + 130 O 1 3.284899 3.198168 -0.483067 0.086731 + 131 O 1 3.289542 3.209278 -0.498820 0.080264 + 132 O 1 3.273293 3.198332 -0.471625 0.074960 + 133 O 1 3.286728 3.221522 -0.508250 0.065205 + 134 O 1 3.293524 3.213361 -0.506886 0.080163 + 135 O 1 3.285424 3.197501 -0.482925 0.087923 + 136 O 1 3.291002 3.210080 -0.501082 0.080923 + 137 O 1 3.302805 3.228009 -0.530814 0.074796 + 138 O 1 3.290167 3.204028 -0.494195 0.086139 + 139 O 1 3.291107 3.212677 -0.503784 0.078430 + 140 O 1 3.283057 3.189229 -0.472286 0.093829 + 141 O 1 3.295240 3.214005 -0.509245 0.081234 + 142 O 1 3.309584 3.253271 -0.562855 0.056313 + 143 O 1 3.296512 3.226874 -0.523386 0.069638 + 144 O 1 3.297088 3.226972 -0.524060 0.070116 + 145 H 4 0.426899 0.432412 0.140688 -0.005513 + 146 H 4 0.433064 0.439513 0.127423 -0.006449 + 147 H 4 0.434839 0.439531 0.125629 -0.004692 + 148 H 4 0.432015 0.438313 0.129672 -0.006298 + 149 H 4 0.419189 0.426703 0.154108 -0.007514 + 150 H 4 0.426802 0.432195 0.141003 -0.005393 + 151 H 4 0.429626 0.435295 0.135079 -0.005669 + 152 H 4 0.426763 0.433630 0.139607 -0.006867 + 153 H 4 0.427666 0.433654 0.138680 -0.005987 + 154 H 4 0.418725 0.424215 0.157060 -0.005491 + 155 H 4 0.417900 0.423253 0.158847 -0.005353 + 156 H 4 0.432082 0.438814 0.129103 -0.006732 + 157 H 4 0.448427 0.452749 0.098823 -0.004322 + 158 H 4 0.430236 0.438360 0.131404 -0.008125 + 159 H 4 0.420023 0.431235 0.148742 -0.011213 + 160 H 4 0.430101 0.440860 0.129040 -0.010759 + 161 H 4 0.424914 0.423197 0.151889 0.001717 + 162 H 4 0.438546 0.431123 0.130331 0.007422 + 163 H 4 0.435433 0.431162 0.133405 0.004271 + 164 H 4 0.449521 0.443512 0.106967 0.006010 + 165 H 4 0.436958 0.429979 0.133063 0.006980 + 166 H 4 0.441875 0.435232 0.122893 0.006644 + 167 H 4 0.437637 0.432401 0.129963 0.005236 + 168 H 4 0.439754 0.433797 0.126449 0.005957 + 169 H 4 0.437104 0.425443 0.137453 0.011661 + 170 H 4 0.433397 0.427467 0.139135 0.005930 + 171 H 4 0.437634 0.432221 0.130145 0.005413 + 172 H 4 0.431405 0.429457 0.139137 0.001948 + 173 H 4 0.434245 0.429212 0.136543 0.005033 + 174 H 4 0.440217 0.431529 0.128254 0.008688 + 175 H 4 0.440486 0.433315 0.126199 0.007171 + 176 H 4 0.436213 0.430011 0.133776 0.006202 + 177 O 1 3.144012 3.141704 -0.285716 0.002308 + 178 H 4 0.431278 0.431259 0.137464 0.000019 + 179 H 4 0.428835 0.426965 0.144200 0.001870 + 180 O 1 3.180071 3.180286 -0.360358 -0.000215 + 181 H 4 0.424433 0.424490 0.151077 -0.000058 + 182 H 4 0.420643 0.420754 0.158603 -0.000111 + 183 O 1 3.275024 3.272908 -0.547932 0.002117 + 184 H 4 0.430537 0.430459 0.139004 0.000078 + 185 H 4 0.413914 0.411219 0.174867 0.002695 + 186 O 1 3.159501 3.156878 -0.316379 0.002623 + 187 H 4 0.438028 0.436595 0.125377 0.001432 + 188 H 4 0.445000 0.444905 0.110095 0.000095 + 189 O 1 3.151041 3.151041 -0.302082 0.000000 + 190 H 4 0.426857 0.426857 0.146285 0.000000 + 191 H 4 0.409513 0.409513 0.180973 -0.000000 + 192 O 1 3.151292 3.151291 -0.302583 0.000000 + 193 H 4 0.424719 0.424719 0.150563 0.000000 + 194 H 4 0.418838 0.418838 0.162325 -0.000000 + 195 O 1 3.158910 3.158910 -0.317819 0.000000 + 196 H 4 0.417804 0.417804 0.164393 -0.000000 + 197 H 4 0.423460 0.423460 0.153080 -0.000000 + 198 O 1 3.155517 3.155101 -0.310618 0.000416 + 199 H 4 0.429385 0.429207 0.141407 0.000178 + 200 H 4 0.436501 0.436378 0.127121 0.000123 + 201 O 1 3.137098 3.137107 -0.274205 -0.000009 + 202 H 4 0.424112 0.424115 0.151773 -0.000002 + 203 H 4 0.437607 0.437608 0.124785 -0.000001 + 204 O 1 3.171643 3.171528 -0.343171 0.000115 + 205 H 4 0.407340 0.407222 0.185438 0.000119 + 206 H 4 0.419019 0.419018 0.161963 0.000002 + 207 O 1 3.137384 3.137385 -0.274769 -0.000001 + 208 H 4 0.422331 0.422333 0.155336 -0.000002 + 209 H 4 0.409252 0.409253 0.181495 -0.000001 + 210 O 1 3.155063 3.155063 -0.310126 0.000000 + 211 H 4 0.416758 0.416758 0.166484 -0.000000 + 212 H 4 0.432609 0.432609 0.134782 -0.000000 + 213 O 1 3.194148 3.197495 -0.391644 -0.003347 + 214 H 4 0.419848 0.421554 0.158598 -0.001706 + 215 H 4 0.425028 0.425229 0.149743 -0.000201 + 216 O 1 3.165519 3.165519 -0.331037 -0.000000 + 217 H 4 0.428669 0.428669 0.142662 -0.000000 + 218 H 4 0.425206 0.425206 0.149588 0.000000 + 219 O 1 3.141612 3.141283 -0.282895 0.000329 + 220 H 4 0.429070 0.429017 0.141914 0.000053 + 221 H 4 0.429400 0.429324 0.141276 0.000076 + 222 O 1 3.163677 3.163677 -0.327354 -0.000000 + 223 H 4 0.425021 0.425021 0.149958 0.000000 + 224 H 4 0.407817 0.407817 0.184367 0.000000 + 225 O 1 3.154837 3.154837 -0.309673 0.000000 + 226 H 4 0.426441 0.426441 0.147118 0.000000 + 227 H 4 0.430219 0.430219 0.139562 -0.000000 + 228 O 1 3.155148 3.155110 -0.310258 0.000038 + 229 H 4 0.417120 0.417114 0.165766 0.000006 + 230 H 4 0.417585 0.417581 0.164834 0.000004 + 231 O 1 3.160843 3.160843 -0.321686 -0.000000 + 232 H 4 0.411684 0.411684 0.176632 -0.000000 + 233 H 4 0.420100 0.420100 0.159800 -0.000000 + 234 O 1 3.149155 3.149155 -0.298309 0.000000 + 235 H 4 0.444023 0.444023 0.111954 0.000000 + 236 H 4 0.408127 0.408128 0.183745 -0.000000 + 237 O 1 3.145583 3.145569 -0.291152 0.000015 + 238 H 4 0.426804 0.426803 0.146393 0.000001 + 239 H 4 0.419858 0.419859 0.160284 -0.000001 + 240 O 1 3.157945 3.157956 -0.315901 -0.000011 + 241 H 4 0.420618 0.420620 0.158762 -0.000001 + 242 H 4 0.415730 0.415729 0.168541 0.000000 + 243 O 1 3.145478 3.145383 -0.290861 0.000095 + 244 H 4 0.418462 0.418460 0.163078 0.000003 + 245 H 4 0.423792 0.423745 0.152463 0.000047 + 246 O 1 3.145831 3.145831 -0.291661 -0.000000 + 247 H 4 0.420541 0.420541 0.158918 0.000000 + 248 H 4 0.421126 0.421126 0.157747 0.000000 + 249 O 1 3.137272 3.137272 -0.274544 -0.000000 + 250 H 4 0.428924 0.428924 0.142151 -0.000000 + 251 H 4 0.424417 0.424417 0.151165 -0.000000 + 252 O 1 3.146108 3.146108 -0.292215 -0.000000 + 253 H 4 0.428630 0.428630 0.142740 -0.000000 + 254 H 4 0.431981 0.431981 0.136037 0.000000 + 255 O 1 3.181702 3.181702 -0.363405 0.000000 + 256 H 4 0.421617 0.421617 0.156766 0.000000 + 257 H 4 0.426291 0.426291 0.147417 -0.000000 + 258 O 1 3.131201 3.131201 -0.262402 -0.000000 + 259 H 4 0.425072 0.425071 0.149857 0.000000 + 260 H 4 0.425778 0.425778 0.148443 -0.000000 + 261 O 1 3.158966 3.158965 -0.317931 0.000001 + 262 H 4 0.426139 0.426139 0.147722 0.000000 + 263 H 4 0.408499 0.408499 0.183001 0.000000 + 264 O 1 3.136419 3.136419 -0.272838 -0.000000 + 265 H 4 0.423517 0.423517 0.152966 -0.000000 + 266 H 4 0.422393 0.422393 0.155214 -0.000000 + 267 O 1 3.129004 3.129005 -0.258009 -0.000001 + 268 H 4 0.428402 0.428403 0.143195 -0.000000 + 269 H 4 0.424935 0.424936 0.150129 -0.000000 + 270 O 1 3.169809 3.169809 -0.339618 -0.000000 + 271 H 4 0.423023 0.423023 0.153954 -0.000000 + 272 H 4 0.414586 0.414586 0.170827 -0.000000 + 273 O 1 3.148753 3.148753 -0.297505 -0.000000 + 274 H 4 0.420893 0.420893 0.158213 0.000000 + 275 H 4 0.420984 0.420984 0.158032 0.000000 + 276 O 1 3.161801 3.161799 -0.323599 0.000002 + 277 H 4 0.420257 0.420255 0.159487 0.000002 + 278 H 4 0.423542 0.423542 0.152915 0.000000 + 279 O 1 3.179877 3.179877 -0.359754 0.000000 + 280 H 4 0.411773 0.411773 0.176453 -0.000000 + 281 H 4 0.405875 0.405875 0.188249 0.000000 + 282 O 1 3.175183 3.175183 -0.350367 -0.000000 + 283 H 4 0.418191 0.418191 0.163619 0.000000 + 284 H 4 0.424173 0.424173 0.151655 -0.000000 + 285 O 1 3.150339 3.150338 -0.300677 0.000000 + 286 H 4 0.430557 0.430557 0.138885 0.000000 + 287 H 4 0.410080 0.410080 0.179840 0.000000 + 288 O 1 3.167461 3.167461 -0.334921 -0.000000 + 289 H 4 0.397760 0.397760 0.204480 -0.000000 + 290 H 4 0.418380 0.418380 0.163239 -0.000000 + 291 O 1 3.184997 3.184997 -0.369994 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519 O 1 6.000 3.577 3.577 0.000 -1.155 + 520 H 4 1.000 0.210 0.210 -0.000 0.579 + 521 H 4 1.000 0.207 0.207 0.000 0.587 + 522 O 1 6.000 3.594 3.593 0.001 -1.187 + 523 H 4 1.000 0.210 0.210 -0.000 0.581 + 524 H 4 1.000 0.202 0.202 -0.000 0.597 + 525 O 1 6.000 3.586 3.586 0.000 -1.172 + 526 H 4 1.000 0.207 0.207 0.000 0.586 + 527 H 4 1.000 0.207 0.207 0.000 0.586 + 528 O 1 6.000 3.591 3.591 -0.000 -1.182 + 529 H 4 1.000 0.203 0.203 -0.000 0.593 + 530 H 4 1.000 0.202 0.202 -0.000 0.596 + 531 O 1 6.000 3.570 3.569 0.002 -1.139 + 532 H 4 1.000 0.213 0.213 0.000 0.573 + 533 H 4 1.000 0.211 0.211 0.000 0.578 + + Total Charge 0.001 + !-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.733526044137761 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00847562 0.00086728 0.00901413 + 2 1 O 0.00122058 0.00879452 -0.02011716 + 3 1 O -0.00895121 0.00175947 -0.00647682 + 4 1 O 0.00528818 -0.01131485 -0.00231934 + 5 1 O -0.00264471 -0.00964516 -0.00856156 + 6 1 O 0.00037841 0.00287285 -0.00479174 + 7 1 O -0.00832032 0.01567347 0.00758356 + 8 1 O 0.01652405 0.01439744 0.01278974 + 9 1 O 0.01870579 -0.00657928 -0.00698567 + 10 1 O -0.00653254 0.01314199 0.01273207 + 11 1 O 0.00311261 -0.00116863 0.01723111 + 12 1 O -0.00778713 -0.00467436 -0.00674179 + 13 1 O 0.00675916 0.00303478 -0.01569687 + 14 1 O -0.00989656 -0.01789796 0.00233355 + 15 1 O -0.00955384 0.01921515 0.02044805 + 16 1 O 0.00693070 0.02483571 0.00679331 + 17 2 Co 0.00532636 -0.01097771 0.00456650 + 18 2 Co -0.00915727 0.02380854 -0.00235596 + 19 2 Co -0.00720352 -0.00464581 0.00763817 + 20 2 Co -0.01171083 0.00603594 0.02370519 + 21 2 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******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 6 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 441.98 356.41 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607335260E+05 -0.126607007193E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00461250 -12578.8826554593 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12601.1666394218 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00272553 -12640.8746657737 -6.20E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.21E+00 3.8 -12649.2552604399 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.21E+00 7.3 0.00233085 -12652.8022539704 -1.19E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.13E+00 3.8 -12655.6013616421 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.13E+00 7.4 0.00151290 -12657.6025850749 -4.80E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.11E+00 3.8 -12659.2757776233 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.11E+00 7.3 0.00090489 -12659.3451805662 -1.74E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.11E+00 3.8 -12659.9739386535 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.11E+00 7.4 0.00058071 -12659.9739992562 -6.29E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.12E+00 3.8 -12660.2497693446 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.12E+00 7.4 0.00041887 -12660.2508710344 -2.77E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.8 -12660.4124645934 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.4 0.00036084 -12660.4145511521 -1.64E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.13E+00 3.8 -12660.5315797395 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.13E+00 7.4 0.00027600 -12660.5317664083 -1.17E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.13E+00 3.8 -12660.6007805139 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.13E+00 7.3 0.00018697 -12660.6007879875 -6.90E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.14E+00 3.8 -12660.6352193496 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.14E+00 7.3 0.00015732 -12660.6354935767 -3.47E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.12E+00 3.7 -12660.6557397870 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.12E+00 7.3 0.00012239 -12660.6563831918 -2.09E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.13E+00 3.8 -12660.6703733412 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.13E+00 7.3 0.00009166 -12660.6705298441 -1.41E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.14E+00 3.8 -12660.6789411730 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.14E+00 7.3 0.00007580 -12660.6789715312 -8.44E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.13E+00 3.7 -12660.6841406813 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.13E+00 7.3 0.00006061 -12660.6841965986 -5.23E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.8 -12660.6876248351 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00004403 -12660.6876271173 -3.43E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.14E+00 3.7 -12660.6895398720 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.14E+00 7.3 0.00003523 -12660.6895459247 -1.92E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.8 -12660.6907190472 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00002862 -12660.6907214451 -1.18E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.12E+00 3.7 -12660.6914019108 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.12E+00 7.3 0.00002202 -12660.6914123661 -6.91E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.8 -12660.6918818296 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00001814 -12660.6918923079 -4.80E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.13E+00 3.8 -12660.6921836829 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.13E+00 7.3 0.00001429 -12660.6921869746 -2.95E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.8 -12660.6923797318 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.3 0.00001151 -12660.6923802925 -1.93E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.14E+00 3.8 -12660.6925163927 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.14E+00 7.3 0.00000902 -12660.6925173935 -1.37E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.6926000059 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00000730 -12660.6926000374 -8.26E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.14E+00 3.8 -12660.6926515635 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.14E+00 7.3 0.00000610 -12660.6926516832 -5.16E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.13E+00 3.8 -12660.6926860114 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000368799441 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.81533758288242 + Hartree energy: 5809.00922398224611 + Exchange-correlation energy: -1762.40919364638535 + Dispersion energy: -1.39000072197444 + + DFT+U energy: -0.63891125350135 + + Total energy: -12660.69268601143267 + + outer SCF iter = 1 RMS gradient = 0.61E-05 energy = -12660.6926860114 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.8 0.00000597 -12660.6926860854 -3.44E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.74E-01 3.6 -12660.6927049178 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.74E-01 7.1 0.00000525 -12660.6927050280 -1.89E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.88E-01 3.6 -12660.6927219230 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.88E-01 7.1 0.00000514 -12660.6927223407 -1.73E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.94E-01 3.6 -12660.6927400481 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.94E-01 7.1 0.00000442 -12660.6927401217 -1.78E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.71E-01 3.6 -12660.6927491087 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.71E-01 7.2 0.00000314 -12660.6927501130 -9.99E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.73E-01 3.6 -12660.6927552444 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.73E-01 7.1 0.00000221 -12660.6927552468 -5.13E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.74E-01 3.6 -12660.6927578460 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.74E-01 7.1 0.00000177 -12660.6927578469 -2.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.75E-01 3.6 -12660.6927595259 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.75E-01 7.1 0.00000153 -12660.6927595261 -1.68E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.82E-01 3.6 -12660.6927608972 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.82E-01 7.2 0.00000127 -12660.6927609081 -1.38E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.65E-01 3.6 -12660.6927616120 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.65E-01 7.1 0.00000093 -12660.6927616635 -7.55E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000368799441 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.81339083393868 + Hartree energy: 5809.01137966729493 + Exchange-correlation energy: -1762.40939403553602 + Dispersion energy: -1.39000072197444 + + DFT+U energy: -0.63899545249551 + + Total energy: -12660.69276166347481 + + outer SCF iter = 2 RMS gradient = 0.93E-06 energy = -12660.6927616635 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 179.8781406127 + Ideal and single determinant S**2 : 0.000000 94.507796 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.225974 3.301512 -0.527487 -0.075538 + 2 O 1 3.203167 3.284368 -0.487535 -0.081201 + 3 O 1 3.207636 3.298364 -0.506000 -0.090728 + 4 O 1 3.197774 3.282026 -0.479799 -0.084252 + 5 O 1 3.211126 3.289132 -0.500258 -0.078005 + 6 O 1 3.203238 3.308434 -0.511673 -0.105196 + 7 O 1 3.222167 3.305534 -0.527701 -0.083367 + 8 O 1 3.238444 3.302872 -0.541316 -0.064428 + 9 O 1 3.220071 3.302412 -0.522483 -0.082341 + 10 O 1 3.267158 3.328648 -0.595806 -0.061489 + 11 O 1 3.211297 3.287633 -0.498931 -0.076336 + 12 O 1 3.225057 3.298304 -0.523361 -0.073247 + 13 O 1 3.239230 3.296449 -0.535679 -0.057219 + 14 O 1 3.235105 3.301624 -0.536730 -0.066519 + 15 O 1 3.228372 3.299613 -0.527986 -0.071241 + 16 O 1 3.236942 3.300778 -0.537720 -0.063836 + 17 Co 2 6.702782 9.511488 0.785730 -2.808707 + 18 Co 2 6.700945 9.507652 0.791404 -2.806707 + 19 Co 2 6.690589 9.499232 0.810179 -2.808642 + 20 Co 2 6.726393 9.516678 0.756929 -2.790285 + 21 Co 2 6.719987 9.512896 0.767117 -2.792909 + 22 Co 2 6.725265 9.522210 0.752525 -2.796946 + 23 Co 2 6.711992 9.524947 0.763061 -2.812955 + 24 Co 2 6.703622 9.512156 0.784223 -2.808534 + 25 Co 2 6.707831 9.521832 0.770336 -2.814001 + 26 Co 2 6.700307 9.510104 0.789589 -2.809797 + 27 Co 2 6.688174 9.501712 0.810114 -2.813538 + 28 Co 2 6.722165 9.514113 0.763722 -2.791947 + 29 Co 2 6.717097 9.512950 0.769953 -2.795853 + 30 Co 2 6.727692 9.522864 0.749444 -2.795172 + 31 Co 2 6.706542 9.503971 0.789487 -2.797429 + 32 Co 2 6.729753 9.523314 0.746933 -2.793561 + 33 O 1 3.377662 3.390141 -0.767803 -0.012479 + 34 O 1 3.386699 3.365146 -0.751844 0.021553 + 35 O 1 3.377393 3.380965 -0.758358 -0.003572 + 36 O 1 3.365470 3.371538 -0.737009 -0.006068 + 37 O 1 3.378049 3.374238 -0.752286 0.003811 + 38 O 1 3.382150 3.378518 -0.760669 0.003632 + 39 O 1 3.365457 3.378561 -0.744018 -0.013104 + 40 O 1 3.368145 3.384038 -0.752183 -0.015893 + 41 O 1 3.381270 3.367953 -0.749223 0.013318 + 42 O 1 3.368063 3.391681 -0.759744 -0.023618 + 43 O 1 3.371667 3.372555 -0.744222 -0.000889 + 44 O 1 3.387307 3.365452 -0.752758 0.021855 + 45 O 1 3.391826 3.363521 -0.755348 0.028305 + 46 O 1 3.382222 3.370292 -0.752514 0.011930 + 47 O 1 3.373892 3.381540 -0.755432 -0.007648 + 48 O 1 3.387132 3.385362 -0.772493 0.001770 + 49 Co 3 9.519118 6.742703 0.738179 2.776415 + 50 Co 3 9.510040 6.735170 0.754790 2.774870 + 51 Co 3 9.519295 6.752000 0.728705 2.767294 + 52 Co 3 9.517365 6.746281 0.736355 2.771084 + 53 Co 3 9.514129 6.736306 0.749565 2.777823 + 54 Co 3 9.511716 6.738686 0.749597 2.773030 + 55 Co 3 9.510917 6.737914 0.751169 2.773004 + 56 Co 3 9.510228 6.732450 0.757322 2.777778 + 57 Co 3 9.512405 6.732176 0.755419 2.780228 + 58 Co 3 9.503413 6.726242 0.770344 2.777171 + 59 Co 3 9.509932 6.741932 0.748136 2.767999 + 60 Co 3 9.508895 6.731071 0.760034 2.777824 + 61 Co 3 9.510432 6.738752 0.750815 2.771680 + 62 Co 3 9.506834 6.729596 0.763570 2.777238 + 63 Co 3 9.518948 6.746034 0.735018 2.772914 + 64 Co 3 9.505057 6.739849 0.755094 2.765209 + 65 O 1 3.372766 3.384073 -0.756839 -0.011306 + 66 O 1 3.377307 3.372665 -0.749972 0.004642 + 67 O 1 3.385385 3.354202 -0.739587 0.031183 + 68 O 1 3.380421 3.379050 -0.759471 0.001371 + 69 O 1 3.379851 3.374097 -0.753948 0.005754 + 70 O 1 3.375720 3.382211 -0.757930 -0.006491 + 71 O 1 3.366010 3.372886 -0.738896 -0.006877 + 72 O 1 3.369631 3.366102 -0.735733 0.003528 + 73 O 1 3.370065 3.386509 -0.756575 -0.016444 + 74 O 1 3.376736 3.383597 -0.760333 -0.006861 + 75 O 1 3.365223 3.393853 -0.759077 -0.028630 + 76 O 1 3.372349 3.369430 -0.741779 0.002918 + 77 O 1 3.374704 3.372562 -0.747266 0.002142 + 78 O 1 3.372342 3.384961 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6.000 3.595 3.595 0.000 -1.190 + 520 H 4 1.000 0.207 0.207 0.000 0.585 + 521 H 4 1.000 0.198 0.198 0.000 0.604 + 522 O 1 6.000 3.571 3.569 0.002 -1.141 + 523 H 4 1.000 0.219 0.219 0.000 0.562 + 524 H 4 1.000 0.206 0.206 0.000 0.589 + 525 O 1 6.000 3.583 3.583 0.000 -1.165 + 526 H 4 1.000 0.210 0.210 0.000 0.580 + 527 H 4 1.000 0.212 0.212 0.000 0.576 + 528 O 1 6.000 3.584 3.584 0.000 -1.168 + 529 H 4 1.000 0.208 0.208 0.000 0.584 + 530 H 4 1.000 0.212 0.212 -0.000 0.577 + 531 O 1 6.000 3.571 3.567 0.004 -1.138 + 532 H 4 1.000 0.210 0.210 0.000 0.580 + 533 H 4 1.000 0.212 0.212 0.000 0.576 + + Total Charge 0.000 + !-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total 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-0.00169745 0.00657199 -0.00637320 + 381 1 O -0.00309039 -0.01138664 0.00706337 + 382 4 H 0.00772259 -0.00721143 -0.00920442 + 383 4 H -0.01062552 0.00608404 0.00290203 + 384 1 O 0.00255169 -0.02126888 -0.00031397 + 385 4 H 0.01126320 -0.00262823 0.00432288 + 386 4 H -0.01593742 0.02129589 -0.00614601 + 387 1 O -0.01900635 -0.00947982 -0.00651517 + 388 4 H 0.00536128 0.00791339 -0.00953257 + 389 4 H 0.00233506 -0.00174518 0.01368023 + 390 1 O -0.02877241 -0.02556004 0.01249228 + 391 4 H 0.00735272 -0.00691041 0.00852934 + 392 4 H 0.02893063 0.02061229 -0.01464951 + 393 1 O 0.01306590 -0.00751442 0.01508482 + 394 4 H 0.00220784 0.00863191 0.00207695 + 395 4 H -0.00881559 -0.00485808 -0.01419684 + 396 1 O 0.02457314 -0.00696902 -0.00163348 + 397 4 H -0.01228932 -0.00150114 0.00686405 + 398 4 H -0.01082291 0.00784284 0.00015002 + 399 1 O 0.00469773 -0.01367518 0.00369898 + 400 4 H 0.00657447 0.00975817 -0.01353295 + 401 4 H -0.00685567 0.01437189 0.00256038 + 402 1 O 0.01143388 -0.01239107 -0.01268278 + 403 4 H 0.01195534 0.01144542 -0.00611161 + 404 4 H -0.01603301 0.00268320 0.01267160 + 405 1 O 0.02783455 -0.00057770 -0.03063312 + 406 4 H -0.00686338 0.00703218 0.00709647 + 407 4 H -0.02252039 -0.00879390 0.02053800 + 408 1 O -0.00201803 -0.02791635 0.00928374 + 409 4 H 0.00570838 -0.00022437 0.01092911 + 410 4 H -0.00161807 0.03217345 -0.01490541 + 411 1 O 0.00166281 -0.00460173 -0.00420764 + 412 4 H -0.01226702 0.00436590 0.00879988 + 413 4 H 0.00622067 -0.00098724 0.00103434 + 414 1 O -0.03077534 0.00188381 0.02471752 + 415 4 H 0.01392874 -0.04079125 -0.01149087 + 416 4 H 0.00631335 0.03574561 -0.00927740 + 417 1 O 0.01687215 -0.00772213 0.00383345 + 418 4 H -0.02042966 -0.00027613 0.00139941 + 419 4 H -0.00291488 0.01021755 -0.00736490 + 420 1 O -0.00049453 -0.02369531 0.02819941 + 421 4 H 0.01105011 0.00468680 -0.00246704 + 422 4 H -0.00838708 0.02057146 -0.01100871 + 423 1 O 0.00237723 0.01644085 -0.01169730 + 424 4 H -0.00431519 -0.01725062 0.00197591 + 425 4 H -0.00165093 -0.00511667 0.00374909 + 426 1 O -0.01332720 0.02880637 0.00159973 + 427 4 H 0.00479885 -0.01475975 -0.00987722 + 428 4 H -0.00482911 -0.00055529 -0.00356871 + 429 1 O -0.00245562 0.04612389 0.02663599 + 430 4 H 0.00049337 -0.00147230 -0.01707366 + 431 4 H -0.00082076 -0.03766670 -0.01103900 + 432 1 O 0.00457716 -0.00725728 -0.01733060 + 433 4 H -0.01633796 -0.00146926 0.01253615 + 434 4 H 0.01431511 0.01088636 -0.00326723 + 435 1 O 0.00365080 0.00379935 -0.02235391 + 436 4 H -0.00317417 0.00771988 0.00629317 + 437 4 H 0.00602068 0.00158843 0.02497480 + 438 1 O 0.02649142 -0.00042563 0.01974100 + 439 4 H -0.02388250 -0.01221655 -0.02529457 + 440 4 H -0.00046291 0.00710259 0.00136478 + 441 1 O 0.00360852 0.00630426 0.00583971 + 442 4 H -0.01938918 -0.00223827 -0.01163736 + 443 4 H 0.01114505 0.00291644 -0.00848720 + 444 1 O 0.00116877 0.02074015 0.00576556 + 445 4 H -0.00202461 -0.01557806 0.00787109 + 446 4 H 0.00080219 -0.00461920 -0.01634560 + 447 1 O 0.01692263 0.01503179 -0.01283880 + 448 4 H -0.01475686 -0.01115695 0.01224508 + 449 4 H -0.01021858 -0.00057699 0.00480816 + 450 1 O 0.01789371 -0.01307993 0.00146707 + 451 4 H -0.00924590 0.00955641 0.01054361 + 452 4 H -0.00498876 0.00204523 -0.00983414 + 453 1 O -0.00150028 0.00829142 -0.01377490 + 454 4 H 0.01111427 -0.01291746 0.00883854 + 455 4 H -0.01373402 0.00485411 -0.00153842 + 456 1 O -0.02840415 -0.02234096 0.01063333 + 457 4 H 0.00668603 0.01028616 -0.02016107 + 458 4 H 0.01978770 0.01421419 0.00669177 + 459 1 O 0.03856496 -0.03988533 -0.02642458 + 460 4 H -0.02270700 0.02490297 0.01173739 + 461 4 H -0.01495811 0.01552439 0.00515401 + 462 1 O -0.01230578 -0.01601418 -0.00470040 + 463 4 H -0.00132538 0.00986917 -0.00174814 + 464 4 H 0.00801961 0.00355714 0.00881639 + 465 1 O -0.01383344 -0.00250808 0.00868183 + 466 4 H 0.00482760 -0.00207703 0.00058793 + 467 4 H 0.00237151 0.00455415 -0.00558282 + 468 1 O -0.03162974 0.04677715 0.00871834 + 469 4 H -0.00649028 -0.01520697 -0.00454502 + 470 4 H 0.03609466 -0.02511470 -0.00472043 + 471 1 O 0.02754264 0.00907365 0.03210921 + 472 4 H -0.01407737 -0.00421288 -0.01813015 + 473 4 H -0.01348241 0.00358226 -0.00414136 + 474 1 O 0.01274992 0.02106183 0.00328855 + 475 4 H -0.00188890 -0.01258825 0.01702815 + 476 4 H -0.01643850 0.00007392 -0.01262640 + 477 1 O 0.00193238 0.02275182 -0.00864340 + 478 4 H -0.00025808 -0.00304384 0.00988554 + 479 4 H -0.00780968 -0.02112673 -0.00182714 + 480 1 O 0.00103620 0.00105248 0.02471844 + 481 4 H -0.00435937 0.02506833 -0.02052098 + 482 4 H -0.00079702 -0.03241725 -0.00942155 + 483 1 O 0.00824450 0.04837245 -0.01598792 + 484 4 H -0.00469338 -0.02099246 0.01732241 + 485 4 H -0.00163353 -0.02365036 -0.00276573 + 486 1 O -0.01135608 0.00259786 -0.00029258 + 487 4 H -0.00742079 0.00395056 -0.00107614 + 488 4 H 0.01140510 -0.00104300 0.00377936 + 489 1 O 0.03643883 -0.00269462 -0.00816336 + 490 4 H -0.03601995 0.00673416 0.01017430 + 491 4 H -0.00299050 -0.00166921 -0.00204906 + 492 1 O 0.02037051 0.01936796 -0.00554696 + 493 4 H 0.00622366 -0.00721154 0.00302928 + 494 4 H -0.01760416 -0.00963507 0.01301415 + 495 1 O 0.00148858 0.01758951 -0.02923578 + 496 4 H 0.00405394 0.00421572 0.01797884 + 497 4 H -0.00484564 -0.02156392 0.01216373 + 498 1 O 0.01935284 0.00235231 0.01063169 + 499 4 H -0.02264737 -0.00336708 -0.01140116 + 500 4 H -0.00356640 0.00012987 -0.00031524 + 501 1 O 0.00887022 0.00818677 0.00964778 + 502 4 H -0.00364078 -0.00258345 0.00064431 + 503 4 H -0.01087093 -0.00999310 -0.00979805 + 504 1 O 0.01088365 0.00101618 -0.00936299 + 505 4 H 0.00222500 -0.00401992 -0.00783626 + 506 4 H -0.01542896 -0.00354186 0.01857694 + 507 1 O 0.01722467 0.01757752 0.00184368 + 508 4 H -0.00014408 -0.01414660 0.00338955 + 509 4 H -0.01011276 -0.00497813 -0.00052846 + 510 1 O -0.01994704 -0.01670978 -0.02121874 + 511 4 H 0.00851438 -0.00130893 -0.00073716 + 512 4 H 0.01381777 0.01874570 0.02086219 + 513 1 O -0.02623242 -0.01090024 -0.00003919 + 514 4 H 0.01354001 0.01726486 0.00559836 + 515 4 H 0.00679124 -0.00268180 -0.00114607 + 516 1 O 0.02917401 0.00348193 0.02794309 + 517 4 H -0.02302769 0.01391783 -0.01969252 + 518 4 H -0.00620566 -0.00931462 -0.00906932 + 519 1 O -0.02406460 -0.00642350 -0.00836440 + 520 4 H 0.01557530 -0.01442286 0.01798096 + 521 4 H 0.01276373 0.02423844 -0.01484467 + 522 1 O -0.01270333 -0.02337834 0.01953799 + 523 4 H 0.00216783 -0.00019825 -0.00949333 + 524 4 H 0.00977484 0.00686566 -0.00298713 + 525 1 O 0.02123057 -0.03771206 -0.02107422 + 526 4 H -0.00934015 0.01612538 0.04072982 + 527 4 H -0.01774837 0.01673749 -0.01496182 + 528 1 O -0.02589195 -0.02119472 -0.00171708 + 529 4 H 0.00369633 0.00308583 0.00782163 + 530 4 H 0.02291500 0.01355266 -0.00885498 + 531 1 O 0.00521059 -0.02749776 -0.03282989 + 532 4 H 0.00115769 0.00009138 0.01903577 + 533 4 H 0.00013381 0.01829286 0.00978939 + SUM OF ATOMIC FORCES 0.00578349 0.00669320 -0.00309633 0.00937203 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 7 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 399.54 363.60 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606927621E+05 -0.126606993931E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.0 0.00409055 -12581.0700256558 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12598.8948165325 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00228365 -12634.6149650540 -5.35E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.42E+00 3.8 -12649.3465750607 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.42E+00 7.3 0.00261507 -12650.3305466472 -1.57E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.16E+00 3.8 -12639.0720436474 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.16E+00 7.3 0.00161606 -12654.2311389296 -3.90E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.14E+00 3.8 -12656.5301712794 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.14E+00 7.3 0.00090394 -12656.5066281412 -2.28E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.28E+00 3.7 -12657.7552386685 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.28E+00 7.3 0.00063670 -12658.1781535643 -1.67E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.22E+00 3.8 -12658.7627335169 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.22E+00 7.3 0.00049707 -12658.8651113805 -6.87E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.37E+00 3.7 -12659.3779400913 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.37E+00 7.3 0.00048347 -12659.4324406566 -5.67E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.21E+00 3.7 -12659.5648294185 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.21E+00 7.4 0.00034479 -12659.7292602109 -2.97E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.85E+00 3.7 -12660.0567703289 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.85E+00 7.3 0.00092103 -12659.1176847631 6.12E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.20E+00 3.7 -12647.3100044320 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.20E+00 7.3 0.00050529 -12660.1679237121 -1.05E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.98E-01 3.7 -12660.1674427032 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.98E-01 7.3 0.00045870 -12660.2540006844 -8.61E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.10E+00 3.7 -12660.4104702568 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.10E+00 7.3 0.00016343 -12660.4110853143 -1.57E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.24E+00 3.7 -12660.4423089703 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.24E+00 7.3 0.00012828 -12660.4567127224 -4.56E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.31E+00 3.7 -12660.4910411516 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.31E+00 7.3 0.00014472 -12660.4928793224 -3.62E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.28E+00 3.8 -12660.5339918134 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.28E+00 7.3 0.00014832 -12660.5348795932 -4.20E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.25E+00 3.8 -12660.5724137317 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.25E+00 7.3 0.00012973 -12660.5726144501 -3.77E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.31E+00 3.8 -12660.6088408223 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.31E+00 7.3 0.00011878 -12660.6097751343 -3.72E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.20E+00 3.7 -12660.6231051846 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.20E+00 7.3 0.00009521 -12660.6289704525 -1.92E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.22E+00 3.7 -12660.6430350949 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.22E+00 7.3 0.00007628 -12660.6431980499 -1.42E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.31E+00 3.7 -12660.6550458395 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.31E+00 7.3 0.00007584 -12660.6559576468 -1.28E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.25E+00 3.8 -12660.6653478774 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.25E+00 7.3 0.00006554 -12660.6657754945 -9.82E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.19E+00 3.8 -12660.6710266807 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.19E+00 7.3 0.00004119 -12660.6716452602 -5.87E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.28E+00 3.8 -12660.6746765681 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.28E+00 7.3 0.00003925 -12660.6750436952 -3.40E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.28E+00 3.7 -12660.6781487107 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.28E+00 7.3 0.00003906 -12660.6781488712 -3.11E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.28E+00 3.7 -12660.6812023578 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000398249688 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.06718921097308 + Hartree energy: 5808.74360072332638 + Exchange-correlation energy: -1762.40235752231092 + Dispersion energy: -1.38671849969184 + + DFT+U energy: -0.62377460990372 + + Total energy: -12660.68120235780589 + + outer SCF iter = 1 RMS gradient = 0.39E-04 energy = -12660.6812023578 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00008361 -12660.6812034395 -3.05E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.11E+00 3.6 -12660.6863893831 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.11E+00 7.2 0.00008981 -12660.6868880483 -5.68E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.72E-01 3.6 -12660.6896295644 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.72E-01 7.1 0.00006090 -12660.6910370423 -4.15E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.64E-01 3.6 -12660.6927194946 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.64E-01 7.1 0.00003878 -12660.6927436370 -1.71E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.62E-01 3.6 -12660.6934132180 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.62E-01 7.1 0.00002457 -12660.6934138902 -6.70E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.65E-01 3.7 -12660.6936929640 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.65E-01 7.1 0.00001552 -12660.6936933404 -2.79E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.70E-01 3.6 -12660.6938126311 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.70E-01 7.1 0.00001121 -12660.6938132168 -1.20E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.73E-01 3.6 -12660.6938788015 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.73E-01 7.1 0.00000769 -12660.6938789605 -6.57E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.63E-01 3.6 -12660.6939050940 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.63E-01 7.1 0.00000476 -12660.6939057473 -2.68E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.67E-01 3.6 -12660.6939165907 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.67E-01 7.1 0.00000336 -12660.6939166288 -1.09E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.75E-01 3.6 -12660.6939226136 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.75E-01 7.1 0.00000263 -12660.6939226797 -6.05E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.75E-01 3.6 -12660.6939263945 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.75E-01 7.1 0.00000190 -12660.6939263945 -3.71E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.64E-01 3.6 -12660.6939279849 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.64E-01 7.1 0.00000126 -12660.6939280393 -1.64E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.72E-01 3.6 -12660.6939288502 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.72E-01 7.1 0.00000096 -12660.6939288610 -8.22E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000018 -0.0000000018 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000019 + Total charge density g-space grids: -0.0000000019 + + Overlap energy of the core charge distribution: 0.00000398249688 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.69765130372434 + Hartree energy: 5809.04757398474612 + Exchange-correlation energy: -1762.34790448266403 + Dispersion energy: -1.38671849969184 + + DFT+U energy: -0.62538950694169 + + Total energy: -12660.69392886103014 + + outer SCF iter = 2 RMS gradient = 0.96E-06 energy = -12660.6939288610 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 180.0274716311 + Ideal and single determinant S**2 : 0.000000 94.551869 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.217481 3.304295 -0.521777 -0.086814 + 2 O 1 3.234325 3.315924 -0.550250 -0.081599 + 3 O 1 3.216961 3.299777 -0.516738 -0.082817 + 4 O 1 3.203933 3.277216 -0.481148 -0.073283 + 5 O 1 3.200646 3.273846 -0.474492 -0.073200 + 6 O 1 3.196430 3.307295 -0.503725 -0.110865 + 7 O 1 3.226713 3.304656 -0.531370 -0.077943 + 8 O 1 3.224834 3.301755 -0.526589 -0.076922 + 9 O 1 3.226141 3.298574 -0.524714 -0.072433 + 10 O 1 3.215970 3.286287 -0.502256 -0.070317 + 11 O 1 3.225904 3.302072 -0.527976 -0.076169 + 12 O 1 3.227467 3.293287 -0.520754 -0.065820 + 13 O 1 3.256615 3.305907 -0.562522 -0.049291 + 14 O 1 3.206345 3.297074 -0.503420 -0.090729 + 15 O 1 3.221039 3.286954 -0.507994 -0.065915 + 16 O 1 3.249818 3.309920 -0.559738 -0.060103 + 17 Co 2 6.721232 9.515084 0.763684 -2.793852 + 18 Co 2 6.708228 9.504197 0.787575 -2.795969 + 19 Co 2 6.714247 9.508987 0.776766 -2.794739 + 20 Co 2 6.692821 9.500532 0.806647 -2.807711 + 21 Co 2 6.731560 9.519047 0.749393 -2.787487 + 22 Co 2 6.706955 9.515860 0.777185 -2.808905 + 23 Co 2 6.712456 9.525237 0.762307 -2.812781 + 24 Co 2 6.691727 9.499162 0.809111 -2.807435 + 25 Co 2 6.730598 9.529620 0.739782 -2.799023 + 26 Co 2 6.700120 9.513243 0.786637 -2.813123 + 27 Co 2 6.681636 9.505703 0.812661 -2.824067 + 28 Co 2 6.717086 9.516314 0.766599 -2.799228 + 29 Co 2 6.702524 9.507949 0.789526 -2.805425 + 30 Co 2 6.726282 9.516997 0.756721 -2.790714 + 31 Co 2 6.692508 9.506968 0.800524 -2.814460 + 32 Co 2 6.717366 9.510150 0.772484 -2.792784 + 33 O 1 3.387100 3.374729 -0.761830 0.012371 + 34 O 1 3.392620 3.377932 -0.770552 0.014687 + 35 O 1 3.379930 3.388833 -0.768763 -0.008902 + 36 O 1 3.374300 3.386117 -0.760417 -0.011817 + 37 O 1 3.363989 3.386192 -0.750181 -0.022202 + 38 O 1 3.386722 3.356978 -0.743700 0.029743 + 39 O 1 3.369347 3.379532 -0.748879 -0.010185 + 40 O 1 3.374369 3.379251 -0.753620 -0.004881 + 41 O 1 3.366391 3.391849 -0.758239 -0.025458 + 42 O 1 3.377326 3.372952 -0.750278 0.004375 + 43 O 1 3.366919 3.387825 -0.754744 -0.020906 + 44 O 1 3.381612 3.377515 -0.759127 0.004097 + 45 O 1 3.378480 3.375068 -0.753548 0.003412 + 46 O 1 3.374214 3.392414 -0.766629 -0.018200 + 47 O 1 3.383584 3.371218 -0.754801 0.012366 + 48 O 1 3.386002 3.379522 -0.765524 0.006480 + 49 Co 3 9.513130 6.737467 0.749403 2.775663 + 50 Co 3 9.507098 6.731542 0.761360 2.775555 + 51 Co 3 9.513089 6.738089 0.748822 2.775001 + 52 Co 3 9.511940 6.727981 0.760078 2.783959 + 53 Co 3 9.512523 6.732889 0.754588 2.779634 + 54 Co 3 9.507679 6.726800 0.765521 2.780880 + 55 Co 3 9.512661 6.733524 0.753814 2.779137 + 56 Co 3 9.511060 6.742771 0.746169 2.768289 + 57 Co 3 9.515127 6.748927 0.735947 2.766200 + 58 Co 3 9.513424 6.733023 0.753553 2.780401 + 59 Co 3 9.510203 6.740067 0.749730 2.770136 + 60 Co 3 9.510722 6.735987 0.753291 2.774735 + 61 Co 3 9.513514 6.739537 0.746949 2.773976 + 62 Co 3 9.507012 6.732095 0.760893 2.774918 + 63 Co 3 9.511516 6.746575 0.741909 2.764941 + 64 Co 3 9.506278 6.728097 0.765625 2.778181 + 65 O 1 3.375045 3.371942 -0.746987 0.003103 + 66 O 1 3.382738 3.364581 -0.747319 0.018158 + 67 O 1 3.386859 3.362009 -0.748868 0.024850 + 68 O 1 3.379519 3.381017 -0.760536 -0.001499 + 69 O 1 3.375238 3.365405 -0.740643 0.009833 + 70 O 1 3.371167 3.381804 -0.752971 -0.010637 + 71 O 1 3.382083 3.369904 -0.751987 0.012179 + 72 O 1 3.393357 3.361532 -0.754889 0.031825 + 73 O 1 3.387820 3.377398 -0.765218 0.010422 + 74 O 1 3.371497 3.374534 -0.746031 -0.003036 + 75 O 1 3.381370 3.376016 -0.757386 0.005354 + 76 O 1 3.377983 3.388673 -0.766656 -0.010691 + 77 O 1 3.367567 3.387036 -0.754603 -0.019470 + 78 O 1 3.393121 3.378664 -0.771785 0.014458 + 79 O 1 3.382197 3.387483 -0.769681 -0.005286 + 80 O 1 3.366771 3.380973 -0.747743 -0.014202 + 81 Co 2 6.746308 9.514844 0.738848 -2.768535 + 82 Co 2 6.724504 9.511147 0.764349 -2.786642 + 83 Co 2 6.742114 9.512921 0.744965 -2.770807 + 84 Co 2 6.726794 9.510750 0.762455 -2.783956 + 85 Co 2 6.733298 9.511495 0.755206 -2.778197 + 86 Co 2 6.732693 9.512903 0.754404 -2.780210 + 87 Co 2 6.732528 9.513061 0.754411 -2.780532 + 88 Co 2 6.745668 9.525271 0.729060 -2.779603 + 89 Co 2 6.725209 9.510033 0.764758 -2.784823 + 90 Co 2 6.731407 9.506491 0.762102 -2.775084 + 91 Co 2 6.735804 9.506191 0.758005 -2.770387 + 92 Co 2 6.732065 9.510650 0.757285 -2.778584 + 93 Co 2 6.732006 9.501333 0.766661 -2.769327 + 94 Co 2 6.740736 9.519793 0.739471 -2.779057 + 95 Co 2 6.733006 9.514587 0.752407 -2.781581 + 96 Co 2 6.732247 9.508878 0.758875 -2.776632 + 97 O 1 3.388658 3.370251 -0.758908 0.018407 + 98 O 1 3.378738 3.371453 -0.750191 0.007286 + 99 O 1 3.369976 3.390366 -0.760341 -0.020390 + 100 O 1 3.374927 3.381329 -0.756256 -0.006402 + 101 O 1 3.383283 3.369081 -0.752363 0.014202 + 102 O 1 3.369775 3.386085 -0.755860 -0.016310 + 103 O 1 3.381996 3.378017 -0.760014 0.003979 + 104 O 1 3.378995 3.383802 -0.762798 -0.004807 + 105 O 1 3.377276 3.381333 -0.758610 -0.004057 + 106 O 1 3.386676 3.372631 -0.759308 0.014045 + 107 O 1 3.375109 3.385006 -0.760115 -0.009897 + 108 O 1 3.379234 3.374047 -0.753282 0.005187 + 109 O 1 3.374183 3.377614 -0.751796 -0.003431 + 110 O 1 3.372512 3.377728 -0.750239 -0.005216 + 111 O 1 3.401414 3.356662 -0.758076 0.044752 + 112 O 1 3.376290 3.380395 -0.756684 -0.004105 + 113 Co 3 9.522712 6.740891 0.736397 2.781820 + 114 Co 3 9.516857 6.715644 0.767499 2.801213 + 115 Co 3 9.515126 6.705813 0.779062 2.809313 + 116 Co 3 9.518488 6.729957 0.751554 2.788531 + 117 Co 3 9.511522 6.707486 0.780991 2.804036 + 118 Co 3 9.515472 6.713542 0.770986 2.801931 + 119 Co 3 9.513364 6.706623 0.780013 2.806742 + 120 Co 3 9.517962 6.725020 0.757018 2.792942 + 121 Co 3 9.516819 6.720452 0.762729 2.796367 + 122 Co 3 9.511173 6.709625 0.779202 2.801547 + 123 Co 3 9.523964 6.724266 0.751769 2.799698 + 124 Co 3 9.511463 6.705957 0.782580 2.805506 + 125 Co 3 9.501638 6.698966 0.799397 2.802672 + 126 Co 3 9.506270 6.703088 0.790642 2.803182 + 127 Co 3 9.510583 6.710392 0.779024 2.800191 + 128 Co 3 9.509390 6.708129 0.782481 2.801261 + 129 O 1 3.310671 3.267037 -0.577708 0.043634 + 130 O 1 3.290276 3.214211 -0.504486 0.076065 + 131 O 1 3.282084 3.197940 -0.480024 0.084145 + 132 O 1 3.307417 3.215562 -0.522979 0.091856 + 133 O 1 3.323823 3.241790 -0.565613 0.082033 + 134 O 1 3.287863 3.188358 -0.476221 0.099505 + 135 O 1 3.290981 3.187461 -0.478442 0.103520 + 136 O 1 3.308386 3.244775 -0.553161 0.063611 + 137 O 1 3.290517 3.214974 -0.505491 0.075543 + 138 O 1 3.297995 3.220385 -0.518380 0.077610 + 139 O 1 3.283647 3.223334 -0.506982 0.060313 + 140 O 1 3.300346 3.221473 -0.521819 0.078872 + 141 O 1 3.294919 3.227557 -0.522476 0.067362 + 142 O 1 3.292808 3.194802 -0.487610 0.098006 + 143 O 1 3.294849 3.218541 -0.513390 0.076307 + 144 O 1 3.287277 3.213465 -0.500743 0.073812 + 145 H 4 0.433420 0.442451 0.124129 -0.009031 + 146 H 4 0.434446 0.440991 0.124563 -0.006544 + 147 H 4 0.421365 0.426520 0.152115 -0.005155 + 148 H 4 0.426326 0.436576 0.137098 -0.010250 + 149 H 4 0.425907 0.435890 0.138202 -0.009983 + 150 H 4 0.426927 0.433232 0.139840 -0.006305 + 151 H 4 0.420024 0.426035 0.153942 -0.006011 + 152 H 4 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-0.00285381 -0.00790549 + 435 1 O 0.00903075 0.01281374 0.02331339 + 436 4 H -0.01104415 -0.01328401 0.01083755 + 437 4 H 0.00158281 0.01219702 -0.01708027 + 438 1 O 0.00996601 -0.00181603 0.01530794 + 439 4 H -0.00531949 -0.00665317 -0.02522696 + 440 4 H -0.00088740 0.00388272 0.01323744 + 441 1 O -0.01036053 0.01506718 -0.00334059 + 442 4 H -0.00278843 -0.00489261 -0.00826829 + 443 4 H 0.00979306 -0.00683771 0.00114221 + 444 1 O 0.03657814 0.00714203 0.02145425 + 445 4 H -0.01677890 -0.01501262 -0.01030553 + 446 4 H -0.01690101 0.00735855 -0.01191557 + 447 1 O -0.01422397 -0.03297099 0.03349823 + 448 4 H 0.02177999 0.03285204 -0.04124130 + 449 4 H -0.00291735 -0.00014207 0.01050362 + 450 1 O -0.00662842 0.01831987 0.01479376 + 451 4 H -0.00356384 -0.00291130 -0.01305954 + 452 4 H 0.01291427 -0.01145626 -0.00389012 + 453 1 O -0.00287533 0.02782414 -0.02693984 + 454 4 H 0.00956149 -0.02489376 0.01563093 + 455 4 H -0.00813052 -0.00292950 0.01253741 + 456 1 O -0.00602527 -0.01112199 -0.00176626 + 457 4 H -0.00617105 -0.00160920 -0.00450750 + 458 4 H 0.01668960 0.00607359 0.00031151 + 459 1 O 0.00847824 0.01275793 -0.00291126 + 460 4 H 0.00996346 -0.00679504 -0.01069228 + 461 4 H -0.00907527 -0.00806615 0.01022969 + 462 1 O 0.02519149 0.01080224 0.00520729 + 463 4 H 0.00052795 0.00813468 0.00895750 + 464 4 H -0.02053885 -0.01233172 -0.00804733 + 465 1 O -0.02113188 -0.01466786 -0.00182978 + 466 4 H 0.01235721 0.01167800 0.00365610 + 467 4 H 0.00907124 0.00209182 -0.00221354 + 468 1 O 0.03145445 -0.00011682 -0.01995593 + 469 4 H -0.00683221 0.00865877 0.00912925 + 470 4 H -0.02217744 -0.00247353 0.01023503 + 471 1 O -0.03328092 0.02363579 -0.01817679 + 472 4 H 0.00865148 -0.00909731 0.00021706 + 473 4 H 0.02197256 -0.00537082 0.00896145 + 474 1 O -0.00081846 -0.01612411 0.02775711 + 475 4 H -0.00928902 0.00435995 -0.00203582 + 476 4 H 0.01636794 0.02103576 -0.01770489 + 477 1 O 0.00043296 -0.01034568 -0.00118711 + 478 4 H 0.00434765 0.00574847 -0.00666529 + 479 4 H -0.00736002 0.00921835 0.00533554 + 480 1 O 0.01502183 -0.01437509 0.00150599 + 481 4 H -0.00948962 -0.00239276 -0.00739217 + 482 4 H -0.00278807 0.00822270 0.00607559 + 483 1 O 0.02799317 0.03495977 0.02499542 + 484 4 H -0.00395346 -0.00136530 -0.01084708 + 485 4 H -0.01478003 -0.03121163 -0.00821302 + 486 1 O 0.01003437 -0.00347833 -0.01756984 + 487 4 H -0.00684584 -0.00607489 -0.00875809 + 488 4 H -0.00005728 0.00929197 0.01816862 + 489 1 O 0.00559580 -0.06805212 -0.00163974 + 490 4 H -0.01740069 0.00674438 0.00376183 + 491 4 H 0.01089791 0.05306089 -0.00800973 + 492 1 O -0.00725167 0.02329305 0.00625297 + 493 4 H 0.00153140 -0.00748017 0.00066456 + 494 4 H -0.00719530 -0.00936331 0.00047969 + 495 1 O 0.00592476 0.01403323 0.00399786 + 496 4 H -0.01351509 0.02044088 -0.01760848 + 497 4 H 0.00618143 -0.03543184 0.01793250 + 498 1 O -0.00093571 -0.00642068 0.00960311 + 499 4 H 0.00147424 0.00295984 0.00650132 + 500 4 H 0.00243966 0.00159498 -0.01669472 + 501 1 O 0.02934070 0.02554191 -0.00698058 + 502 4 H -0.00199658 -0.01293391 0.03553976 + 503 4 H -0.01704868 -0.01128178 -0.03456682 + 504 1 O 0.00483943 -0.00753260 0.00492656 + 505 4 H -0.01415454 -0.00787353 -0.00908110 + 506 4 H 0.01107066 0.01031358 -0.00501390 + 507 1 O 0.00180562 -0.01850639 -0.00197233 + 508 4 H 0.01577960 0.03196488 -0.00573632 + 509 4 H -0.02117936 -0.00757829 0.01050690 + 510 1 O 0.01850228 0.02608977 -0.02213903 + 511 4 H -0.00242532 -0.01892879 0.01071872 + 512 4 H -0.01540998 -0.00088156 0.01393705 + 513 1 O -0.05478038 -0.00706033 -0.00024713 + 514 4 H 0.00751996 0.01116176 -0.00529443 + 515 4 H 0.03501460 -0.00697072 -0.00128029 + 516 1 O -0.00359604 -0.00337707 -0.00179727 + 517 4 H 0.01068494 0.00015788 0.00057601 + 518 4 H -0.00274142 0.00238314 0.00085548 + 519 1 O -0.01587033 0.00345205 -0.01467094 + 520 4 H 0.00541842 0.01518843 -0.00309227 + 521 4 H 0.00631599 -0.01584644 0.01711727 + 522 1 O -0.00651439 0.02237742 0.00716252 + 523 4 H 0.00807436 0.00288169 -0.01005574 + 524 4 H 0.00052033 -0.02567663 0.00225067 + 525 1 O -0.00316818 -0.01765928 -0.03396185 + 526 4 H -0.00303465 0.01057096 0.02671485 + 527 4 H 0.00412466 -0.00225830 0.00372472 + 528 1 O -0.03894355 -0.03619018 0.00815528 + 529 4 H 0.00444809 0.00635917 0.00483564 + 530 4 H 0.02949287 0.02095271 -0.01544368 + 531 1 O -0.02616537 0.03827225 0.01794566 + 532 4 H 0.00259293 -0.01178251 -0.01847123 + 533 4 H 0.02573845 -0.02348664 0.00116328 + SUM OF ATOMIC FORCES -0.00039849 -0.00057281 -0.00025500 0.00074292 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 8 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 441.22 374.69 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606939294E+05 -0.126606986125E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00448686 -12571.6846734519 -1.26E+04 + 2 OT LS 0.32E+00 3.7 -12592.9277389109 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00270432 -12633.9603368295 -6.23E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.28E+00 3.7 -12648.9019111124 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.28E+00 7.3 0.00261677 -12649.2716395528 -1.53E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.14E+00 3.7 -12649.6004027242 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.14E+00 7.3 0.00171326 -12655.8460546495 -6.57E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.15E+00 3.7 -12658.8708911282 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.15E+00 7.3 0.00089549 -12658.8675849652 -3.02E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.16E+00 3.8 -12659.7301671788 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.16E+00 7.3 0.00055861 -12659.7328261395 -8.65E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.15E+00 3.8 -12660.0743927902 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.15E+00 7.3 0.00048874 -12660.0743881928 -3.42E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.7 -12660.2903417550 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.3 0.00039423 -12660.2980856290 -2.24E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.13E+00 3.7 -12660.4412487562 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.13E+00 7.4 0.00033312 -12660.4412805580 -1.43E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.11E+00 3.7 -12660.5292873301 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.11E+00 7.3 0.00020914 -12660.5309386595 -8.97E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.15E+00 3.8 -12660.5756856208 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.15E+00 7.3 0.00015302 -12660.5789137511 -4.80E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.15E+00 3.7 -12660.6046163844 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.15E+00 7.3 0.00015007 -12660.6046165540 -2.57E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.99E-01 3.8 -12660.6158090163 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.99E-01 7.3 0.00009968 -12660.6206347090 -1.60E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.18E+00 3.7 -12660.6308500345 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.18E+00 7.3 0.00007860 -12660.6333913527 -1.28E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.16E+00 3.7 -12660.6402264547 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.16E+00 7.3 0.00006886 -12660.6403587682 -6.97E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.14E+00 3.7 -12660.6448870238 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.14E+00 7.3 0.00005328 -12660.6449969251 -4.64E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.11E+00 3.7 -12660.6469962205 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.11E+00 7.3 0.00003996 -12660.6471681065 -2.17E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.7 -12660.6486335791 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00003118 -12660.6486954024 -1.53E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.18E+00 3.7 -12660.6498558906 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.18E+00 7.3 0.00002497 -12660.6499319180 -1.24E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.7 -12660.6504949755 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00002405 -12660.6505468788 -6.15E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.11E+00 3.7 -12660.6509604900 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.11E+00 7.3 0.00001595 -12660.6509942554 -4.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.17E+00 3.8 -12660.6512599725 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.17E+00 7.3 0.00001282 -12660.6512970379 -3.03E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.15E+00 3.7 -12660.6514649691 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.15E+00 7.3 0.00001051 -12660.6514684049 -1.71E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.6515774234 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00000922 -12660.6515777294 -1.09E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.12E+00 3.7 -12660.6516488135 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.12E+00 7.3 0.00000733 -12660.6516505874 -7.29E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.13E+00 3.8 -12660.6517016935 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000400406082 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.50946533130082 + Hartree energy: 5809.21941216005871 + Exchange-correlation energy: -1762.29018663846455 + Dispersion energy: -1.38835520584529 + + DFT+U energy: -0.62289570192107 + + Total energy: -12660.65170169350677 + + outer SCF iter = 1 RMS gradient = 0.73E-05 energy = -12660.6517016935 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00000737 -12660.6517023419 -5.18E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.95E-01 3.6 -12660.6517382015 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.95E-01 7.1 0.00000744 -12660.6517390909 -3.67E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.88E-01 3.6 -12660.6517735929 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.88E-01 7.1 0.00000670 -12660.6517738123 -3.47E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.74E-01 3.6 -12660.6517968162 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.74E-01 7.1 0.00000462 -12660.6517976157 -2.38E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.67E-01 3.6 -12660.6518076695 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.67E-01 7.1 0.00000339 -12660.6518077953 -1.02E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.74E-01 3.6 -12660.6518137969 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.74E-01 7.1 0.00000246 -12660.6518138481 -6.05E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.80E-01 3.6 -12660.6518172875 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.80E-01 7.1 0.00000208 -12660.6518173123 -3.46E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.86E-01 3.6 -12660.6518199565 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.86E-01 7.1 0.00000178 -12660.6518199678 -2.66E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.73E-01 3.6 -12660.6518215672 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.73E-01 7.1 0.00000129 -12660.6518216210 -1.65E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.69E-01 3.6 -12660.6518224370 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.69E-01 7.1 0.00000097 -12660.6518224390 -8.18E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000400406082 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.52952092120267 + Hartree energy: 5809.20188344292728 + Exchange-correlation energy: -1762.29325390874396 + Dispersion energy: -1.38835520584529 + + DFT+U energy: -0.62247604993476 + + Total energy: -12660.65182243902927 + + outer SCF iter = 2 RMS gradient = 0.97E-06 energy = -12660.6518224390 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 179.9958557926 + Ideal and single determinant S**2 : 0.000000 94.543421 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.207737 3.293654 -0.501391 -0.085917 + 2 O 1 3.212164 3.304364 -0.516528 -0.092200 + 3 O 1 3.214108 3.304199 -0.518307 -0.090091 + 4 O 1 3.216104 3.285234 -0.501338 -0.069130 + 5 O 1 3.195675 3.281621 -0.477297 -0.085946 + 6 O 1 3.199643 3.286542 -0.486185 -0.086899 + 7 O 1 3.212434 3.296028 -0.508462 -0.083594 + 8 O 1 3.217527 3.294758 -0.512284 -0.077231 + 9 O 1 3.235899 3.296482 -0.532380 -0.060583 + 10 O 1 3.250190 3.307082 -0.557272 -0.056892 + 11 O 1 3.221357 3.301295 -0.522652 -0.079938 + 12 O 1 3.213421 3.290631 -0.504052 -0.077210 + 13 O 1 3.245437 3.285275 -0.530712 -0.039838 + 14 O 1 3.212102 3.296594 -0.508695 -0.084492 + 15 O 1 3.216588 3.290788 -0.507376 -0.074200 + 16 O 1 3.243761 3.311143 -0.554905 -0.067382 + 17 Co 2 6.708991 9.512565 0.778444 -2.803575 + 18 Co 2 6.708662 9.509154 0.782185 -2.800492 + 19 Co 2 6.708483 9.506914 0.784604 -2.798431 + 20 Co 2 6.716122 9.510637 0.773241 -2.794515 + 21 Co 2 6.728199 9.516929 0.754872 -2.788729 + 22 Co 2 6.687466 9.501948 0.810585 -2.814482 + 23 Co 2 6.716323 9.529810 0.753867 -2.813487 + 24 Co 2 6.714808 9.516404 0.768788 -2.801596 + 25 Co 2 6.709511 9.517122 0.773367 -2.807611 + 26 Co 2 6.711191 9.510785 0.778024 -2.799594 + 27 Co 2 6.686979 9.505688 0.807334 -2.818709 + 28 Co 2 6.710167 9.514552 0.775282 -2.804385 + 29 Co 2 6.716348 9.507979 0.775673 -2.791631 + 30 Co 2 6.723827 9.518538 0.757636 -2.794711 + 31 Co 2 6.700653 9.516461 0.782886 -2.815808 + 32 Co 2 6.732508 9.524243 0.743249 -2.791735 + 33 O 1 3.386670 3.370969 -0.757639 0.015701 + 34 O 1 3.388779 3.378347 -0.767126 0.010431 + 35 O 1 3.382325 3.384461 -0.766786 -0.002136 + 36 O 1 3.358392 3.377328 -0.735720 -0.018936 + 37 O 1 3.380813 3.369196 -0.750008 0.011617 + 38 O 1 3.381323 3.378778 -0.760101 0.002546 + 39 O 1 3.384127 3.379477 -0.763605 0.004650 + 40 O 1 3.362667 3.377550 -0.740216 -0.014883 + 41 O 1 3.364515 3.393811 -0.758326 -0.029296 + 42 O 1 3.374226 3.385869 -0.760095 -0.011642 + 43 O 1 3.372912 3.379342 -0.752254 -0.006429 + 44 O 1 3.392108 3.380334 -0.772442 0.011774 + 45 O 1 3.379838 3.382294 -0.762132 -0.002455 + 46 O 1 3.353158 3.393121 -0.746279 -0.039964 + 47 O 1 3.392596 3.361101 -0.753698 0.031495 + 48 O 1 3.380582 3.383804 -0.764386 -0.003221 + 49 Co 3 9.504183 6.726449 0.769368 2.777734 + 50 Co 3 9.509179 6.735540 0.755281 2.773639 + 51 Co 3 9.515904 6.745699 0.738397 2.770205 + 52 Co 3 9.512250 6.736513 0.751237 2.775737 + 53 Co 3 9.509564 6.734806 0.755629 2.774758 + 54 Co 3 9.519647 6.736946 0.743407 2.782701 + 55 Co 3 9.507543 6.719368 0.773088 2.788175 + 56 Co 3 9.512112 6.739787 0.748101 2.772325 + 57 Co 3 9.513725 6.742849 0.743426 2.770876 + 58 Co 3 9.515176 6.733078 0.751746 2.782098 + 59 Co 3 9.515877 6.739173 0.744949 2.776704 + 60 Co 3 9.518047 6.735250 0.746703 2.782796 + 61 Co 3 9.504470 6.724931 0.770599 2.779539 + 62 Co 3 9.507825 6.737679 0.754496 2.770147 + 63 Co 3 9.514818 6.742407 0.742775 2.772411 + 64 Co 3 9.510661 6.740431 0.748907 2.770230 + 65 O 1 3.359568 3.383291 -0.742859 -0.023722 + 66 O 1 3.376741 3.372148 -0.748890 0.004593 + 67 O 1 3.395215 3.358445 -0.753660 0.036770 + 68 O 1 3.374267 3.380882 -0.755150 -0.006615 + 69 O 1 3.373365 3.375292 -0.748657 -0.001926 + 70 O 1 3.374365 3.366971 -0.741336 0.007393 + 71 O 1 3.383392 3.380285 -0.763677 0.003107 + 72 O 1 3.384850 3.365181 -0.750031 0.019669 + 73 O 1 3.374700 3.384650 -0.759350 -0.009951 + 74 O 1 3.387674 3.366711 -0.754385 0.020963 + 75 O 1 3.375989 3.389980 -0.765969 -0.013991 + 76 O 1 3.372545 3.385929 -0.758475 -0.013384 + 77 O 1 3.381268 3.377267 -0.758535 0.004000 + 78 O 1 3.374569 3.380405 -0.754973 -0.005836 + 79 O 1 3.385050 3.377639 -0.762689 0.007411 + 80 O 1 3.382086 3.374772 -0.756859 0.007314 + 81 Co 2 6.732005 9.506965 0.761030 -2.774960 + 82 Co 2 6.737929 9.515084 0.746987 -2.777155 + 83 Co 2 6.744404 9.511659 0.743936 -2.767255 + 84 Co 2 6.722944 9.506730 0.770326 -2.783786 + 85 Co 2 6.737914 9.513597 0.748490 -2.775683 + 86 Co 2 6.737296 9.511901 0.750803 -2.774605 + 87 Co 2 6.731567 9.509153 0.759280 -2.777587 + 88 Co 2 6.732646 9.510783 0.756572 -2.778137 + 89 Co 2 6.731921 9.507959 0.760120 -2.776037 + 90 Co 2 6.733655 9.503493 0.762852 -2.769838 + 91 Co 2 6.740726 9.514125 0.745149 -2.773398 + 92 Co 2 6.733366 9.514033 0.752601 -2.780667 + 93 Co 2 6.734483 9.506743 0.758774 -2.772259 + 94 Co 2 6.733489 9.518049 0.748462 -2.784561 + 95 Co 2 6.736343 9.514257 0.749400 -2.777914 + 96 Co 2 6.737196 9.509240 0.753564 -2.772043 + 97 O 1 3.386471 3.367240 -0.753710 0.019231 + 98 O 1 3.375504 3.378046 -0.753550 -0.002541 + 99 O 1 3.370560 3.384988 -0.755548 -0.014427 + 100 O 1 3.380008 3.372381 -0.752389 0.007627 + 101 O 1 3.379967 3.386942 -0.766909 -0.006974 + 102 O 1 3.393587 3.367682 -0.761270 0.025905 + 103 O 1 3.389633 3.383086 -0.772718 0.006547 + 104 O 1 3.378454 3.390362 -0.768816 -0.011908 + 105 O 1 3.379119 3.363383 -0.742502 0.015737 + 106 O 1 3.372942 3.378969 -0.751911 -0.006026 + 107 O 1 3.376203 3.379810 -0.756013 -0.003606 + 108 O 1 3.388503 3.368245 -0.756747 0.020258 + 109 O 1 3.376444 3.377976 -0.754420 -0.001532 + 110 O 1 3.373898 3.392092 -0.765990 -0.018194 + 111 O 1 3.366128 3.379729 -0.745857 -0.013601 + 112 O 1 3.352962 3.379341 -0.732303 -0.026379 + 113 Co 3 9.518742 6.726326 0.754932 2.792415 + 114 Co 3 9.512515 6.710083 0.777402 2.802432 + 115 Co 3 9.512815 6.707453 0.779731 2.805362 + 116 Co 3 9.517873 6.725001 0.757126 2.792872 + 117 Co 3 9.513091 6.701642 0.785267 2.811449 + 118 Co 3 9.519067 6.722624 0.758309 2.796443 + 119 Co 3 9.511715 6.709888 0.778396 2.801827 + 120 Co 3 9.509180 6.704790 0.786030 2.804390 + 121 Co 3 9.514354 6.712962 0.772684 2.801392 + 122 Co 3 9.510400 6.697132 0.792468 2.813268 + 123 Co 3 9.518260 6.720791 0.760949 2.797469 + 124 Co 3 9.508131 6.696698 0.795171 2.811433 + 125 Co 3 9.510526 6.711945 0.777528 2.798581 + 126 Co 3 9.513483 6.711085 0.775432 2.802399 + 127 Co 3 9.512478 6.716246 0.771276 2.796231 + 128 Co 3 9.506929 6.705539 0.787532 2.801390 + 129 O 1 3.289871 3.231829 -0.521700 0.058042 + 130 O 1 3.293232 3.212626 -0.505858 0.080605 + 131 O 1 3.305318 3.223124 -0.528442 0.082194 + 132 O 1 3.300905 3.243822 -0.544727 0.057084 + 133 O 1 3.308329 3.213941 -0.522270 0.094388 + 134 O 1 3.307264 3.215591 -0.522854 0.091673 + 135 O 1 3.290436 3.194226 -0.484662 0.096210 + 136 O 1 3.299862 3.220722 -0.520584 0.079140 + 137 O 1 3.304088 3.225059 -0.529147 0.079030 + 138 O 1 3.294295 3.212928 -0.507222 0.081367 + 139 O 1 3.300570 3.239443 -0.540014 0.061127 + 140 O 1 3.302624 3.225180 -0.527803 0.077444 + 141 O 1 3.308089 3.247694 -0.555783 0.060395 + 142 O 1 3.317250 3.233252 -0.550503 0.083998 + 143 O 1 3.286449 3.216244 -0.502693 0.070205 + 144 O 1 3.293768 3.218264 -0.512032 0.075504 + 145 H 4 0.422238 0.428460 0.149302 -0.006222 + 146 H 4 0.427695 0.431599 0.140707 -0.003904 + 147 H 4 0.424545 0.431448 0.144007 -0.006903 + 148 H 4 0.432616 0.439411 0.127973 -0.006794 + 149 H 4 0.422394 0.431660 0.145946 -0.009265 + 150 H 4 0.436384 0.438770 0.124845 -0.002386 + 151 H 4 0.443592 0.448217 0.108191 -0.004625 + 152 H 4 0.435971 0.442326 0.121703 -0.006355 + 153 H 4 0.432861 0.439791 0.127348 -0.006929 + 154 H 4 0.412553 0.418071 0.169376 -0.005518 + 155 H 4 0.418819 0.425785 0.155396 -0.006966 + 156 H 4 0.434566 0.439655 0.125779 -0.005089 + 157 H 4 0.444804 0.446457 0.108739 -0.001652 + 158 H 4 0.424482 0.433596 0.141922 -0.009114 + 159 H 4 0.419527 0.428324 0.152149 -0.008797 + 160 H 4 0.418850 0.425902 0.155249 -0.007052 + 161 H 4 0.446636 0.437044 0.116320 0.009592 + 162 H 4 0.438344 0.432374 0.129282 0.005969 + 163 H 4 0.440338 0.433239 0.126423 0.007098 + 164 H 4 0.432456 0.422063 0.145481 0.010393 + 165 H 4 0.406880 0.404682 0.188439 0.002198 + 166 H 4 0.425579 0.418098 0.156323 0.007482 + 167 H 4 0.427189 0.422074 0.150737 0.005115 + 168 H 4 0.425686 0.421925 0.152389 0.003761 + 169 H 4 0.440121 0.431200 0.128680 0.008921 + 170 H 4 0.422120 0.416911 0.160969 0.005209 + 171 H 4 0.439691 0.432663 0.127646 0.007028 + 172 H 4 0.443011 0.440083 0.116906 0.002928 + 173 H 4 0.435025 0.426708 0.138267 0.008317 + 174 H 4 0.429309 0.422386 0.148305 0.006924 + 175 H 4 0.432338 0.424832 0.142829 0.007506 + 176 H 4 0.435673 0.430762 0.133565 0.004911 + 177 O 1 3.147463 3.145461 -0.292925 0.002002 + 178 H 4 0.416352 0.416364 0.167283 -0.000012 + 179 H 4 0.423893 0.421912 0.154195 0.001981 + 180 O 1 3.150417 3.150780 -0.301197 -0.000364 + 181 H 4 0.421439 0.421480 0.157081 -0.000041 + 182 H 4 0.416668 0.416882 0.166450 -0.000213 + 183 O 1 3.142851 3.141028 -0.283879 0.001823 + 184 H 4 0.446087 0.445992 0.107921 0.000095 + 185 H 4 0.420154 0.418534 0.161312 0.001620 + 186 O 1 3.147205 3.145348 -0.292552 0.001857 + 187 H 4 0.430182 0.428969 0.140849 0.001213 + 188 H 4 0.429529 0.429201 0.141270 0.000327 + 189 O 1 3.206255 3.206255 -0.412511 0.000000 + 190 H 4 0.395239 0.395239 0.209521 -0.000000 + 191 H 4 0.419171 0.419171 0.161658 -0.000000 + 192 O 1 3.124730 3.124730 -0.249459 -0.000000 + 193 H 4 0.437228 0.437228 0.125544 0.000000 + 194 H 4 0.427691 0.427691 0.144619 -0.000000 + 195 O 1 3.134289 3.134289 -0.268578 -0.000000 + 196 H 4 0.421995 0.421995 0.156011 0.000000 + 197 H 4 0.434346 0.434346 0.131308 0.000000 + 198 O 1 3.156579 3.156122 -0.312702 0.000457 + 199 H 4 0.425966 0.425844 0.148190 0.000122 + 200 H 4 0.418224 0.418133 0.163642 0.000091 + 201 O 1 3.165353 3.165366 -0.330719 -0.000013 + 202 H 4 0.417140 0.417141 0.165719 -0.000002 + 203 H 4 0.426080 0.426083 0.147837 -0.000004 + 204 O 1 3.157047 3.157041 -0.314088 0.000006 + 205 H 4 0.417847 0.417841 0.164312 0.000007 + 206 H 4 0.426410 0.426410 0.147181 -0.000000 + 207 O 1 3.140308 3.140308 -0.280617 -0.000000 + 208 H 4 0.429644 0.429644 0.140712 -0.000000 + 209 H 4 0.428840 0.428840 0.142320 0.000000 + 210 O 1 3.152029 3.152029 -0.304059 -0.000000 + 211 H 4 0.435905 0.435905 0.128190 0.000000 + 212 H 4 0.426263 0.426263 0.147473 0.000000 + 213 O 1 3.176009 3.178651 -0.354660 -0.002642 + 214 H 4 0.427505 0.428726 0.143769 -0.001221 + 215 H 4 0.415758 0.415859 0.168383 -0.000101 + 216 O 1 3.139306 3.139306 -0.278613 -0.000000 + 217 H 4 0.431743 0.431743 0.136513 -0.000000 + 218 H 4 0.438892 0.438892 0.122216 -0.000000 + 219 O 1 3.168429 3.167984 -0.336413 0.000445 + 220 H 4 0.432067 0.431936 0.135998 0.000131 + 221 H 4 0.415355 0.415145 0.169500 0.000211 + 222 O 1 3.129376 3.129376 -0.258752 0.000000 + 223 H 4 0.428856 0.428856 0.142288 -0.000000 + 224 H 4 0.440036 0.440036 0.119928 -0.000000 + 225 O 1 3.175585 3.175585 -0.351169 -0.000000 + 226 H 4 0.418221 0.418221 0.163557 0.000000 + 227 H 4 0.420104 0.420104 0.159793 0.000000 + 228 O 1 3.154979 3.154967 -0.309946 0.000012 + 229 H 4 0.425389 0.425386 0.149226 0.000003 + 230 H 4 0.418305 0.418302 0.163392 0.000003 + 231 O 1 3.178188 3.178188 -0.356376 -0.000000 + 232 H 4 0.418380 0.418380 0.163241 0.000000 + 233 H 4 0.424352 0.424352 0.151297 0.000000 + 234 O 1 3.154719 3.154719 -0.309439 0.000000 + 235 H 4 0.431023 0.431023 0.137954 -0.000000 + 236 H 4 0.414927 0.414927 0.170147 -0.000000 + 237 O 1 3.130564 3.130535 -0.261099 0.000029 + 238 H 4 0.413818 0.413817 0.172364 0.000001 + 239 H 4 0.432622 0.432624 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0.01766570 -0.00081774 + 505 4 H 0.07395588 -0.00515672 -0.01641991 + 506 4 H -0.01070391 -0.00080965 0.00489091 + 507 1 O -0.03429425 -0.01143226 0.01297907 + 508 4 H 0.01183251 0.00940445 -0.01670752 + 509 4 H 0.01680022 -0.01197326 0.00214065 + 510 1 O -0.01744073 0.00825362 -0.05845891 + 511 4 H 0.00794579 -0.03479268 0.02710782 + 512 4 H 0.00455474 0.01662851 0.02206292 + 513 1 O -0.01549976 -0.01590603 -0.01020897 + 514 4 H 0.00599518 -0.02039332 -0.00712936 + 515 4 H 0.01436547 0.03711717 0.01170834 + 516 1 O 0.02754552 -0.03752913 -0.00971951 + 517 4 H -0.02344078 0.00764919 -0.00725667 + 518 4 H -0.00156540 0.02070395 0.01184972 + 519 1 O 0.00045550 -0.00097175 -0.00246456 + 520 4 H 0.00540815 -0.00040123 0.00886100 + 521 4 H 0.00500251 0.00753129 -0.01016911 + 522 1 O -0.01268250 0.02144982 -0.01468069 + 523 4 H 0.01377769 -0.01242911 0.00608422 + 524 4 H 0.00393336 -0.00364380 0.00870654 + 525 1 O -0.00500512 0.01325406 0.00185992 + 526 4 H 0.00309121 -0.01169384 -0.00516007 + 527 4 H 0.00552463 -0.00024519 -0.00007231 + 528 1 O -0.04065192 -0.03899641 0.00623545 + 529 4 H -0.00052293 0.01833954 0.00541456 + 530 4 H 0.02726171 0.01236314 -0.00957289 + 531 1 O 0.02617354 0.01009765 -0.05581856 + 532 4 H -0.01079241 -0.01869689 0.02286808 + 533 4 H -0.00753565 0.00874587 0.02340166 + SUM OF ATOMIC FORCES 0.00224011 -0.00647675 -0.00107081 0.00693636 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 9 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 398.00 377.60 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606518229E+05 -0.126606927638E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00427306 -12576.7702805028 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12596.1158034115 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00243676 -12633.8441189709 -5.71E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.41E+00 3.7 -12650.5072918297 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.41E+00 7.3 0.00221139 -12650.9219053344 -1.71E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.20E+00 3.8 -12649.4774616875 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.20E+00 7.4 0.00117385 -12657.3272986107 -6.41E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.21E+00 3.7 -12659.3571786322 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.21E+00 7.3 0.00057020 -12659.3628247583 -2.04E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.27E+00 3.7 -12659.9563550778 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.27E+00 7.4 0.00043897 -12659.9886691205 -6.26E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.22E+00 3.8 -12660.2750125203 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.22E+00 7.3 0.00041290 -12660.2890917832 -3.00E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.14E+00 3.8 -12660.3888109750 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.14E+00 7.3 0.00031505 -12660.4536110836 -1.65E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.15E+00 3.8 -12660.5578530773 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.15E+00 7.4 0.00017583 -12660.5586225302 -1.05E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.28E+00 3.7 -12660.6066818975 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.28E+00 7.3 0.00014562 -12660.6204103783 -6.18E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.16E+00 3.7 -12660.6306003735 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.16E+00 7.3 0.00013602 -12660.6444150170 -2.40E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.14E+00 3.7 -12660.6627083867 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.14E+00 7.3 0.00009244 -12660.6630171977 -1.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.22E+00 3.8 -12660.6748032843 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.22E+00 7.3 0.00007554 -12660.6765997363 -1.36E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.21E+00 3.7 -12660.6851261632 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.21E+00 7.3 0.00005799 -12660.6851542474 -8.55E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.16E+00 3.7 -12660.6887429690 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.16E+00 7.3 0.00004552 -12660.6890671934 -3.91E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.16E+00 3.8 -12660.6914841531 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.16E+00 7.3 0.00003611 -12660.6914841623 -2.42E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.16E+00 3.7 -12660.6929565075 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.16E+00 7.3 0.00002701 -12660.6929579428 -1.47E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.22E+00 3.7 -12660.6940073182 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.22E+00 7.3 0.00002359 -12660.6940907676 -1.13E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.13E+00 3.7 -12660.6943541457 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.13E+00 7.3 0.00001749 -12660.6946004474 -5.10E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.20E+00 3.7 -12660.6949850964 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.20E+00 7.3 0.00001363 -12660.6950472859 -4.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.22E+00 3.7 -12660.6953331884 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.22E+00 7.3 0.00001117 -12660.6953340319 -2.87E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.15E+00 3.7 -12660.6954360441 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.15E+00 7.3 0.00000911 -12660.6954650658 -1.31E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.16E+00 3.7 -12660.6955598891 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.16E+00 7.3 0.00000673 -12660.6955606248 -9.56E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.22E+00 3.7 -12660.6956269893 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.22E+00 7.3 0.00000588 -12660.6956323218 -7.17E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.16E+00 3.7 -12660.6956649953 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.16E+00 7.3 0.00000477 -12660.6956713300 -3.90E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.17E+00 3.7 -12660.6956990977 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000460186294 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.88681018981697 + Hartree energy: 5808.15368254160512 + Exchange-correlation energy: -1762.65804734273433 + Dispersion energy: -1.38095059911194 + + DFT+U energy: -0.61805284647159 + + Total energy: -12660.69569909773054 + + outer SCF iter = 1 RMS gradient = 0.48E-05 energy = -12660.6956990977 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000532 -12660.6956992856 -2.80E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.66E-01 3.6 -12660.6957121477 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.66E-01 7.1 0.00000434 -12660.6957127125 -1.34E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6957251657 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000448 -12660.6957274865 -1.48E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.81E-01 3.6 -12660.6957376400 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.81E-01 7.1 0.00000338 -12660.6957391239 -1.16E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.70E-01 3.6 -12660.6957447498 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.70E-01 7.1 0.00000250 -12660.6957448831 -5.76E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.80E-01 3.6 -12660.6957483898 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.80E-01 7.1 0.00000188 -12660.6957484395 -3.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.74E-01 3.6 -12660.6957502887 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.74E-01 7.1 0.00000141 -12660.6957503017 -1.86E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.82E-01 3.6 -12660.6957514581 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.82E-01 7.1 0.00000120 -12660.6957514703 -1.17E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.82E-01 3.6 -12660.6957523151 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.82E-01 7.1 0.00000094 -12660.6957523151 -8.45E-07 + + *** SCF run converged in 17 steps *** + + + Electronic density on regular grids: -2551.9999999999 0.0000000001 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: 0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000460186294 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.89268744558740 + Hartree energy: 5808.14877197755050 + Exchange-correlation energy: -1762.65878917204054 + Dispersion energy: -1.38095059911194 + + DFT+U energy: -0.61833092623033 + + Total energy: -12660.69575231508134 + + outer SCF iter = 2 RMS gradient = 0.94E-06 energy = -12660.6957523151 + outer SCF loop converged in 2 iterations or 67 steps + + + Integrated absolute spin density : 180.1237295872 + Ideal and single determinant S**2 : 0.000000 94.572098 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.226981 3.301796 -0.528777 -0.074814 + 2 O 1 3.198751 3.292055 -0.490807 -0.093304 + 3 O 1 3.217243 3.301782 -0.519025 -0.084540 + 4 O 1 3.205879 3.290496 -0.496376 -0.084617 + 5 O 1 3.217066 3.284352 -0.501418 -0.067286 + 6 O 1 3.232219 3.318061 -0.550280 -0.085842 + 7 O 1 3.231611 3.301158 -0.532769 -0.069547 + 8 O 1 3.210143 3.293269 -0.503412 -0.083126 + 9 O 1 3.242128 3.313198 -0.555326 -0.071071 + 10 O 1 3.262565 3.314513 -0.577077 -0.051948 + 11 O 1 3.247258 3.321116 -0.568373 -0.073858 + 12 O 1 3.206556 3.293525 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-0.00387493 0.00753396 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 10 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 387.83 378.74 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606957528E+05 -0.126606930959E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00405871 -12573.0423398823 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12590.6747856801 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.4 0.00249615 -12627.4062306580 -5.44E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.47E+00 3.8 -12646.1247920223 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.47E+00 7.3 0.00199429 -12647.9672460075 -2.06E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.24E+00 3.8 -12648.8136051150 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.24E+00 7.4 0.00123102 -12655.1975264833 -7.23E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.33E+00 3.7 -12658.5027131262 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.33E+00 7.3 0.00116584 -12658.1744050538 -2.98E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.77E-01 3.8 -12654.7073437080 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.77E-01 7.3 0.00101046 -12658.5100379261 -3.36E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.16E+00 3.8 -12659.3608639892 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.16E+00 7.4 0.00067865 -12659.6349077493 -1.12E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.98E-01 3.8 -12659.7883718498 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.98E-01 7.3 0.00054031 -12659.9186507300 -2.84E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.15E+00 3.8 -12660.1946491917 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.15E+00 7.4 0.00032916 -12660.2313677397 -3.13E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.25E+00 3.8 -12660.3902331737 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.25E+00 7.4 0.00029816 -12660.4187099344 -1.87E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.99E-01 3.8 -12660.3285033369 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.99E-01 7.3 0.00024091 -12660.4790528771 -6.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.17E+00 3.7 -12660.5358380706 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.17E+00 7.3 0.00016013 -12660.5476286711 -6.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.20E+00 3.7 -12660.5828574597 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.20E+00 7.3 0.00016035 -12660.5835973446 -3.60E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.11E+00 3.7 -12660.5924973257 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.11E+00 7.4 0.00012533 -12660.6042077773 -2.06E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.15E+00 3.7 -12660.6201921345 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.15E+00 7.3 0.00010058 -12660.6214195863 -1.72E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.14E+00 3.8 -12660.6313731762 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.14E+00 7.3 0.00006556 -12660.6314808961 -1.01E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.17E+00 3.7 -12660.6366172635 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.17E+00 7.3 0.00006551 -12660.6368316592 -5.35E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.99E-01 3.8 -12660.6381116926 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.99E-01 7.3 0.00004411 -12660.6398626563 -3.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.23E+00 3.8 -12660.6420182642 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.23E+00 7.3 0.00003904 -12660.6430315748 -3.17E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.17E+00 3.8 -12660.6445909926 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.17E+00 7.3 0.00003499 -12660.6448422492 -1.81E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.12E+00 3.7 -12660.6456840202 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.12E+00 7.3 0.00002776 -12660.6458651558 -1.02E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.7 -12660.6465976810 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00002146 -12660.6466119249 -7.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.20E+00 3.7 -12660.6472060651 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.20E+00 7.3 0.00001620 -12660.6472787848 -6.67E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.13E+00 3.7 -12660.6474648072 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.13E+00 7.3 0.00001561 -12660.6475303970 -2.52E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.7 -12660.6477527629 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.3 0.00001086 -12660.6477532586 -2.23E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.18E+00 3.8 -12660.6478910509 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000398548844 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.11336521538851 + Hartree energy: 5809.47434671744486 + Exchange-correlation energy: -1762.15192255498278 + Dispersion energy: -1.38984374841262 + + DFT+U energy: -0.61469502316240 + + Total energy: -12660.64789105093223 + + outer SCF iter = 1 RMS gradient = 0.11E-04 energy = -12660.6478910509 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00001189 -12660.6479025175 -1.49E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.81E-01 3.6 -12660.6479845441 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.81E-01 7.1 0.00001273 -12660.6479845618 -8.20E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.92E-01 3.6 -12660.6480899377 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.92E-01 7.2 0.00001228 -12660.6480915072 -1.07E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.69E-01 3.6 -12660.6481563934 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.69E-01 7.1 0.00000856 -12660.6481653381 -7.38E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.57E-01 3.6 -12660.6481941752 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.57E-01 7.1 0.00000561 -12660.6481953408 -3.00E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.64E-01 3.6 -12660.6482096481 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.64E-01 7.1 0.00000418 -12660.6482098257 -1.45E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.70E-01 3.6 -12660.6482185052 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.70E-01 7.1 0.00000339 -12660.6482185639 -8.74E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.68E-01 3.6 -12660.6482241688 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.68E-01 7.1 0.00000271 -12660.6482241722 -5.61E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.74E-01 3.6 -12660.6482280247 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.74E-01 7.1 0.00000220 -12660.6482280466 -3.87E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.62E-01 3.6 -12660.6482301255 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.62E-01 7.1 0.00000152 -12660.6482301990 -2.15E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.64E-01 3.6 -12660.6482312538 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.64E-01 7.1 0.00000116 -12660.6482312541 -1.06E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.71E-01 3.6 -12660.6482319311 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.71E-01 7.1 0.00000093 -12660.6482319391 -6.85E-07 + + *** SCF run converged in 23 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000398548844 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.09642305642774 + Hartree energy: 5809.48789860273246 + Exchange-correlation energy: -1762.14876074802578 + Dispersion energy: -1.38984374841262 + + DFT+U energy: -0.61480744458271 + + Total energy: -12660.64823193906886 + + outer SCF iter = 2 RMS gradient = 0.93E-06 energy = -12660.6482319391 + outer SCF loop converged in 2 iterations or 73 steps + + + Integrated absolute spin density : 180.0240507995 + Ideal and single determinant S**2 : 0.000000 94.554380 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.217208 3.296141 -0.513349 -0.078934 + 2 O 1 3.192011 3.291124 -0.483135 -0.099113 + 3 O 1 3.193379 3.288035 -0.481414 -0.094655 + 4 O 1 3.234840 3.310094 -0.544934 -0.075254 + 5 O 1 3.223974 3.301145 -0.525120 -0.077171 + 6 O 1 3.234326 3.324699 -0.559026 -0.090373 + 7 O 1 3.224688 3.302258 -0.526945 -0.077570 + 8 O 1 3.207528 3.299798 -0.507326 -0.092269 + 9 O 1 3.215960 3.305978 -0.521938 -0.090018 + 10 O 1 3.181038 3.199274 -0.380312 -0.018236 + 11 O 1 3.204621 3.281147 -0.485768 -0.076526 + 12 O 1 3.208107 3.284889 -0.492995 -0.076782 + 13 O 1 3.244604 3.297007 -0.541611 -0.052402 + 14 O 1 3.208154 3.288862 -0.497016 -0.080708 + 15 O 1 3.227797 3.297527 -0.525324 -0.069729 + 16 O 1 3.212641 3.294059 -0.506700 -0.081419 + 17 Co 2 6.705834 9.510172 0.783993 -2.804338 + 18 Co 2 6.691805 9.497985 0.810210 -2.806180 + 19 Co 2 6.723134 9.513892 0.762974 -2.790757 + 20 Co 2 6.697152 9.506258 0.796590 -2.809106 + 21 Co 2 6.727903 9.519600 0.752497 -2.791697 + 22 Co 2 6.707157 9.518695 0.774148 -2.811538 + 23 Co 2 6.705758 9.527627 0.766616 -2.821869 + 24 Co 2 6.720961 9.515418 0.763621 -2.794458 + 25 Co 2 6.710659 9.517387 0.771954 -2.806728 + 26 Co 2 6.715319 9.508986 0.775695 -2.793666 + 27 Co 2 6.704443 9.515583 0.779974 -2.811139 + 28 Co 2 6.718116 9.516500 0.765384 -2.798384 + 29 Co 2 6.711749 9.510271 0.777980 -2.798522 + 30 Co 2 6.718707 9.512161 0.769132 -2.793454 + 31 Co 2 6.694110 9.506629 0.799261 -2.812519 + 32 Co 2 6.721962 9.516835 0.761203 -2.794873 + 33 O 1 3.392078 3.370303 -0.762381 0.021775 + 34 O 1 3.380654 3.370981 -0.751635 0.009673 + 35 O 1 3.377174 3.383326 -0.760500 -0.006152 + 36 O 1 3.375899 3.384963 -0.760863 -0.009064 + 37 O 1 3.375596 3.387527 -0.763123 -0.011931 + 38 O 1 3.388561 3.373137 -0.761698 0.015424 + 39 O 1 3.383518 3.373819 -0.757336 0.009699 + 40 O 1 3.382361 3.372070 -0.754431 0.010290 + 41 O 1 3.374073 3.394068 -0.768141 -0.019995 + 42 O 1 3.382864 3.381189 -0.764053 0.001675 + 43 O 1 3.376891 3.382292 -0.759182 -0.005401 + 44 O 1 3.386563 3.373018 -0.759581 0.013545 + 45 O 1 3.372493 3.372762 -0.745255 -0.000269 + 46 O 1 3.365194 3.396641 -0.761836 -0.031447 + 47 O 1 3.383921 3.374654 -0.758575 0.009267 + 48 O 1 3.381399 3.376916 -0.758315 0.004483 + 49 Co 3 9.517187 6.742221 0.740593 2.774966 + 50 Co 3 9.512776 6.746653 0.740571 2.766123 + 51 Co 3 9.513142 6.729997 0.756861 2.783144 + 52 Co 3 9.511374 6.737727 0.750899 2.773648 + 53 Co 3 9.522490 6.744767 0.732743 2.777723 + 54 Co 3 9.511532 6.733933 0.754535 2.777599 + 55 Co 3 9.508109 6.736236 0.755654 2.771873 + 56 Co 3 9.508427 6.729625 0.761948 2.778801 + 57 Co 3 9.505206 6.727173 0.767621 2.778033 + 58 Co 3 9.502894 6.724119 0.772987 2.778776 + 59 Co 3 9.507199 6.729488 0.763313 2.777712 + 60 Co 3 9.510161 6.731987 0.757852 2.778174 + 61 Co 3 9.519236 6.751012 0.729752 2.768224 + 62 Co 3 9.508922 6.734544 0.756534 2.774378 + 63 Co 3 9.514847 6.733406 0.751746 2.781441 + 64 Co 3 9.507150 6.737469 0.755381 2.769680 + 65 O 1 3.385838 3.376240 -0.762078 0.009598 + 66 O 1 3.365791 3.382087 -0.747878 -0.016296 + 67 O 1 3.379984 3.378845 -0.758829 0.001139 + 68 O 1 3.383716 3.376855 -0.760572 0.006861 + 69 O 1 3.385229 3.375811 -0.761040 0.009418 + 70 O 1 3.358321 3.384672 -0.742993 -0.026350 + 71 O 1 3.371726 3.379522 -0.751247 -0.007796 + 72 O 1 3.364233 3.367399 -0.731632 -0.003166 + 73 O 1 3.381348 3.370296 -0.751643 0.011052 + 74 O 1 3.380508 3.379212 -0.759719 0.001296 + 75 O 1 3.390016 3.363811 -0.753827 0.026205 + 76 O 1 3.373274 3.392718 -0.765992 -0.019443 + 77 O 1 3.372546 3.380303 -0.752849 -0.007758 + 78 O 1 3.381797 3.375717 -0.757513 0.006080 + 79 O 1 3.370098 3.367715 -0.737813 0.002382 + 80 O 1 3.376888 3.385965 -0.762852 -0.009077 + 81 Co 2 6.733266 9.511234 0.755500 -2.777968 + 82 Co 2 6.731758 9.511266 0.756976 -2.779508 + 83 Co 2 6.741621 9.515006 0.743373 -2.773385 + 84 Co 2 6.734313 9.513961 0.751726 -2.779649 + 85 Co 2 6.741118 9.513740 0.745143 -2.772622 + 86 Co 2 6.731083 9.506625 0.762292 -2.775541 + 87 Co 2 6.725972 9.510466 0.763562 -2.784494 + 88 Co 2 6.736906 9.517754 0.745340 -2.780848 + 89 Co 2 6.737012 9.510605 0.752383 -2.773593 + 90 Co 2 6.748197 9.509220 0.742583 -2.761023 + 91 Co 2 6.734949 9.510981 0.754070 -2.776032 + 92 Co 2 6.747073 9.510382 0.742546 -2.763309 + 93 Co 2 6.736468 9.510889 0.752643 -2.774421 + 94 Co 2 6.735932 9.514456 0.749612 -2.778524 + 95 Co 2 6.727041 9.505256 0.767704 -2.778215 + 96 Co 2 6.735490 9.510964 0.753546 -2.775475 + 97 O 1 3.374974 3.375325 -0.750299 -0.000351 + 98 O 1 3.385078 3.372781 -0.757859 0.012297 + 99 O 1 3.388294 3.369858 -0.758151 0.018436 + 100 O 1 3.377308 3.388088 -0.765395 -0.010780 + 101 O 1 3.370063 3.384965 -0.755028 -0.014902 + 102 O 1 3.392448 3.360057 -0.752505 0.032390 + 103 O 1 3.371436 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-0.01527787 0.01549398 -0.01331117 + 407 4 H -0.00245654 -0.00580139 -0.00859312 + 408 1 O 0.01857292 0.00106550 -0.06253095 + 409 4 H -0.00525481 0.00972248 0.04894544 + 410 4 H -0.00840524 0.00254611 0.00331133 + 411 1 O -0.01032474 0.00847961 0.00149040 + 412 4 H 0.00989651 -0.01330293 0.00888224 + 413 4 H -0.00112097 0.00342773 -0.01346618 + 414 1 O 0.04692245 -0.02411433 -0.01567219 + 415 4 H -0.03731956 0.02190645 0.00850303 + 416 4 H -0.00054907 0.00289758 0.00098610 + 417 1 O -0.01047204 -0.03450534 0.00038202 + 418 4 H 0.00120868 0.00916244 -0.00828775 + 419 4 H 0.01106971 0.02075721 0.01187779 + 420 1 O -0.02026212 -0.02581585 0.00592395 + 421 4 H 0.01790992 -0.01108717 0.00287807 + 422 4 H -0.00405556 0.02945617 -0.01705042 + 423 1 O -0.02274327 -0.00511723 -0.00480295 + 424 4 H 0.01490546 0.00020001 -0.00092273 + 425 4 H 0.00160186 0.01099937 0.00058228 + 426 1 O -0.02201093 0.01078466 0.00933885 + 427 4 H 0.01367435 -0.01381728 -0.00590787 + 428 4 H 0.00964539 -0.00134302 -0.00761868 + 429 1 O 0.00055994 0.01556595 0.01567845 + 430 4 H -0.00850925 -0.00639225 -0.00794054 + 431 4 H 0.00052696 -0.01857978 0.00110374 + 432 1 O 0.00273720 -0.00692819 0.00344130 + 433 4 H -0.00328248 0.00857116 0.00364171 + 434 4 H 0.00096289 -0.00085865 -0.01073743 + 435 1 O 0.00414288 -0.00679890 0.02520898 + 436 4 H -0.00649280 -0.00082876 -0.02240266 + 437 4 H -0.00354405 0.00470402 -0.01343531 + 438 1 O -0.00730392 -0.01979310 -0.02211321 + 439 4 H 0.01080673 0.00502675 0.00437489 + 440 4 H -0.00578049 0.01379042 0.01442170 + 441 1 O 0.01777791 0.02410413 0.00758447 + 442 4 H -0.00544905 -0.00670379 -0.01115302 + 443 4 H -0.00300476 -0.00608779 -0.00042543 + 444 1 O -0.00807987 0.00615865 0.00162456 + 445 4 H 0.00734650 0.00004831 0.00303601 + 446 4 H -0.00648295 -0.00318032 -0.00164857 + 447 1 O -0.00787449 -0.00737322 0.01308356 + 448 4 H 0.00738984 0.01307501 -0.01027967 + 449 4 H 0.00193267 0.00327549 -0.00307041 + 450 1 O -0.01263230 -0.00777937 0.01269122 + 451 4 H 0.00557378 0.00395435 -0.00501183 + 452 4 H 0.00434685 0.00269755 -0.00063104 + 453 1 O 0.00222685 -0.01029153 0.02062868 + 454 4 H 0.00968320 0.02604374 -0.01183708 + 455 4 H 0.00619302 -0.01493903 -0.01176932 + 456 1 O 0.01435849 -0.01433448 -0.05130592 + 457 4 H -0.01216556 0.00423337 0.03685016 + 458 4 H 0.00682627 0.00778297 0.00927227 + 459 1 O 0.01643538 -0.03508275 -0.01864533 + 460 4 H -0.02264070 0.02886968 0.02314777 + 461 4 H 0.00673554 0.01261103 0.00013120 + 462 1 O -0.01262913 -0.00892769 -0.00518526 + 463 4 H 0.00674133 -0.00314485 -0.00610318 + 464 4 H 0.01321232 0.01000598 0.00285857 + 465 1 O -0.00855579 0.00975424 0.01899045 + 466 4 H -0.00670860 -0.00924868 -0.02083840 + 467 4 H 0.01690553 -0.00677936 0.00284962 + 468 1 O -0.04448048 0.04541244 0.03387388 + 469 4 H 0.00769259 -0.03299057 -0.00761671 + 470 4 H 0.02925137 -0.01132204 -0.02296221 + 471 1 O 0.02639982 0.02592461 -0.00067476 + 472 4 H -0.01042031 -0.00185847 0.00143417 + 473 4 H -0.01220980 -0.02148718 -0.00684051 + 474 1 O -0.00969993 -0.01183980 0.00283724 + 475 4 H 0.00852856 -0.00771757 0.02149302 + 476 4 H 0.00583473 0.02215216 -0.02110622 + 477 1 O 0.00764921 -0.01225049 0.00366049 + 478 4 H -0.01210211 0.01567526 0.00600789 + 479 4 H -0.00199107 0.00643318 -0.00562828 + 480 1 O 0.00734492 0.00598223 -0.01899588 + 481 4 H 0.00439871 -0.01200001 0.01423176 + 482 4 H -0.00923907 0.00916567 0.00047651 + 483 1 O 0.00523249 0.02574660 0.00488887 + 484 4 H -0.02784860 -0.01966585 -0.00390600 + 485 4 H 0.02127148 -0.00265707 0.00723366 + 486 1 O -0.02419659 -0.02175789 0.02439874 + 487 4 H 0.01593119 0.00415874 -0.00527761 + 488 4 H -0.00705965 0.00886890 -0.02617833 + 489 1 O -0.00188981 -0.01345432 0.00869042 + 490 4 H 0.00010470 0.01447334 0.00847204 + 491 4 H -0.00845421 0.00118358 -0.01684689 + 492 1 O 0.01155338 0.00150502 0.00900496 + 493 4 H 0.00443440 -0.00503895 -0.00498614 + 494 4 H -0.01043990 -0.00438628 0.00224280 + 495 1 O 0.00340572 -0.02184762 0.01145333 + 496 4 H -0.00707820 0.01772025 -0.01517820 + 497 4 H 0.00401542 -0.00013341 0.00597037 + 498 1 O -0.00304430 0.00152129 0.03993609 + 499 4 H -0.00149050 -0.00735774 -0.01075847 + 500 4 H 0.01255444 -0.01002174 -0.03232335 + 501 1 O -0.00521628 0.00613341 -0.04706070 + 502 4 H -0.01438259 0.00086382 0.03032489 + 503 4 H 0.01111175 -0.01023055 0.01228025 + 504 1 O -0.02119399 -0.02258445 0.00640613 + 505 4 H -0.00281374 -0.00456214 0.01634359 + 506 4 H 0.02518026 0.02279006 -0.02021406 + 507 1 O -0.01273239 -0.00879890 0.00088074 + 508 4 H -0.00752594 -0.00554715 0.00684332 + 509 4 H 0.01211846 0.00621659 -0.00597931 + 510 1 O 0.00037853 -0.00276848 0.00476163 + 511 4 H 0.00778912 0.00423014 -0.01969273 + 512 4 H -0.00415330 0.00280228 0.00652996 + 513 1 O 0.02514401 0.00822259 -0.01658125 + 514 4 H -0.02694920 0.00062529 0.01893881 + 515 4 H 0.00477297 -0.01039845 0.00318594 + 516 1 O 0.01869935 -0.01044052 -0.00030788 + 517 4 H -0.01810922 0.01324143 -0.01348112 + 518 4 H 0.00056778 0.00191858 0.01037463 + 519 1 O 0.01400999 -0.02374593 0.02226522 + 520 4 H 0.00104880 -0.00569147 0.00469780 + 521 4 H -0.00679323 0.02343920 -0.02594683 + 522 1 O 0.00633444 0.00179701 0.00646512 + 523 4 H -0.00045769 -0.00438771 -0.00996999 + 524 4 H -0.00397607 0.00421866 0.00091498 + 525 1 O 0.00675787 0.00772527 -0.01543175 + 526 4 H -0.00422751 0.01054106 0.00780071 + 527 4 H 0.00551552 -0.01793843 0.02311301 + 528 1 O -0.00540773 -0.01356667 0.00881557 + 529 4 H 0.00163891 0.00073115 -0.00313592 + 530 4 H 0.01428027 0.01818213 -0.01188349 + 531 1 O -0.00902351 -0.00042826 -0.00120748 + 532 4 H -0.00205894 -0.00158763 -0.00145713 + 533 4 H 0.00711246 -0.00192748 0.00661933 + SUM OF ATOMIC FORCES 0.00431171 -0.00362089 -0.00254285 0.00617801 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 11 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 420.46 382.91 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606482323E+05 -0.126606886096E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00415185 -12556.8795491051 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12575.6001052555 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00259980 -12616.6131261765 -5.97E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.65E+00 3.8 -12639.9207211790 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.65E+00 7.3 0.00165181 -12648.3854865600 -3.18E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.31E+00 3.8 -12646.7032783808 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.31E+00 7.3 0.00104601 -12654.5276410967 -6.14E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.31E+00 3.8 -12656.9827337860 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.31E+00 7.3 0.00077984 -12656.9862683376 -2.46E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.21E+00 3.8 -12657.6470830498 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.21E+00 7.3 0.00071324 -12657.8948737508 -9.09E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.8 -12657.9694848129 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00056701 -12658.2868049733 -3.92E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.23E+00 3.8 -12658.6650964852 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.23E+00 7.3 0.00033866 -12658.8070721632 -5.20E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.33E+00 3.8 -12659.0509383929 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.33E+00 7.4 0.00035388 -12659.0774934105 -2.70E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.11E+00 3.8 -12658.8087452312 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.11E+00 7.3 0.00030619 -12659.1822492457 -1.05E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.24E+00 3.8 -12659.3003769865 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.24E+00 7.3 0.00022560 -12659.3419874745 -1.60E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.26E+00 3.8 -12659.4340544621 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.26E+00 7.4 0.00020557 -12659.4343869951 -9.24E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.15E+00 3.8 -12659.4546736143 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.15E+00 7.3 0.00022528 -12659.4790390535 -4.47E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.20E+00 3.7 -12659.5465959565 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.20E+00 7.3 0.00016469 -12659.5503151215 -7.13E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.27E+00 3.7 -12659.5983880559 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.27E+00 7.3 0.00017800 -12659.6022577172 -5.19E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.15E+00 3.8 -12659.6126102767 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.15E+00 7.3 0.00017641 -12659.6361902739 -3.39E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.22E+00 3.8 -12659.6803833748 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.22E+00 7.3 0.00016423 -12659.6849467380 -4.88E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.17E+00 3.8 -12659.7143436638 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.17E+00 7.3 0.00016519 -12659.7173330943 -3.24E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.19E+00 3.8 -12659.7532237961 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.19E+00 7.3 0.00019673 -12659.7532889737 -3.60E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.7 -12659.7870878110 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00017842 -12659.7919755339 -3.87E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.23E+00 3.7 -12659.8357543562 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.23E+00 7.3 0.00023672 -12659.8415910756 -4.96E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.10E+00 3.8 -12659.8256992710 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.10E+00 7.3 0.00017825 -12659.8832554518 -4.17E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.42E+00 3.8 -12659.9255888954 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.42E+00 7.3 0.00027810 -12659.9796396100 -9.64E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.89E-01 3.8 -12659.3770234676 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.89E-01 7.3 0.00026595 -12660.0272056308 -4.76E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.15E+00 3.8 -12660.0899987554 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.15E+00 7.3 0.00022772 -12660.1023382859 -7.51E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.8 -12660.1595965724 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000401815101 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.61446719974356 + Hartree energy: 5809.48014849551146 + Exchange-correlation energy: -1762.17271088434018 + Dispersion energy: -1.38998649880321 + + DFT+U energy: -0.61237325992336 + + Total energy: -12660.15959657235726 + + outer SCF iter = 1 RMS gradient = 0.23E-03 energy = -12660.1595965724 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00047288 -12660.1596331316 -5.73E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.17E+00 3.8 -12660.3553783048 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.17E+00 7.3 0.00057453 -12660.4130945455 -2.53E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.55E-01 3.7 -12660.0246174677 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.55E-01 7.3 0.00034044 -12660.5241496689 -1.11E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.62E-01 3.8 -12660.5745817582 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.62E-01 7.3 0.00019561 -12660.5752351146 -5.11E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.59E-01 3.8 -12660.5914092320 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.59E-01 7.4 0.00013536 -12660.5914427729 -1.62E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.66E-01 3.7 -12660.5999549474 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.66E-01 7.3 0.00008134 -12660.6000354981 -8.59E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.71E-01 3.7 -12660.6033494323 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.71E-01 7.3 0.00005953 -12660.6033646819 -3.33E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.66E-01 3.7 -12660.6050179552 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.66E-01 7.3 0.00004369 -12660.6050273050 -1.66E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.74E-01 3.8 -12660.6060259468 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.74E-01 7.3 0.00002975 -12660.6060394452 -1.01E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.83E-01 3.8 -12660.6065580955 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.83E-01 7.3 0.00002255 -12660.6065638944 -5.24E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.64E-01 3.7 -12660.6067763281 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.64E-01 7.3 0.00001604 -12660.6067966199 -2.33E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.65E-01 3.7 -12660.6069161113 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.65E-01 7.4 0.00001080 -12660.6069161386 -1.20E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.88E-01 3.7 -12660.6069843133 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.88E-01 7.3 0.00000932 -12660.6069891715 -7.30E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.82E-01 3.7 -12660.6070395730 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.82E-01 7.3 0.00000799 -12660.6070398404 -5.07E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.73E-01 3.7 -12660.6070726482 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.73E-01 7.3 0.00000607 -12660.6070731171 -3.33E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.80E-01 3.7 -12660.6070941081 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.80E-01 7.3 0.00000500 -12660.6070942846 -2.12E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.73E-01 3.7 -12660.6071071137 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.73E-01 7.3 0.00000382 -12660.6071072554 -1.30E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.76E-01 3.8 -12660.6071151882 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.76E-01 7.3 0.00000289 -12660.6071152032 -7.95E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.81E-01 3.7 -12660.6071199878 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.81E-01 7.3 0.00000216 -12660.6071200037 -4.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.67E-01 3.8 -12660.6071221657 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.67E-01 7.3 0.00000160 -12660.6071222524 -2.25E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.73E-01 3.7 -12660.6071235809 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.73E-01 7.3 0.00000126 -12660.6071235885 -1.34E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.83E-01 3.7 -12660.6071245170 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.83E-01 7.3 0.00000101 -12660.6071245319 -9.43E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.74E-01 3.7 -12660.6071250711 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.74E-01 7.3 0.00000078 -12660.6071250792 -5.47E-07 + + *** SCF run converged in 45 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000401815101 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.72549529022217 + Hartree energy: 5809.08408621876879 + Exchange-correlation energy: -1762.33164277109177 + Dispersion energy: -1.38998649880321 + + DFT+U energy: -0.61593569373687 + + Total energy: -12660.60712507918652 + + outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -12660.6071250792 + outer SCF loop converged in 2 iterations or 95 steps + + + Integrated absolute spin density : 180.0158823894 + Ideal and single determinant S**2 : 0.000000 94.551886 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.224668 3.310720 -0.535389 -0.086052 + 2 O 1 3.206600 3.294547 -0.501147 -0.087947 + 3 O 1 3.222948 3.305713 -0.528661 -0.082765 + 4 O 1 3.205310 3.290851 -0.496161 -0.085541 + 5 O 1 3.208163 3.293097 -0.501261 -0.084934 + 6 O 1 3.225302 3.307023 -0.532325 -0.081721 + 7 O 1 3.219935 3.304121 -0.524056 -0.084185 + 8 O 1 3.208541 3.294389 -0.502929 -0.085848 + 9 O 1 3.221034 3.305028 -0.526062 -0.083994 + 10 O 1 3.184062 3.201853 -0.385916 -0.017791 + 11 O 1 3.230387 3.312375 -0.542762 -0.081988 + 12 O 1 3.204642 3.279100 -0.483741 -0.074458 + 13 O 1 3.215652 3.291124 -0.506777 -0.075472 + 14 O 1 3.215395 3.288440 -0.503835 -0.073045 + 15 O 1 3.241336 3.311117 -0.552452 -0.069781 + 16 O 1 3.197744 3.281230 -0.478974 -0.083485 + 17 Co 2 6.700751 9.499579 0.799670 -2.798828 + 18 Co 2 6.734168 9.522087 0.743745 -2.787919 + 19 Co 2 6.704764 9.507323 0.787913 -2.802560 + 20 Co 2 6.710685 9.512860 0.776455 -2.802175 + 21 Co 2 6.715851 9.515191 0.768959 -2.799340 + 22 Co 2 6.684848 9.498846 0.816306 -2.813998 + 23 Co 2 6.717278 9.530609 0.752112 -2.813331 + 24 Co 2 6.702274 9.508867 0.788859 -2.806592 + 25 Co 2 6.743837 9.523884 0.732279 -2.780047 + 26 Co 2 6.719410 9.515480 0.765110 -2.796069 + 27 Co 2 6.688866 9.504322 0.806813 -2.815456 + 28 Co 2 6.703733 9.505785 0.790482 -2.802052 + 29 Co 2 6.712328 9.508640 0.779031 -2.796312 + 30 Co 2 6.716064 9.517914 0.766022 -2.801850 + 31 Co 2 6.716237 9.522538 0.761225 -2.806301 + 32 Co 2 6.709903 9.512818 0.777279 -2.802915 + 33 O 1 3.380564 3.378142 -0.758707 0.002422 + 34 O 1 3.343550 3.391095 -0.734645 -0.047544 + 35 O 1 3.378867 3.377987 -0.756853 0.000880 + 36 O 1 3.388649 3.371327 -0.759975 0.017322 + 37 O 1 3.375998 3.382459 -0.758457 -0.006461 + 38 O 1 3.376304 3.388928 -0.765231 -0.012624 + 39 O 1 3.388560 3.362753 -0.751314 0.025807 + 40 O 1 3.374473 3.389750 -0.764223 -0.015278 + 41 O 1 3.386073 3.368617 -0.754690 0.017456 + 42 O 1 3.380302 3.382214 -0.762515 -0.001912 + 43 O 1 3.375073 3.386799 -0.761872 -0.011726 + 44 O 1 3.380875 3.382811 -0.763686 -0.001936 + 45 O 1 3.394530 3.374480 -0.769011 0.020050 + 46 O 1 3.389026 3.372345 -0.761371 0.016680 + 47 O 1 3.377813 3.377999 -0.755812 -0.000187 + 48 O 1 3.379033 3.371970 -0.751002 0.007063 + 49 Co 3 9.513573 6.731447 0.754980 2.782126 + 50 Co 3 9.513384 6.742800 0.743816 2.770585 + 51 Co 3 9.510211 6.727800 0.761989 2.782411 + 52 Co 3 9.512178 6.741163 0.746660 2.771015 + 53 Co 3 9.503846 6.738494 0.757660 2.765352 + 54 Co 3 9.512406 6.736080 0.751514 2.776326 + 55 Co 3 9.506040 6.726432 0.767528 2.779608 + 56 Co 3 9.512677 6.736278 0.751045 2.776400 + 57 Co 3 9.508777 6.742066 0.749157 2.766712 + 58 Co 3 9.516293 6.745490 0.738217 2.770803 + 59 Co 3 9.515429 6.745517 0.739053 2.769912 + 60 Co 3 9.514247 6.731222 0.754532 2.783025 + 61 Co 3 9.511420 6.741710 0.746870 2.769711 + 62 Co 3 9.509407 6.724573 0.766020 2.784834 + 63 Co 3 9.511540 6.734012 0.754448 2.777529 + 64 Co 3 9.508052 6.720711 0.771237 2.787340 + 65 O 1 3.365167 3.376716 -0.741883 -0.011549 + 66 O 1 3.375123 3.372443 -0.747567 0.002680 + 67 O 1 3.373615 3.370106 -0.743721 0.003509 + 68 O 1 3.383074 3.369056 -0.752130 0.014018 + 69 O 1 3.359971 3.389804 -0.749775 -0.029833 + 70 O 1 3.377408 3.392403 -0.769811 -0.014995 + 71 O 1 3.383156 3.371670 -0.754827 0.011486 + 72 O 1 3.367097 3.384631 -0.751729 -0.017534 + 73 O 1 3.385193 3.376152 -0.761345 0.009041 + 74 O 1 3.377693 3.379860 -0.757553 -0.002167 + 75 O 1 3.377767 3.368723 -0.746490 0.009044 + 76 O 1 3.372803 3.388874 -0.761677 -0.016070 + 77 O 1 3.380447 3.376041 -0.756488 0.004406 + 78 O 1 3.368461 3.384558 -0.753019 -0.016098 + 79 O 1 3.371889 3.362344 -0.734234 0.009545 + 80 O 1 3.377780 3.389598 -0.767377 -0.011818 + 81 Co 2 6.729349 9.506766 0.763885 -2.777416 + 82 Co 2 6.730233 9.509857 0.759909 -2.779624 + 83 Co 2 6.736760 9.508078 0.755162 -2.771319 + 84 Co 2 6.738344 9.516555 0.745101 -2.778212 + 85 Co 2 6.724745 9.508018 0.767237 -2.783272 + 86 Co 2 6.744146 9.509801 0.746053 -2.765655 + 87 Co 2 6.732915 9.514881 0.752205 -2.781966 + 88 Co 2 6.727188 9.517211 0.755601 -2.790023 + 89 Co 2 6.727888 9.509078 0.763034 -2.781190 + 90 Co 2 6.738219 9.509540 0.752241 -2.771321 + 91 Co 2 6.737713 9.508960 0.753327 -2.771247 + 92 Co 2 6.748861 9.512450 0.738689 -2.763589 + 93 Co 2 6.746268 9.515983 0.737748 -2.769715 + 94 Co 2 6.741795 9.514042 0.744162 -2.772247 + 95 Co 2 6.731681 9.513541 0.754778 -2.781860 + 96 Co 2 6.744190 9.514569 0.741241 -2.770378 + 97 O 1 3.359579 3.379477 -0.739056 -0.019899 + 98 O 1 3.379204 3.371381 -0.750585 0.007822 + 99 O 1 3.393035 3.380152 -0.773187 0.012883 + 100 O 1 3.375087 3.383499 -0.758586 -0.008413 + 101 O 1 3.381506 3.383494 -0.764999 -0.001988 + 102 O 1 3.367260 3.387926 -0.755186 -0.020666 + 103 O 1 3.378282 3.383611 -0.761893 -0.005329 + 104 O 1 3.377957 3.385043 -0.763000 -0.007086 + 105 O 1 3.397767 3.352335 -0.750102 0.045432 + 106 O 1 3.379941 3.365884 -0.745826 0.014057 + 107 O 1 3.373164 3.384202 -0.757366 -0.011038 + 108 O 1 3.385321 3.372455 -0.757776 0.012866 + 109 O 1 3.375570 3.389752 -0.765322 -0.014182 + 110 O 1 3.378561 3.377422 -0.755983 0.001139 + 111 O 1 3.388181 3.382889 -0.771070 0.005292 + 112 O 1 3.377639 3.360230 -0.737869 0.017408 + 113 Co 3 9.520041 6.716385 0.763574 2.803656 + 114 Co 3 9.521565 6.722966 0.755469 2.798599 + 115 Co 3 9.517842 6.725637 0.756521 2.792205 + 116 Co 3 9.511944 6.708700 0.779355 2.803244 + 117 Co 3 9.512443 6.698316 0.789241 2.814127 + 118 Co 3 9.520086 6.729743 0.750171 2.790343 + 119 Co 3 9.509899 6.703341 0.786759 2.806558 + 120 Co 3 9.513782 6.718588 0.767630 2.795195 + 121 Co 3 9.517614 6.710135 0.772251 2.807480 + 122 Co 3 9.515179 6.720023 0.764798 2.795156 + 123 Co 3 9.515727 6.716743 0.767529 2.798984 + 124 Co 3 9.518092 6.713679 0.768230 2.804413 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H -0.00801400 -0.00113051 0.00659271 + 431 4 H 0.00372250 -0.02686513 0.00147331 + 432 1 O -0.01987523 -0.00715100 0.01778368 + 433 4 H 0.01141872 0.00987416 -0.01750267 + 434 4 H 0.00378427 -0.00061899 0.00045728 + 435 1 O 0.00119786 0.00559081 0.00152335 + 436 4 H -0.00492877 -0.01593220 -0.00089812 + 437 4 H 0.00002306 0.00732430 -0.00424191 + 438 1 O 0.00776592 -0.01576184 -0.01670755 + 439 4 H -0.00753197 0.00507027 0.00450140 + 440 4 H -0.00128352 0.01308271 0.01673113 + 441 1 O -0.00573251 0.01291106 0.00974202 + 442 4 H 0.00309382 0.00302273 0.00231214 + 443 4 H -0.00074922 -0.01680076 -0.00771146 + 444 1 O 0.02100668 0.00214428 -0.05841277 + 445 4 H -0.01167292 0.01388772 0.01767250 + 446 4 H 0.00570199 -0.02204978 0.03373015 + 447 1 O -0.01229348 -0.00436231 0.00842568 + 448 4 H 0.00806766 0.01358292 -0.00655686 + 449 4 H 0.00125697 -0.00778526 -0.00749913 + 450 1 O 0.02185285 -0.00121729 -0.02043123 + 451 4 H -0.00716878 -0.00293262 0.02046562 + 452 4 H -0.01550564 0.00153525 -0.00095961 + 453 1 O 0.00887776 -0.00352873 -0.03077590 + 454 4 H 0.00496122 0.00385362 -0.00495841 + 455 4 H -0.01072579 0.00143674 0.02096694 + 456 1 O -0.00020315 0.00208629 0.04535414 + 457 4 H 0.00973480 -0.00959521 -0.01744725 + 458 4 H -0.01516577 0.00075951 -0.01348909 + 459 1 O 0.02212546 0.00008375 -0.01301541 + 460 4 H -0.02454531 -0.00638591 0.01729521 + 461 4 H 0.00110725 0.01261501 0.00377932 + 462 1 O 0.02060271 0.01206459 0.00935196 + 463 4 H -0.01738906 0.00017839 -0.00853816 + 464 4 H -0.00490792 -0.00445302 -0.00597766 + 465 1 O 0.01644033 -0.00555532 0.00382451 + 466 4 H -0.00967537 0.00440053 0.00434438 + 467 4 H -0.00110171 0.00421592 -0.01867001 + 468 1 O -0.01565715 0.02722858 -0.00916954 + 469 4 H 0.00017080 -0.02356836 0.01965949 + 470 4 H 0.00857493 0.00326515 -0.00139742 + 471 1 O 0.00556913 -0.00560280 0.00284203 + 472 4 H -0.00736112 -0.00076353 -0.00570309 + 473 4 H -0.00047581 0.01058093 0.00192759 + 474 1 O -0.00626864 0.01099320 -0.01913497 + 475 4 H 0.00656387 0.00321673 0.00476037 + 476 4 H -0.00462661 -0.00864645 0.01195934 + 477 1 O 0.01252853 -0.01825757 0.01524480 + 478 4 H -0.00670426 0.01509074 0.00066906 + 479 4 H -0.01689847 0.00557296 -0.00660853 + 480 1 O 0.00602317 -0.01835287 0.01107113 + 481 4 H 0.00251595 0.00706030 -0.01477885 + 482 4 H -0.00167816 0.01024756 -0.00106733 + 483 1 O -0.02019442 -0.00780134 -0.00144039 + 484 4 H 0.01438372 -0.00714186 0.00307308 + 485 4 H 0.00468653 0.00113216 0.00230330 + 486 1 O -0.01283235 -0.00002465 0.01785565 + 487 4 H 0.00736942 -0.01091332 0.00482848 + 488 4 H 0.01061255 0.01102763 -0.02385313 + 489 1 O 0.01677652 -0.00208309 0.00832602 + 490 4 H -0.00026520 -0.00190253 -0.01543735 + 491 4 H -0.01326167 0.00531110 0.00168660 + 492 1 O -0.04187164 -0.04619551 0.02467389 + 493 4 H 0.02004580 0.04040128 -0.03640976 + 494 4 H 0.02530739 -0.00326272 0.00617554 + 495 1 O 0.00355194 -0.00656987 -0.00910401 + 496 4 H 0.00384071 -0.00363613 0.01652778 + 497 4 H -0.00925368 0.01436891 -0.00211998 + 498 1 O 0.00318320 -0.03178992 0.02103524 + 499 4 H 0.00270882 0.03186006 -0.02086586 + 500 4 H -0.00700372 0.00084942 0.01668947 + 501 1 O 0.01752315 -0.02306512 0.07134822 + 502 4 H 0.00584428 0.00093615 -0.06015177 + 503 4 H -0.02124781 0.02126803 -0.01082376 + 504 1 O -0.01430330 0.00972025 -0.00324567 + 505 4 H 0.02298567 -0.00845196 0.00209765 + 506 4 H -0.00889271 -0.00229164 0.00346598 + 507 1 O 0.00151425 -0.01506952 -0.00408800 + 508 4 H -0.01058858 -0.00109166 -0.00300152 + 509 4 H 0.00703039 0.01446736 -0.00453561 + 510 1 O -0.00073951 0.01227569 -0.00163231 + 511 4 H 0.00405169 -0.00620441 0.00560406 + 512 4 H -0.00558440 0.00326479 0.00169745 + 513 1 O 0.02133208 -0.02360820 0.03314370 + 514 4 H -0.01551713 0.02345711 -0.01367575 + 515 4 H -0.00174363 -0.00227722 -0.01175295 + 516 1 O -0.01286877 -0.00421660 -0.01423544 + 517 4 H 0.00334520 -0.00441248 0.00113930 + 518 4 H 0.00267656 0.00344129 0.00955892 + 519 1 O 0.00023696 -0.01648983 0.01867000 + 520 4 H -0.00985305 -0.00975820 0.00862691 + 521 4 H 0.00933733 0.02111474 -0.02235650 + 522 1 O 0.01447652 0.02764630 -0.01411150 + 523 4 H -0.00183885 -0.01593244 0.01376273 + 524 4 H -0.00991188 -0.00267672 0.00272645 + 525 1 O -0.00298606 0.00855703 0.01135355 + 526 4 H 0.01065557 -0.00812361 -0.00176024 + 527 4 H -0.01247027 0.01105946 -0.01251378 + 528 1 O 0.00727192 0.01547025 -0.01081315 + 529 4 H -0.00178692 -0.00074377 -0.00618346 + 530 4 H -0.00638639 -0.01223533 0.01064025 + 531 1 O 0.02841332 0.00035450 -0.00391532 + 532 4 H -0.00915540 -0.00478767 -0.00664848 + 533 4 H -0.02068596 0.00538045 0.00519731 + SUM OF ATOMIC FORCES 0.01149492 -0.00268927 -0.00078144 0.01183115 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 12 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 546.11 397.75 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606071254E+05 -0.126606812019E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00426045 -12563.9644468177 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.7 -12583.4301741118 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00253764 -12623.5790877509 -5.96E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.48E+00 3.7 -12643.1513390200 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.48E+00 7.3 0.00191448 -12647.0864290778 -2.35E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.26E+00 3.8 -12649.4538787143 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.26E+00 7.4 0.00117109 -12654.7548274910 -7.67E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.30E+00 3.8 -12657.6396911067 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.30E+00 7.3 0.00069768 -12657.6662050472 -2.91E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.30E+00 3.8 -12658.6668447686 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.30E+00 7.4 0.00050329 -12658.6669390112 -1.00E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.33E+00 3.7 -12659.2531969297 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.33E+00 7.3 0.00033675 -12659.2581531469 -5.91E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.32E+00 3.7 -12659.5178341335 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.32E+00 7.3 0.00026966 -12659.5179935576 -2.60E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.37E+00 3.7 -12659.7035201511 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.37E+00 7.3 0.00022787 -12659.7066689716 -1.89E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.41E+00 3.7 -12659.8570282295 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.41E+00 7.3 0.00024385 -12659.8566525032 -1.50E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.33E+00 3.7 -12659.9758947810 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.33E+00 7.3 0.00025290 -12659.9908544347 -1.34E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.32E+00 3.7 -12660.1362745859 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.32E+00 7.3 0.00023294 -12660.1361036469 -1.45E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.27E+00 3.7 -12660.2454652851 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.27E+00 7.3 0.00022951 -12660.2584656766 -1.22E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.22E+00 3.7 -12660.3260828775 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.22E+00 7.3 0.00024558 -12660.3321663851 -7.37E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.18E+00 3.7 -12660.4069066807 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.18E+00 7.3 0.00015379 -12660.4090095505 -7.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.43E+00 3.7 -12660.4579036818 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.43E+00 7.3 0.00013075 -12660.4805795594 -7.16E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.37E+00 3.7 -12660.5224332491 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.37E+00 7.3 0.00011428 -12660.5235614209 -4.30E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.35E+00 3.7 -12660.5562747586 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.35E+00 7.3 0.00008914 -12660.5563629337 -3.28E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.32E+00 3.8 -12660.5745263879 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.32E+00 7.3 0.00008823 -12660.5746869892 -1.83E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.28E+00 3.7 -12660.5898625324 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.28E+00 7.3 0.00006841 -12660.5902054524 -1.55E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.28E+00 3.7 -12660.5995849620 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.28E+00 7.3 0.00006457 -12660.5995856301 -9.38E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.22E+00 3.7 -12660.6054624466 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.22E+00 7.3 0.00005279 -12660.6060244558 -6.44E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.24E+00 3.7 -12660.6106819548 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.24E+00 7.3 0.00004113 -12660.6107135412 -4.69E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.31E+00 3.7 -12660.6142337420 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.31E+00 7.3 0.00003450 -12660.6144320362 -3.72E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.32E+00 3.8 -12660.6171503397 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.32E+00 7.3 0.00003262 -12660.6171562866 -2.72E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.22E+00 3.7 -12660.6184386029 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000409191455 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.48845371679272 + Hartree energy: 5809.26836870948318 + Exchange-correlation energy: -1762.27218587048355 + Dispersion energy: -1.38808635160794 + + DFT+U energy: -0.63584725631932 + + Total energy: -12660.61843860291447 + + outer SCF iter = 1 RMS gradient = 0.33E-04 energy = -12660.6184386029 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00006502 -12660.6188188441 -1.66E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.17E+00 3.6 -12660.6225072921 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.17E+00 7.1 0.00008890 -12660.6239168915 -5.10E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.62E-01 3.6 -12660.6171103736 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.62E-01 7.2 0.00005254 -12660.6274299133 -3.51E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.51E-01 3.6 -12660.6283771413 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.51E-01 7.1 0.00002388 -12660.6284293157 -9.99E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.59E-01 3.6 -12660.6286651794 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.59E-01 7.1 0.00001564 -12660.6286701037 -2.41E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.64E-01 3.6 -12660.6287810281 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.64E-01 7.1 0.00001041 -12660.6287816482 -1.12E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.72E-01 3.6 -12660.6288369122 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.72E-01 7.1 0.00000778 -12660.6288376816 -5.60E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.64E-01 3.6 -12660.6288650996 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.64E-01 7.1 0.00000522 -12660.6288655240 -2.78E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.56E-01 3.6 -12660.6288762324 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.56E-01 7.1 0.00000310 -12660.6288764674 -1.09E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.60E-01 3.6 -12660.6288805693 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.60E-01 7.1 0.00000210 -12660.6288805860 -4.12E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.67E-01 3.6 -12660.6288826759 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.67E-01 7.1 0.00000143 -12660.6288826978 -2.11E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.66E-01 3.6 -12660.6288836662 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.66E-01 7.1 0.00000100 -12660.6288836663 -9.68E-07 + + *** SCF run converged in 23 steps *** + + + Electronic density on regular grids: -2552.0000000007 -0.0000000007 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000007 + Total charge density g-space grids: -0.0000000007 + + Overlap energy of the core charge distribution: 0.00000409191455 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.45551608887308 + Hartree energy: 5809.28619944954607 + Exchange-correlation energy: -1762.26786286114839 + Dispersion energy: -1.38808635160794 + + DFT+U energy: -0.63550844114501 + + Total energy: -12660.62888366626066 + + outer SCF iter = 2 RMS gradient = 0.10E-05 energy = -12660.6288836663 + outer SCF loop converged in 2 iterations or 73 steps + + + Integrated absolute spin density : 179.9815957623 + Ideal and single determinant S**2 : 0.000000 94.536252 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.197239 3.283080 -0.480320 -0.085841 + 2 O 1 3.219286 3.301256 -0.520543 -0.081970 + 3 O 1 3.201477 3.291820 -0.493297 -0.090343 + 4 O 1 3.227294 3.320456 -0.547750 -0.093162 + 5 O 1 3.209383 3.290033 -0.499416 -0.080650 + 6 O 1 3.224576 3.310946 -0.535522 -0.086370 + 7 O 1 3.212614 3.297950 -0.510564 -0.085336 + 8 O 1 3.220909 3.301846 -0.522754 -0.080937 + 9 O 1 3.249295 3.319724 -0.569019 -0.070428 + 10 O 1 3.117696 3.131150 -0.248846 -0.013454 + 11 O 1 3.228035 3.298007 -0.526042 -0.069972 + 12 O 1 3.220488 3.294126 -0.514614 -0.073637 + 13 O 1 3.234250 3.291972 -0.526222 -0.057722 + 14 O 1 3.202020 3.290418 -0.492437 -0.088398 + 15 O 1 3.194714 3.264726 -0.459439 -0.070012 + 16 O 1 3.234503 3.306223 -0.540725 -0.071720 + 17 Co 2 6.693226 9.502606 0.804168 -2.809380 + 18 Co 2 6.713373 9.512544 0.774083 -2.799171 + 19 Co 2 6.694773 9.507344 0.797883 -2.812571 + 20 Co 2 6.719746 9.516649 0.763605 -2.796902 + 21 Co 2 6.707090 9.514806 0.778104 -2.807716 + 22 Co 2 6.710336 9.513948 0.775716 -2.803612 + 23 Co 2 6.703181 9.526266 0.770553 -2.823085 + 24 Co 2 6.719685 9.514851 0.765464 -2.795165 + 25 Co 2 6.706898 9.516697 0.776405 -2.809799 + 26 Co 2 6.728070 9.524912 0.747018 -2.796843 + 27 Co 2 6.754325 9.537878 0.707798 -2.783553 + 28 Co 2 6.736169 9.524337 0.739493 -2.788168 + 29 Co 2 6.708778 9.509254 0.781968 -2.800477 + 30 Co 2 6.726478 9.515758 0.757764 -2.789280 + 31 Co 2 6.693148 9.511474 0.795378 -2.818326 + 32 Co 2 6.709154 9.512483 0.778363 -2.803329 + 33 O 1 3.397783 3.369669 -0.767452 0.028114 + 34 O 1 3.360236 3.386822 -0.747057 -0.026586 + 35 O 1 3.380929 3.381220 -0.762149 -0.000291 + 36 O 1 3.380044 3.370414 -0.750457 0.009630 + 37 O 1 3.372993 3.377983 -0.750975 -0.004990 + 38 O 1 3.369911 3.382043 -0.751954 -0.012132 + 39 O 1 3.386233 3.370129 -0.756362 0.016104 + 40 O 1 3.381293 3.375146 -0.756439 0.006148 + 41 O 1 3.358179 3.386700 -0.744879 -0.028521 + 42 O 1 3.388082 3.372109 -0.760191 0.015973 + 43 O 1 3.376042 3.385284 -0.761326 -0.009242 + 44 O 1 3.362911 3.372418 -0.735329 -0.009506 + 45 O 1 3.359656 3.376405 -0.736061 -0.016749 + 46 O 1 3.350700 3.396697 -0.747397 -0.045997 + 47 O 1 3.391813 3.379951 -0.771764 0.011862 + 48 O 1 3.388214 3.381831 -0.770045 0.006382 + 49 Co 3 9.513147 6.743622 0.743231 2.769525 + 50 Co 3 9.507884 6.735497 0.756619 2.772388 + 51 Co 3 9.516351 6.739091 0.744558 2.777260 + 52 Co 3 9.509275 6.733533 0.757192 2.775742 + 53 Co 3 9.514701 6.735037 0.750261 2.779664 + 54 Co 3 9.512186 6.736610 0.751204 2.775576 + 55 Co 3 9.511467 6.742753 0.745781 2.768714 + 56 Co 3 9.504354 6.724965 0.770681 2.779389 + 57 Co 3 9.510842 6.742614 0.746544 2.768229 + 58 Co 3 9.507075 6.735078 0.757848 2.771997 + 59 Co 3 9.513387 6.740821 0.745792 2.772566 + 60 Co 3 9.510732 6.733696 0.755572 2.777036 + 61 Co 3 9.517761 6.740658 0.741581 2.777103 + 62 Co 3 9.515115 6.738554 0.746331 2.776562 + 63 Co 3 9.513888 6.736764 0.749347 2.777124 + 64 Co 3 9.508536 6.727581 0.763883 2.780954 + 65 O 1 3.364144 3.377291 -0.741435 -0.013147 + 66 O 1 3.387429 3.369669 -0.757098 0.017760 + 67 O 1 3.379873 3.379960 -0.759834 -0.000087 + 68 O 1 3.374488 3.375652 -0.750140 -0.001164 + 69 O 1 3.375569 3.389079 -0.764648 -0.013510 + 70 O 1 3.366966 3.379144 -0.746110 -0.012178 + 71 O 1 3.386232 3.370621 -0.756852 0.015611 + 72 O 1 3.383149 3.365101 -0.748250 0.018048 + 73 O 1 3.380208 3.376942 -0.757149 0.003266 + 74 O 1 3.340149 3.373784 -0.713933 -0.033636 + 75 O 1 3.379861 3.372534 -0.752395 0.007327 + 76 O 1 3.372474 3.383105 -0.755578 -0.010631 + 77 O 1 3.386629 3.369354 -0.755983 0.017275 + 78 O 1 3.390029 3.362135 -0.752164 0.027894 + 79 O 1 3.370462 3.383084 -0.753546 -0.012622 + 80 O 1 3.385253 3.372546 -0.757799 0.012707 + 81 Co 2 6.741767 9.512212 0.746022 -2.770445 + 82 Co 2 6.730578 9.511095 0.758327 -2.780517 + 83 Co 2 6.737033 9.505128 0.757840 -2.768095 + 84 Co 2 6.733504 9.512301 0.754195 -2.778797 + 85 Co 2 6.732853 9.509648 0.757500 -2.776795 + 86 Co 2 6.733824 9.508915 0.757261 -2.775091 + 87 Co 2 6.739539 9.512229 0.748231 -2.772690 + 88 Co 2 6.725687 9.505710 0.768603 -2.780023 + 89 Co 2 6.733449 9.508057 0.758494 -2.774608 + 90 Co 2 6.749375 9.515372 0.735253 -2.765996 + 91 Co 2 6.758508 9.518404 0.723089 -2.759896 + 92 Co 2 6.736184 9.514366 0.749449 -2.778182 + 93 Co 2 6.725475 9.508568 0.765958 -2.783093 + 94 Co 2 6.729957 9.506575 0.763468 -2.776618 + 95 Co 2 6.745415 9.511299 0.743286 -2.765883 + 96 Co 2 6.732640 9.516855 0.750505 -2.784215 + 97 O 1 3.372205 3.393341 -0.765546 -0.021136 + 98 O 1 3.387402 3.374534 -0.761936 0.012869 + 99 O 1 3.366345 3.379667 -0.746012 -0.013323 + 100 O 1 3.380523 3.380899 -0.761423 -0.000376 + 101 O 1 3.372784 3.373699 -0.746483 -0.000915 + 102 O 1 3.375297 3.376047 -0.751344 -0.000750 + 103 O 1 3.375724 3.396042 -0.771766 -0.020318 + 104 O 1 3.383371 3.379598 -0.762969 0.003773 + 105 O 1 3.379268 3.373711 -0.752979 0.005557 + 106 O 1 3.372782 3.383650 -0.756432 -0.010868 + 107 O 1 3.378875 3.379247 -0.758122 -0.000372 + 108 O 1 3.367277 3.385666 -0.752943 -0.018389 + 109 O 1 3.378996 3.384206 -0.763202 -0.005210 + 110 O 1 3.384881 3.381473 -0.766354 0.003409 + 111 O 1 3.383987 3.352619 -0.736606 0.031368 + 112 O 1 3.387582 3.376467 -0.764049 0.011114 + 113 Co 3 9.515193 6.705012 0.779794 2.810181 + 114 Co 3 9.517627 6.723313 0.759060 2.794315 + 115 Co 3 9.510596 6.698552 0.790853 2.812044 + 116 Co 3 9.510855 6.700119 0.789026 2.810736 + 117 Co 3 9.509758 6.699404 0.790838 2.810354 + 118 Co 3 9.519269 6.726786 0.753945 2.792482 + 119 Co 3 9.516735 6.698321 0.784944 2.818413 + 120 Co 3 9.512040 6.706795 0.781165 2.805245 + 121 Co 3 9.516254 6.722622 0.761125 2.793632 + 122 Co 3 9.511265 6.702190 0.786546 2.809075 + 123 Co 3 9.512871 6.706912 0.780217 2.805958 + 124 Co 3 9.506185 6.708983 0.784832 2.797202 + 125 Co 3 9.510356 6.712580 0.777063 2.797776 + 126 Co 3 9.518736 6.714280 0.766984 2.804455 + 127 Co 3 9.517346 6.716319 0.766335 2.801027 + 128 Co 3 9.524813 6.732393 0.742793 2.792420 + 129 O 1 3.269728 3.188088 -0.457816 0.081640 + 130 O 1 3.315140 3.232353 -0.547493 0.082787 + 131 O 1 3.296867 3.233213 -0.530080 0.063655 + 132 O 1 3.306233 3.252345 -0.558579 0.053888 + 133 O 1 3.275161 3.200305 -0.475465 0.074856 + 134 O 1 3.306280 3.221469 -0.527750 0.084811 + 135 O 1 3.287715 3.195912 -0.483628 0.091803 + 136 O 1 3.286992 3.198463 -0.485455 0.088530 + 137 O 1 3.298458 3.217437 -0.515894 0.081021 + 138 O 1 3.289510 3.223636 -0.513146 0.065875 + 139 O 1 3.294568 3.211272 -0.505840 0.083296 + 140 O 1 3.293073 3.208234 -0.501307 0.084839 + 141 O 1 3.288646 3.211531 -0.500176 0.077115 + 142 O 1 3.331085 3.264572 -0.595657 0.066513 + 143 O 1 3.303508 3.234758 -0.538266 0.068750 + 144 O 1 3.299283 3.233303 -0.532586 0.065980 + 145 H 4 0.424512 0.428697 0.146791 -0.004185 + 146 H 4 0.425024 0.430047 0.144929 -0.005022 + 147 H 4 0.426666 0.429773 0.143561 -0.003107 + 148 H 4 0.414710 0.423654 0.161637 -0.008944 + 149 H 4 0.421172 0.428096 0.150732 -0.006924 + 150 H 4 0.431791 0.436685 0.131523 -0.004894 + 151 H 4 0.415887 0.420733 0.163380 -0.004846 + 152 H 4 0.428592 0.432358 0.139050 -0.003766 + 153 H 4 0.420544 0.426940 0.152517 -0.006396 + 154 H 4 0.423097 0.425015 0.151888 -0.001918 + 155 H 4 0.433442 0.437417 0.129141 -0.003975 + 156 H 4 0.428680 0.434368 0.136951 -0.005688 + 157 H 4 0.428162 0.435280 0.136558 -0.007117 + 158 H 4 0.430753 0.438567 0.130680 -0.007814 + 159 H 4 0.428719 0.437668 0.133613 -0.008949 + 160 H 4 0.415131 0.421206 0.163663 -0.006075 + 161 H 4 0.440943 0.437545 0.121512 0.003398 + 162 H 4 0.436557 0.431286 0.132157 0.005270 + 163 H 4 0.440301 0.435764 0.123935 0.004537 + 164 H 4 0.432078 0.421147 0.146776 0.010931 + 165 H 4 0.453058 0.445868 0.101074 0.007191 + 166 H 4 0.421440 0.416845 0.161715 0.004595 + 167 H 4 0.427878 0.424659 0.147463 0.003219 + 168 H 4 0.432569 0.425477 0.141953 0.007092 + 169 H 4 0.436330 0.425626 0.138044 0.010703 + 170 H 4 0.443644 0.434522 0.121835 0.009122 + 171 H 4 0.437379 0.427902 0.134720 0.009477 + 172 H 4 0.442882 0.435664 0.121453 0.007218 + 173 H 4 0.430875 0.425555 0.143570 0.005320 + 174 H 4 0.424049 0.415293 0.160658 0.008756 + 175 H 4 0.434586 0.424843 0.140571 0.009743 + 176 H 4 0.429010 0.423480 0.147510 0.005530 + 177 O 1 3.174273 3.172149 -0.346422 0.002125 + 178 H 4 0.423342 0.423242 0.153416 0.000100 + 179 H 4 0.428638 0.426601 0.144761 0.002037 + 180 O 1 3.158431 3.158444 -0.316874 -0.000013 + 181 H 4 0.407974 0.407976 0.184050 -0.000001 + 182 H 4 0.420017 0.420019 0.159965 -0.000002 + 183 O 1 3.160634 3.158564 -0.319198 0.002071 + 184 H 4 0.425585 0.425521 0.148894 0.000063 + 185 H 4 0.427953 0.426120 0.145927 0.001833 + 186 O 1 3.161883 3.161786 -0.323670 0.000097 + 187 H 4 0.419086 0.419064 0.161849 0.000022 + 188 H 4 0.435038 0.435009 0.129953 0.000028 + 189 O 1 3.134718 3.134718 -0.269436 0.000000 + 190 H 4 0.415659 0.415659 0.168683 -0.000000 + 191 H 4 0.426012 0.426012 0.147977 -0.000000 + 192 O 1 3.128583 3.128583 -0.257166 0.000000 + 193 H 4 0.427822 0.427822 0.144356 -0.000000 + 194 H 4 0.424061 0.424061 0.151878 -0.000000 + 195 O 1 3.160567 3.160567 -0.321135 -0.000000 + 196 H 4 0.410134 0.410134 0.179731 -0.000000 + 197 H 4 0.408266 0.408266 0.183469 0.000000 + 198 O 1 3.167357 3.166743 -0.334100 0.000614 + 199 H 4 0.439167 0.439160 0.121673 0.000007 + 200 H 4 0.431716 0.431602 0.136683 0.000114 + 201 O 1 3.163242 3.163266 -0.326507 -0.000024 + 202 H 4 0.412950 0.412951 0.174099 -0.000000 + 203 H 4 0.430782 0.430783 0.138435 -0.000001 + 204 O 1 3.165690 3.165684 -0.331374 0.000006 + 205 H 4 0.423082 0.423067 0.153852 0.000015 + 206 H 4 0.416466 0.416466 0.167068 0.000000 + 207 O 1 3.198525 3.198527 -0.397052 -0.000002 + 208 H 4 0.416584 0.416584 0.166832 -0.000000 + 209 H 4 0.413384 0.413384 0.173232 0.000000 + 210 O 1 3.166200 3.166200 -0.332399 0.000000 + 211 H 4 0.426062 0.426062 0.147875 -0.000000 + 212 H 4 0.422817 0.422817 0.154366 -0.000000 + 213 O 1 3.122366 3.124039 -0.246405 -0.001673 + 214 H 4 0.426547 0.428486 0.144967 -0.001939 + 215 H 4 0.438755 0.438758 0.122488 -0.000003 + 216 O 1 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0.00768739 0.00399534 + 526 4 H 0.00390746 0.00146566 0.00071303 + 527 4 H -0.00451894 -0.01015362 -0.00130571 + 528 1 O 0.01233869 -0.00644215 -0.02367855 + 529 4 H 0.01007281 0.00615557 0.01419618 + 530 4 H -0.02392824 0.00094933 0.00731007 + 531 1 O 0.01485168 0.00027600 -0.00991115 + 532 4 H -0.00696803 -0.00358955 -0.00587291 + 533 4 H -0.00712266 0.00222800 0.00831797 + SUM OF ATOMIC FORCES 0.00441928 -0.00314346 0.00049386 0.00544567 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 13 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 419.91 399.59 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606288842E+05 -0.126606768421E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00423535 -12551.4054584356 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12570.7930160384 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00268536 -12612.9902014540 -6.16E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.57E+00 3.7 -12636.7758929844 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.57E+00 7.3 0.00175230 -12644.8116127455 -3.18E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.32E+00 3.8 -12647.3618077409 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.32E+00 7.3 0.00129207 -12652.6346194541 -7.82E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.33E+00 3.8 -12656.5913792816 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.33E+00 7.3 0.00077907 -12656.5877148843 -3.95E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.31E+00 3.8 -12657.9002095045 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.31E+00 7.3 0.00052170 -12657.9059719011 -1.32E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.37E+00 3.7 -12658.6005193219 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.37E+00 7.3 0.00035132 -12658.6176554437 -7.12E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.38E+00 3.7 -12658.9546710253 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.38E+00 7.3 0.00025662 -12658.9551023549 -3.37E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.43E+00 3.8 -12659.1532230019 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.43E+00 7.3 0.00021619 -12659.1551222352 -2.00E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.36E+00 3.7 -12659.2693707510 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.36E+00 7.3 0.00017865 -12659.2738771457 -1.19E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.34E+00 3.7 -12659.3500199997 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.34E+00 7.3 0.00018035 -12659.3504993372 -7.66E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.29E+00 3.7 -12659.4152741406 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.29E+00 7.3 0.00014823 -12659.4172618327 -6.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.43E+00 3.8 -12659.4769662380 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.43E+00 7.3 0.00014732 -12659.4842328809 -6.70E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.39E+00 3.7 -12659.5447589057 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.39E+00 7.3 0.00017123 -12659.5456831238 -6.15E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.27E+00 3.7 -12659.5885423582 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.27E+00 7.3 0.00018272 -12659.6022384532 -5.66E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.35E+00 3.7 -12659.6810940865 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.35E+00 7.3 0.00019817 -12659.6842712497 -8.20E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.20E+00 3.7 -12659.7086814491 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.20E+00 7.3 0.00020067 -12659.7410538914 -5.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.24E+00 3.7 -12659.8103482778 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.24E+00 7.3 0.00022443 -12659.8114923508 -7.04E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.15E+00 3.7 -12659.8434987486 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.15E+00 7.3 0.00019060 -12659.8649932504 -5.35E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.28E+00 3.7 -12659.9223186536 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.28E+00 7.3 0.00023700 -12659.9359268396 -7.09E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.10E+00 3.7 -12659.8567352653 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.10E+00 7.3 0.00020022 -12659.9774362536 -4.15E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.27E+00 3.7 -12660.0259263621 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.27E+00 7.3 0.00022742 -12660.0542045619 -7.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.98E-01 3.8 -12659.9844674353 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.98E-01 7.3 0.00020894 -12660.0886414288 -3.44E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.17E+00 3.7 -12660.1334408195 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.17E+00 7.3 0.00021284 -12660.1440578687 -5.54E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.11E+00 3.7 -12660.1653175342 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.11E+00 7.3 0.00021134 -12660.1789673709 -3.49E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.7 -12660.2245426719 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000490279806 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.30777132141156 + Hartree energy: 5808.87956238664447 + Exchange-correlation energy: -1762.32516671198164 + Dispersion energy: -1.39083875588050 + + DFT+U energy: -0.61673017216912 + + Total energy: -12660.22454267187277 + + outer SCF iter = 1 RMS gradient = 0.21E-03 energy = -12660.2245426719 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.2 0.00044754 -12660.2293120315 -5.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.18E+00 3.7 -12660.4083011901 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.18E+00 7.3 0.00045789 -12660.4825742974 -2.53E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.48E-01 3.7 -12660.0198025208 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.48E-01 7.3 0.00026371 -12660.5506803951 -6.81E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.69E-01 3.7 -12660.5818594490 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.69E-01 7.3 0.00018552 -12660.5849129848 -3.42E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.57E-01 3.7 -12660.5983141801 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.57E-01 7.3 0.00011215 -12660.5989181157 -1.40E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.58E-01 3.7 -12660.6041336828 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.58E-01 7.3 0.00006711 -12660.6041354477 -5.22E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.71E-01 3.7 -12660.6063463234 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.71E-01 7.3 0.00005253 -12660.6064230796 -2.29E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.64E-01 3.7 -12660.6076587311 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.64E-01 7.4 0.00003615 -12660.6076762570 -1.25E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.57E-01 3.7 -12660.6082025282 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.57E-01 7.3 0.00002156 -12660.6082093846 -5.33E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.60E-01 3.7 -12660.6084083768 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.60E-01 7.3 0.00001546 -12660.6084088709 -1.99E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.73E-01 3.7 -12660.6085293693 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.73E-01 7.3 0.00001199 -12660.6085331675 -1.24E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.68E-01 3.7 -12660.6086024217 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.68E-01 7.3 0.00000867 -12660.6086027980 -6.96E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.70E-01 3.7 -12660.6086400923 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.70E-01 7.3 0.00000671 -12660.6086401145 -3.73E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.71E-01 3.7 -12660.6086629564 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.71E-01 7.3 0.00000512 -12660.6086629656 -2.29E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.69E-01 3.8 -12660.6086759429 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.69E-01 7.3 0.00000391 -12660.6086759506 -1.30E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.74E-01 3.7 -12660.6086840371 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.74E-01 7.3 0.00000322 -12660.6086840766 -8.13E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.73E-01 3.7 -12660.6086894789 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.73E-01 7.3 0.00000240 -12660.6086894814 -5.40E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.67E-01 3.7 -12660.6086921916 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.67E-01 7.3 0.00000168 -12660.6086922163 -2.73E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.71E-01 3.7 -12660.6086936445 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.71E-01 7.4 0.00000129 -12660.6086936496 -1.43E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.69E-01 3.7 -12660.6086944623 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.69E-01 7.3 0.00000089 -12660.6086944630 -8.13E-07 + + *** SCF run converged in 39 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000490279806 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.76099807042192 + Hartree energy: 5809.08845139930054 + Exchange-correlation energy: -1762.36708264288291 + Dispersion energy: -1.39083875588050 + + DFT+U energy: -0.62108179407478 + + Total energy: -12660.60869446301331 + + outer SCF iter = 2 RMS gradient = 0.89E-06 energy = -12660.6086944630 + outer SCF loop converged in 2 iterations or 89 steps + + + Integrated absolute spin density : 180.0141262031 + Ideal and single determinant S**2 : 0.000000 94.545762 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.230482 3.313585 -0.544066 -0.083103 + 2 O 1 3.204628 3.298499 -0.503127 -0.093871 + 3 O 1 3.204730 3.282654 -0.487384 -0.077924 + 4 O 1 3.241331 3.322626 -0.563958 -0.081295 + 5 O 1 3.210038 3.284050 -0.494088 -0.074012 + 6 O 1 3.202304 3.300792 -0.503096 -0.098488 + 7 O 1 3.218911 3.303428 -0.522340 -0.084517 + 8 O 1 3.243725 3.308534 -0.552260 -0.064809 + 9 O 1 3.221663 3.288359 -0.510021 -0.066696 + 10 O 1 3.118039 3.130210 -0.248249 -0.012172 + 11 O 1 3.241885 3.301774 -0.543659 -0.059888 + 12 O 1 3.197565 3.280372 -0.477937 -0.082807 + 13 O 1 3.221905 3.284110 -0.506015 -0.062205 + 14 O 1 3.231584 3.314358 -0.545943 -0.082774 + 15 O 1 3.222283 3.278176 -0.500459 -0.055893 + 16 O 1 3.217318 3.291754 -0.509073 -0.074436 + 17 Co 2 6.720280 9.512873 0.766847 -2.792593 + 18 Co 2 6.708040 9.510080 0.781880 -2.802040 + 19 Co 2 6.687735 9.500959 0.811307 -2.813224 + 20 Co 2 6.728093 9.526103 0.745804 -2.798010 + 21 Co 2 6.719400 9.512109 0.768492 -2.792709 + 22 Co 2 6.720220 9.522960 0.756819 -2.802740 + 23 Co 2 6.706684 9.520591 0.772726 -2.813907 + 24 Co 2 6.701773 9.509010 0.789217 -2.807238 + 25 Co 2 6.704483 9.518178 0.777339 -2.813696 + 26 Co 2 6.706352 9.511940 0.781708 -2.805587 + 27 Co 2 6.732625 9.530267 0.737108 -2.797642 + 28 Co 2 6.730173 9.517263 0.752565 -2.787090 + 29 Co 2 6.696532 9.510507 0.792961 -2.813975 + 30 Co 2 6.706480 9.509922 0.783598 -2.803443 + 31 Co 2 6.709287 9.516440 0.774273 -2.807153 + 32 Co 2 6.723658 9.516831 0.759512 -2.793173 + 33 O 1 3.382090 3.381242 -0.763332 0.000849 + 34 O 1 3.375594 3.379287 -0.754881 -0.003693 + 35 O 1 3.366482 3.383519 -0.750001 -0.017036 + 36 O 1 3.385719 3.367404 -0.753123 0.018315 + 37 O 1 3.374660 3.364758 -0.739418 0.009902 + 38 O 1 3.380956 3.384027 -0.764983 -0.003070 + 39 O 1 3.370764 3.388838 -0.759603 -0.018074 + 40 O 1 3.377544 3.375769 -0.753313 0.001776 + 41 O 1 3.366056 3.383266 -0.749321 -0.017210 + 42 O 1 3.376276 3.392414 -0.768690 -0.016138 + 43 O 1 3.366256 3.384128 -0.750384 -0.017873 + 44 O 1 3.376783 3.389489 -0.766272 -0.012705 + 45 O 1 3.381502 3.368463 -0.749965 0.013039 + 46 O 1 3.358624 3.389474 -0.748099 -0.030850 + 47 O 1 3.379050 3.376513 -0.755563 0.002536 + 48 O 1 3.370160 3.377207 -0.747367 -0.007047 + 49 Co 3 9.506330 6.731515 0.762155 2.774815 + 50 Co 3 9.510956 6.742292 0.746751 2.768664 + 51 Co 3 9.526895 6.741683 0.731422 2.785213 + 52 Co 3 9.510698 6.744208 0.745094 2.766490 + 53 Co 3 9.510642 6.733603 0.755754 2.777039 + 54 Co 3 9.505097 6.730156 0.764747 2.774941 + 55 Co 3 9.509165 6.738017 0.752817 2.771148 + 56 Co 3 9.509912 6.735015 0.755072 2.774897 + 57 Co 3 9.502055 6.724131 0.773814 2.777923 + 58 Co 3 9.510513 6.732395 0.757092 2.778118 + 59 Co 3 9.513867 6.734167 0.751967 2.779700 + 60 Co 3 9.511508 6.727057 0.761435 2.784451 + 61 Co 3 9.512338 6.730926 0.756735 2.781412 + 62 Co 3 9.508665 6.737011 0.754323 2.771654 + 63 Co 3 9.515706 6.743742 0.740551 2.771964 + 64 Co 3 9.511278 6.741256 0.747466 2.770022 + 65 O 1 3.381168 3.392559 -0.773727 -0.011391 + 66 O 1 3.370640 3.378520 -0.749160 -0.007880 + 67 O 1 3.392917 3.362187 -0.755104 0.030729 + 68 O 1 3.388308 3.362888 -0.751195 0.025420 + 69 O 1 3.373381 3.383554 -0.756935 -0.010173 + 70 O 1 3.363228 3.386081 -0.749309 -0.022853 + 71 O 1 3.382901 3.375054 -0.757955 0.007847 + 72 O 1 3.377771 3.372894 -0.750664 0.004877 + 73 O 1 3.381446 3.381372 -0.762818 0.000074 + 74 O 1 3.380379 3.380802 -0.761181 -0.000423 + 75 O 1 3.379913 3.375230 -0.755143 0.004683 + 76 O 1 3.389876 3.372668 -0.762545 0.017208 + 77 O 1 3.365489 3.380712 -0.746201 -0.015223 + 78 O 1 3.389532 3.374618 -0.764151 0.014914 + 79 O 1 3.385553 3.374577 -0.760130 0.010975 + 80 O 1 3.383991 3.368123 -0.752114 0.015868 + 81 Co 2 6.730347 9.508111 0.761542 -2.777763 + 82 Co 2 6.739262 9.517272 0.743466 -2.778010 + 83 Co 2 6.728680 9.504978 0.766342 -2.776298 + 84 Co 2 6.725698 9.508207 0.766095 -2.782508 + 85 Co 2 6.745475 9.517814 0.736711 -2.772338 + 86 Co 2 6.741991 9.511239 0.746770 -2.769248 + 87 Co 2 6.737146 9.512372 0.750482 -2.775225 + 88 Co 2 6.745767 9.518079 0.736154 -2.772312 + 89 Co 2 6.737873 9.511692 0.750435 -2.773819 + 90 Co 2 6.728591 9.503609 0.767801 -2.775018 + 91 Co 2 6.727080 9.507884 0.765036 -2.780805 + 92 Co 2 6.733785 9.507824 0.758391 -2.774039 + 93 Co 2 6.732224 9.507299 0.760477 -2.775075 + 94 Co 2 6.728739 9.512002 0.759259 -2.783263 + 95 Co 2 6.731824 9.507945 0.760230 -2.776121 + 96 Co 2 6.722930 9.505543 0.771527 -2.782613 + 97 O 1 3.377968 3.384720 -0.762688 -0.006752 + 98 O 1 3.380915 3.379121 -0.760036 0.001795 + 99 O 1 3.375652 3.385182 -0.760834 -0.009531 + 100 O 1 3.379306 3.377156 -0.756462 0.002151 + 101 O 1 3.374999 3.376363 -0.751362 -0.001364 + 102 O 1 3.388345 3.374196 -0.762541 0.014149 + 103 O 1 3.385691 3.378668 -0.764359 0.007023 + 104 O 1 3.358163 3.386794 -0.744957 -0.028631 + 105 O 1 3.371393 3.384943 -0.756336 -0.013550 + 106 O 1 3.371508 3.387166 -0.758674 -0.015658 + 107 O 1 3.389165 3.369874 -0.759039 0.019290 + 108 O 1 3.376114 3.382013 -0.758127 -0.005899 + 109 O 1 3.374109 3.392397 -0.766506 -0.018288 + 110 O 1 3.376841 3.382064 -0.758905 -0.005223 + 111 O 1 3.385754 3.376281 -0.762035 0.009473 + 112 O 1 3.373135 3.387296 -0.760431 -0.014161 + 113 Co 3 9.513139 6.710924 0.775937 2.802215 + 114 Co 3 9.505570 6.694829 0.799601 2.810741 + 115 Co 3 9.521958 6.733951 0.744092 2.788007 + 116 Co 3 9.511079 6.711792 0.777129 2.799287 + 117 Co 3 9.512316 6.704331 0.783353 2.807985 + 118 Co 3 9.521511 6.727511 0.750977 2.794000 + 119 Co 3 9.521176 6.714260 0.764564 2.806916 + 120 Co 3 9.525060 6.723430 0.751510 2.801630 + 121 Co 3 9.515253 6.718360 0.766387 2.796893 + 122 Co 3 9.517154 6.708152 0.774695 2.809002 + 123 Co 3 9.506496 6.699763 0.793740 2.806733 + 124 Co 3 9.517171 6.707926 0.774903 2.809245 + 125 Co 3 9.517137 6.719273 0.763590 2.797863 + 126 Co 3 9.502325 6.684152 0.813523 2.818173 + 127 Co 3 9.510931 6.706996 0.782073 2.803935 + 128 Co 3 9.505668 6.695414 0.798918 2.810253 + 129 O 1 3.305333 3.237437 -0.542770 0.067896 + 130 O 1 3.281490 3.197593 -0.479083 0.083896 + 131 O 1 3.302906 3.208538 -0.511445 0.094368 + 132 O 1 3.291007 3.209977 -0.500984 0.081030 + 133 O 1 3.307590 3.237826 -0.545416 0.069764 + 134 O 1 3.302584 3.218530 -0.521114 0.084054 + 135 O 1 3.302725 3.220988 -0.523713 0.081737 + 136 O 1 3.285929 3.198862 -0.484790 0.087067 + 137 O 1 3.295432 3.220677 -0.516109 0.074755 + 138 O 1 3.296092 3.213221 -0.509313 0.082871 + 139 O 1 3.283268 3.203438 -0.486706 0.079830 + 140 O 1 3.290361 3.208463 -0.498824 0.081899 + 141 O 1 3.306977 3.247238 -0.554215 0.059738 + 142 O 1 3.276372 3.186154 -0.462527 0.090218 + 143 O 1 3.288218 3.201029 -0.489247 0.087189 + 144 O 1 3.299507 3.243811 -0.543318 0.055696 + 145 H 4 0.431856 0.436551 0.131593 -0.004694 + 146 H 4 0.418793 0.422644 0.158563 -0.003851 + 147 H 4 0.433571 0.439299 0.127129 -0.005728 + 148 H 4 0.413743 0.418542 0.167715 -0.004799 + 149 H 4 0.431274 0.441975 0.126751 -0.010701 + 150 H 4 0.420344 0.423369 0.156287 -0.003025 + 151 H 4 0.423048 0.427701 0.149250 -0.004653 + 152 H 4 0.440069 0.446916 0.113016 -0.006847 + 153 H 4 0.445142 0.451410 0.103448 -0.006268 + 154 H 4 0.421167 0.424406 0.154427 -0.003238 + 155 H 4 0.422793 0.428051 0.149156 -0.005258 + 156 H 4 0.424912 0.431640 0.143448 -0.006728 + 157 H 4 0.416179 0.425949 0.157872 -0.009769 + 158 H 4 0.419010 0.427805 0.153185 -0.008796 + 159 H 4 0.436266 0.446924 0.116810 -0.010657 + 160 H 4 0.438261 0.447630 0.114109 -0.009369 + 161 H 4 0.444804 0.438791 0.116406 0.006013 + 162 H 4 0.439549 0.433206 0.127245 0.006344 + 163 H 4 0.429188 0.423940 0.146872 0.005248 + 164 H 4 0.434419 0.426925 0.138656 0.007494 + 165 H 4 0.427837 0.421598 0.150565 0.006239 + 166 H 4 0.435809 0.429283 0.134908 0.006525 + 167 H 4 0.442360 0.437614 0.120026 0.004746 + 168 H 4 0.438208 0.430577 0.131215 0.007631 + 169 H 4 0.433547 0.425524 0.140929 0.008023 + 170 H 4 0.431709 0.426551 0.141740 0.005158 + 171 H 4 0.432219 0.425201 0.142580 0.007019 + 172 H 4 0.436928 0.432351 0.130720 0.004577 + 173 H 4 0.432960 0.424912 0.142128 0.008047 + 174 H 4 0.450885 0.443771 0.105344 0.007114 + 175 H 4 0.429305 0.423222 0.147473 0.006083 + 176 H 4 0.453188 0.451821 0.094991 0.001367 + 177 O 1 3.164152 3.163459 -0.327611 0.000693 + 178 H 4 0.422401 0.422391 0.155208 0.000010 + 179 H 4 0.426126 0.425166 0.148707 0.000960 + 180 O 1 3.143179 3.143237 -0.286417 -0.000058 + 181 H 4 0.424614 0.424618 0.150769 -0.000004 + 182 H 4 0.427865 0.427914 0.144221 -0.000049 + 183 O 1 3.158597 3.156331 -0.314928 0.002265 + 184 H 4 0.420127 0.419867 0.160006 0.000261 + 185 H 4 0.420477 0.418703 0.160820 0.001773 + 186 O 1 3.145746 3.145652 -0.291398 0.000094 + 187 H 4 0.429086 0.428827 0.142087 0.000259 + 188 H 4 0.419363 0.419320 0.161316 0.000043 + 189 O 1 3.129775 3.129773 -0.259548 0.000002 + 190 H 4 0.436969 0.436969 0.126062 -0.000001 + 191 H 4 0.430151 0.430153 0.139696 -0.000002 + 192 O 1 3.135005 3.135005 -0.270009 -0.000000 + 193 H 4 0.421085 0.421085 0.157831 0.000000 + 194 H 4 0.418906 0.418906 0.162188 0.000000 + 195 O 1 3.161851 3.161851 -0.323702 -0.000000 + 196 H 4 0.414997 0.414997 0.170006 -0.000000 + 197 H 4 0.413781 0.413781 0.172439 -0.000000 + 198 O 1 3.158240 3.157571 -0.315812 0.000669 + 199 H 4 0.435969 0.435861 0.128170 0.000108 + 200 H 4 0.429701 0.429559 0.140740 0.000142 + 201 O 1 3.115728 3.115752 -0.231479 -0.000024 + 202 H 4 0.446496 0.446496 0.107008 -0.000001 + 203 H 4 0.450736 0.450741 0.098524 -0.000005 + 204 O 1 3.120588 3.120584 -0.241173 0.000004 + 205 H 4 0.418124 0.418123 0.163753 0.000000 + 206 H 4 0.436577 0.436576 0.126847 0.000002 + 207 O 1 3.139776 3.139776 -0.279552 -0.000000 + 208 H 4 0.442224 0.442225 0.115551 -0.000002 + 209 H 4 0.431712 0.431712 0.136576 -0.000000 + 210 O 1 3.138066 3.138064 -0.276130 0.000001 + 211 H 4 0.442768 0.442769 0.114463 -0.000001 + 212 H 4 0.424444 0.424444 0.151111 -0.000000 + 213 O 1 3.170959 3.172707 -0.343666 -0.001748 + 214 H 4 0.418214 0.419882 0.161904 -0.001668 + 215 H 4 0.424248 0.424315 0.151437 -0.000067 + 216 O 1 3.170288 3.170288 -0.340575 0.000000 + 217 H 4 0.409242 0.409242 0.181517 -0.000000 + 218 H 4 0.418540 0.418540 0.162920 0.000000 + 219 O 1 3.140452 3.140159 -0.280611 0.000293 + 220 H 4 0.445208 0.445163 0.109630 0.000045 + 221 H 4 0.427409 0.427276 0.145314 0.000133 + 222 O 1 3.131383 3.131383 -0.262767 -0.000000 + 223 H 4 0.428500 0.428500 0.143001 -0.000000 + 224 H 4 0.420245 0.420245 0.159510 0.000000 + 225 O 1 3.157727 3.157728 -0.315455 -0.000001 + 226 H 4 0.414019 0.414020 0.171961 -0.000000 + 227 H 4 0.415556 0.415555 0.168889 0.000000 + 228 O 1 3.149032 3.149022 -0.298054 0.000010 + 229 H 4 0.417783 0.417777 0.164440 0.000006 + 230 H 4 0.418889 0.418886 0.162225 0.000003 + 231 O 1 3.163649 3.163649 -0.327299 -0.000000 + 232 H 4 0.420965 0.420965 0.158071 0.000000 + 233 H 4 0.419122 0.419122 0.161755 0.000000 + 234 O 1 3.151062 3.151062 -0.302124 -0.000000 + 235 H 4 0.424173 0.424173 0.151655 0.000000 + 236 H 4 0.421251 0.421250 0.157499 0.000000 + 237 O 1 3.156685 3.156636 -0.313321 0.000049 + 238 H 4 0.403883 0.403879 0.192238 0.000004 + 239 H 4 0.424646 0.424568 0.150786 0.000079 + 240 O 1 3.161969 3.162106 -0.324075 -0.000138 + 241 H 4 0.428678 0.428702 0.142620 -0.000024 + 242 H 4 0.424367 0.424393 0.151240 -0.000026 + 243 O 1 3.160779 3.159775 -0.320554 0.001005 + 244 H 4 0.432308 0.431668 0.136024 0.000640 + 245 H 4 0.416667 0.416487 0.166846 0.000179 + 246 O 1 3.147997 3.147997 -0.295994 -0.000001 + 247 H 4 0.423498 0.423497 0.153005 0.000001 + 248 H 4 0.417004 0.417002 0.165995 0.000002 + 249 O 1 3.154246 3.154246 -0.308492 -0.000000 + 250 H 4 0.419836 0.419836 0.160327 0.000000 + 251 H 4 0.412307 0.412307 0.175386 0.000000 + 252 O 1 3.139710 3.139710 -0.279420 -0.000000 + 253 H 4 0.435876 0.435876 0.128247 -0.000000 + 254 H 4 0.411722 0.411722 0.176555 0.000000 + 255 O 1 3.163126 3.163105 -0.326231 0.000020 + 256 H 4 0.425770 0.425783 0.148447 -0.000013 + 257 H 4 0.421527 0.421534 0.156939 -0.000007 + 258 O 1 3.144295 3.144295 -0.288590 -0.000000 + 259 H 4 0.422284 0.422284 0.155431 0.000000 + 260 H 4 0.420625 0.420625 0.158750 -0.000000 + 261 O 1 3.152982 3.152982 -0.305965 -0.000000 + 262 H 4 0.420385 0.420385 0.159231 0.000000 + 263 H 4 0.421471 0.421471 0.157057 -0.000000 + 264 O 1 3.155659 3.155659 -0.311318 -0.000000 + 265 H 4 0.435421 0.435421 0.129158 -0.000000 + 266 H 4 0.430770 0.430770 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*** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.608694792583265 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O 0.00259336 -0.01098375 -0.00924555 + 2 1 O -0.00199890 -0.00888890 0.01413954 + 3 1 O 0.01350603 0.00126813 -0.03078927 + 4 1 O 0.00840520 0.02882352 0.02587420 + 5 1 O -0.01248892 0.01147547 -0.02794266 + 6 1 O 0.01844838 0.01370055 0.01486773 + 7 1 O 0.01837140 0.00398958 0.01604282 + 8 1 O 0.01177153 -0.01152364 -0.01469804 + 9 1 O -0.03154690 0.00999664 -0.03203140 + 10 1 O 0.00318328 0.00571396 -0.00668284 + 11 1 O 0.00976909 0.00660312 0.03074702 + 12 1 O -0.00630600 0.02799460 0.03871823 + 13 1 O 0.01502115 0.00577856 0.02373923 + 14 1 O -0.00115786 -0.01463392 0.02817087 + 15 1 O -0.01506345 -0.01891410 -0.03865154 + 16 1 O 0.00830638 0.02024688 -0.02111687 + 17 2 Co -0.00755981 -0.01018380 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-0.00422785 0.00044828 + SUM OF ATOMIC FORCES -0.00583277 0.00680300 -0.00213702 0.00921243 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 14 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 511.21 408.18 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606086948E+05 -0.126606716000E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.3 0.00463727 -12554.5557181023 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12577.4752038919 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00279072 -12623.6175466901 -6.91E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.39E+00 3.7 -12644.6503459216 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.39E+00 7.3 0.00230006 -12645.8170813124 -2.22E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.21E+00 3.7 -12648.5358145673 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.21E+00 7.3 0.00115777 -12654.9238399156 -9.11E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.25E+00 3.8 -12657.2888918630 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.25E+00 7.3 0.00093362 -12657.3261872176 -2.40E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.30E+00 3.8 -12659.1265223455 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.30E+00 7.3 0.00090480 -12659.1137438802 -1.79E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.83E-01 3.7 -12656.6512969959 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.83E-01 7.3 0.00073406 -12659.4722183895 -3.58E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.18E+00 3.7 -12659.9337546049 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.18E+00 7.3 0.00041963 -12660.1081980208 -6.36E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.21E+00 3.7 -12660.3543494859 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.21E+00 7.3 0.00031286 -12660.3584309612 -2.50E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.15E+00 3.7 -12660.4452579754 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.15E+00 7.3 0.00022907 -12660.4618181732 -1.03E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.16E+00 3.7 -12660.5224760580 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.16E+00 7.3 0.00021756 -12660.5230247531 -6.12E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.67E-01 3.7 -12660.4992363588 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.67E-01 7.3 0.00017438 -12660.5456867009 -2.27E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.13E+00 3.8 -12660.5673813818 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.13E+00 7.3 0.00012360 -12660.5741971222 -2.85E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.17E+00 3.7 -12660.5918001949 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.17E+00 7.3 0.00012192 -12660.5927473307 -1.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.89E-01 3.7 -12660.5939971120 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.89E-01 7.3 0.00011831 -12660.6021329843 -9.39E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.93E-01 3.7 -12660.6113753151 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.93E-01 7.3 0.00008411 -12660.6113933277 -9.26E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.18E+00 3.7 -12660.6183886982 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.18E+00 7.3 0.00006064 -12660.6206099929 -9.22E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.7 -12660.6239471995 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00006959 -12660.6242792561 -3.67E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.65E-01 3.7 -12660.6235862110 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.65E-01 7.3 0.00004523 -12660.6265354198 -2.26E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.15E+00 3.7 -12660.6280251048 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.15E+00 7.3 0.00003403 -12660.6287120180 -2.18E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.15E+00 3.8 -12660.6299187128 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.15E+00 7.3 0.00002774 -12660.6299192614 -1.21E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.83E-01 3.7 -12660.6301195618 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.83E-01 7.3 0.00002827 -12660.6303778596 -4.59E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.12E+00 3.7 -12660.6309988759 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.12E+00 7.3 0.00001845 -12660.6310620661 -6.84E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.6313880081 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00001518 -12660.6313926314 -3.31E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.11E+00 3.8 -12660.6315646043 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.11E+00 7.3 0.00001731 -12660.6315743036 -1.82E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.83E-01 3.7 -12660.6317336667 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000453922766 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.31589850991622 + Hartree energy: 5808.63968094530719 + Exchange-correlation energy: -1762.50535615224157 + Dispersion energy: -1.38545678751451 + + DFT+U energy: -0.61735907868361 + + Total energy: -12660.63173366668525 + + outer SCF iter = 1 RMS gradient = 0.17E-04 energy = -12660.6317336667 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00001493 -12660.6317525847 -1.78E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.87E-01 3.6 -12660.6318907066 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.87E-01 7.1 0.00001286 -12660.6318916931 -1.39E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6320152905 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00001327 -12660.6320202662 -1.29E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.76E-01 3.6 -12660.6320989780 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.76E-01 7.1 0.00000846 -12660.6321163608 -9.61E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.67E-01 3.6 -12660.6321502082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.67E-01 7.1 0.00000584 -12660.6321508204 -3.45E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.82E-01 3.6 -12660.6321702289 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.82E-01 7.1 0.00000445 -12660.6321709045 -2.01E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.81E-01 3.6 -12660.6321823721 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.81E-01 7.1 0.00000365 -12660.6321823763 -1.15E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.95E-01 3.6 -12660.6321912022 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.95E-01 7.1 0.00000307 -12660.6321913940 -9.02E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.77E-01 3.6 -12660.6321963433 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.77E-01 7.2 0.00000216 -12660.6321966029 -5.21E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.75E-01 3.6 -12660.6321991092 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.75E-01 7.1 0.00000166 -12660.6321991117 -2.51E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.77E-01 3.6 -12660.6322006284 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.77E-01 7.1 0.00000123 -12660.6322006290 -1.52E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.71E-01 3.6 -12660.6322013893 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.71E-01 7.1 0.00000086 -12660.6322013937 -7.65E-07 + + *** SCF run converged in 23 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000453922766 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.41505959285314 + Hartree energy: 5808.55704931143555 + Exchange-correlation energy: -1762.52192733112111 + Dispersion energy: -1.38545678751451 + + DFT+U energy: -0.61778507583535 + + Total energy: -12660.63220139365148 + + outer SCF iter = 2 RMS gradient = 0.86E-06 energy = -12660.6322013937 + outer SCF loop converged in 2 iterations or 73 steps + + + Integrated absolute spin density : 180.0275953298 + Ideal and single determinant S**2 : 0.000000 94.538086 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.219031 3.302236 -0.521267 -0.083205 + 2 O 1 3.204705 3.281767 -0.486472 -0.077062 + 3 O 1 3.208344 3.295947 -0.504291 -0.087603 + 4 O 1 3.215309 3.294197 -0.509506 -0.078887 + 5 O 1 3.211214 3.274066 -0.485280 -0.062851 + 6 O 1 3.186895 3.289735 -0.476630 -0.102840 + 7 O 1 3.211122 3.289101 -0.500223 -0.077979 + 8 O 1 3.240093 3.275688 -0.515781 -0.035595 + 9 O 1 3.223328 3.311281 -0.534610 -0.087953 + 10 O 1 3.237864 3.292821 -0.530684 -0.054957 + 11 O 1 3.240909 3.313415 -0.554324 -0.072506 + 12 O 1 3.200622 3.273280 -0.473902 -0.072658 + 13 O 1 3.208823 3.272157 -0.480980 -0.063334 + 14 O 1 3.217651 3.309032 -0.526683 -0.091381 + 15 O 1 3.220904 3.291593 -0.512496 -0.070689 + 16 O 1 3.276738 3.338034 -0.614772 -0.061296 + 17 Co 2 6.702581 9.508814 0.788605 -2.806234 + 18 Co 2 6.711792 9.504355 0.783853 -2.792564 + 19 Co 2 6.702821 9.511658 0.785521 -2.808836 + 20 Co 2 6.702840 9.503354 0.793806 -2.800514 + 21 Co 2 6.724581 9.513505 0.761914 -2.788924 + 22 Co 2 6.731962 9.525306 0.742733 -2.793344 + 23 Co 2 6.702910 9.524247 0.772844 -2.821337 + 24 Co 2 6.710473 9.518172 0.771355 -2.807699 + 25 Co 2 6.706924 9.522894 0.770182 -2.815970 + 26 Co 2 6.729204 9.523145 0.747651 -2.793941 + 27 Co 2 6.703726 9.509629 0.786645 -2.805903 + 28 Co 2 6.725915 9.518384 0.755702 -2.792469 + 29 Co 2 6.700211 9.509977 0.789811 -2.809766 + 30 Co 2 6.727068 9.524175 0.748757 -2.797107 + 31 Co 2 6.697577 9.510749 0.791675 -2.813172 + 32 Co 2 6.717140 9.512809 0.770051 -2.795668 + 33 O 1 3.374438 3.398931 -0.773369 -0.024493 + 34 O 1 3.378376 3.362119 -0.740495 0.016257 + 35 O 1 3.370866 3.387991 -0.758856 -0.017125 + 36 O 1 3.371196 3.384937 -0.756133 -0.013742 + 37 O 1 3.384657 3.380297 -0.764953 0.004360 + 38 O 1 3.364138 3.390831 -0.754969 -0.026693 + 39 O 1 3.355547 3.386938 -0.742485 -0.031391 + 40 O 1 3.357670 3.378214 -0.735883 -0.020544 + 41 O 1 3.385249 3.374033 -0.759282 0.011216 + 42 O 1 3.390394 3.370706 -0.761101 0.019688 + 43 O 1 3.365553 3.381293 -0.746846 -0.015740 + 44 O 1 3.389542 3.381079 -0.770621 0.008464 + 45 O 1 3.376998 3.376810 -0.753808 0.000189 + 46 O 1 3.379811 3.380639 -0.760450 -0.000829 + 47 O 1 3.379251 3.383043 -0.762295 -0.003792 + 48 O 1 3.392085 3.372075 -0.764160 0.020011 + 49 Co 3 9.507994 6.731287 0.760720 2.776707 + 50 Co 3 9.510969 6.747229 0.741803 2.763740 + 51 Co 3 9.523394 6.748216 0.728390 2.775178 + 52 Co 3 9.506702 6.728293 0.765005 2.778409 + 53 Co 3 9.516036 6.735649 0.748315 2.780387 + 54 Co 3 9.510370 6.730023 0.759607 2.780347 + 55 Co 3 9.507932 6.739943 0.752126 2.767989 + 56 Co 3 9.511580 6.743701 0.744718 2.767879 + 57 Co 3 9.514226 6.736643 0.749132 2.777583 + 58 Co 3 9.509567 6.735828 0.754605 2.773739 + 59 Co 3 9.506064 6.734016 0.759920 2.772048 + 60 Co 3 9.509452 6.720760 0.769788 2.788691 + 61 Co 3 9.513987 6.743596 0.742418 2.770391 + 62 Co 3 9.513609 6.743182 0.743209 2.770427 + 63 Co 3 9.508886 6.725625 0.765489 2.783261 + 64 Co 3 9.505038 6.734463 0.760499 2.770575 + 65 O 1 3.381221 3.388197 -0.769418 -0.006976 + 66 O 1 3.389225 3.361333 -0.750558 0.027892 + 67 O 1 3.378477 3.365961 -0.744438 0.012516 + 68 O 1 3.379499 3.387228 -0.766727 -0.007730 + 69 O 1 3.389308 3.368088 -0.757396 0.021220 + 70 O 1 3.361627 3.391653 -0.753280 -0.030026 + 71 O 1 3.380995 3.367084 -0.748079 0.013910 + 72 O 1 3.365982 3.392610 -0.758592 -0.026628 + 73 O 1 3.388507 3.369347 -0.757853 0.019160 + 74 O 1 3.357981 3.383668 -0.741648 -0.025687 + 75 O 1 3.376926 3.371145 -0.748071 0.005781 + 76 O 1 3.375947 3.359195 -0.735142 0.016752 + 77 O 1 3.380391 3.369496 -0.749887 0.010896 + 78 O 1 3.373448 3.379554 -0.753002 -0.006106 + 79 O 1 3.382404 3.386579 -0.768983 -0.004176 + 80 O 1 3.385077 3.362493 -0.747570 0.022584 + 81 Co 2 6.734285 9.512764 0.752951 -2.778479 + 82 Co 2 6.731695 9.513488 0.754817 -2.781793 + 83 Co 2 6.730048 9.508644 0.761308 -2.778595 + 84 Co 2 6.738474 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-0.00833996 -0.00123594 + 520 4 H 0.00880474 -0.00720952 0.01067652 + 521 4 H -0.00662106 0.00767143 -0.00107027 + 522 1 O 0.03996048 -0.03425057 0.00431254 + 523 4 H -0.00578350 0.02262082 -0.00489967 + 524 4 H -0.03249238 0.01138818 -0.00200858 + 525 1 O 0.00680627 -0.00038290 -0.02505189 + 526 4 H 0.00422622 0.01275712 0.03183041 + 527 4 H 0.00904596 -0.01218809 -0.00062652 + 528 1 O -0.01641489 -0.00570855 -0.03762291 + 529 4 H 0.00467209 0.00545848 0.02992070 + 530 4 H 0.01377065 -0.00164689 0.00263244 + 531 1 O 0.00334115 0.01102325 -0.00417216 + 532 4 H 0.00722896 -0.01918289 0.00538395 + 533 4 H -0.00298909 -0.00432268 0.00907010 + SUM OF ATOMIC FORCES 0.00195939 -0.00617853 -0.00299416 0.00713991 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 15 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 419.36 408.98 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606322018E+05 -0.126606687859E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.7 0.00474843 -12558.1025307778 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12581.9264048814 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00297174 -12627.5152076821 -6.94E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.30E+00 3.7 -12647.1011908233 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.30E+00 7.3 0.00247720 -12647.2635153227 -1.97E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.18E+00 3.8 -12652.1514682037 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.18E+00 7.3 0.00173043 -12655.0068291844 -7.74E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.12E+00 3.8 -12656.8038259987 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.12E+00 7.3 0.00130487 -12657.7609516894 -2.75E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.10E+00 3.7 -12658.9074368827 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.10E+00 7.3 0.00086572 -12658.9833401990 -1.22E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.13E+00 3.8 -12659.6221826969 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.13E+00 7.3 0.00074912 -12659.6619058667 -6.79E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.63E-01 3.7 -12659.6035391414 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.63E-01 7.3 0.00060970 -12659.9031545110 -2.41E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.88E-01 3.8 -12660.1106875369 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.88E-01 7.3 0.00054315 -12660.1282030101 -2.25E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.90E-01 3.8 -12660.3177203891 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.90E-01 7.3 0.00036764 -12660.3177102616 -1.90E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.91E-01 3.7 -12660.4040612031 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.91E-01 7.3 0.00038811 -12660.4040597187 -8.63E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.67E-01 3.8 -12660.4667348474 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.67E-01 7.3 0.00025199 -12660.4756311967 -7.16E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.10E+00 3.7 -12660.5168366959 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.10E+00 7.3 0.00020427 -12660.5228892929 -4.73E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.10E+00 3.7 -12660.5538610707 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.10E+00 7.3 0.00019369 -12660.5538632782 -3.10E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.65E-01 3.8 -12660.5650044256 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.65E-01 7.3 0.00014950 -12660.5711996042 -1.73E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.11E+00 3.7 -12660.5857872871 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.11E+00 7.3 0.00011646 -12660.5888020790 -1.76E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.98E-01 3.7 -12660.5982217779 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.98E-01 7.3 0.00010404 -12660.5983502247 -9.55E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.87E-01 3.7 -12660.6049871082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.87E-01 7.3 0.00009897 -12660.6051022173 -6.75E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.71E-01 3.7 -12660.6097800334 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.71E-01 7.3 0.00006691 -12660.6100497091 -4.95E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.13E+00 3.7 -12660.6133724372 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.13E+00 7.3 0.00005562 -12660.6143157451 -4.27E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.88E-01 3.7 -12660.6157155090 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.88E-01 7.3 0.00005568 -12660.6162476150 -1.93E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.81E-01 3.7 -12660.6180260845 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.81E-01 7.3 0.00004418 -12660.6180383534 -1.79E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.94E-01 3.8 -12660.6193232613 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.94E-01 7.3 0.00003391 -12660.6193487739 -1.31E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.11E+00 3.8 -12660.6202325370 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.11E+00 7.3 0.00003060 -12660.6202514996 -9.03E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.72E-01 3.7 -12660.6206002171 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.72E-01 7.3 0.00002837 -12660.6207329545 -4.81E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.11E+00 3.7 -12660.6212819101 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000466029733 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.52257362937780 + Hartree energy: 5808.46614709362439 + Exchange-correlation energy: -1762.53502292521193 + Dispersion energy: -1.38385370290719 + + DFT+U energy: -0.61198502255052 + + Total energy: -12660.62128191006923 + + outer SCF iter = 1 RMS gradient = 0.28E-04 energy = -12660.6212819101 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00002204 -12660.6213469798 -6.14E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.11E+00 3.6 -12660.6216933345 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.11E+00 7.1 0.00002323 -12660.6217159483 -3.69E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.89E-01 3.6 -12660.6220451421 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.89E-01 7.1 0.00002052 -12660.6220584207 -3.42E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.66E-01 3.6 -12660.6222332460 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.66E-01 7.2 0.00001343 -12660.6222569877 -1.99E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.66E-01 3.6 -12660.6223420580 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.66E-01 7.1 0.00000967 -12660.6223420580 -8.51E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.72E-01 3.6 -12660.6223897087 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.72E-01 7.1 0.00000725 -12660.6223900197 -4.80E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.71E-01 3.6 -12660.6224165438 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.71E-01 7.1 0.00000536 -12660.6224165517 -2.65E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.77E-01 3.6 -12660.6224323418 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.77E-01 7.1 0.00000450 -12660.6224324653 -1.59E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.73E-01 3.6 -12660.6224429937 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.73E-01 7.1 0.00000338 -12660.6224430295 -1.06E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.67E-01 3.6 -12660.6224484875 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.67E-01 7.1 0.00000253 -12660.6224485284 -5.50E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.74E-01 3.6 -12660.6224518714 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.74E-01 7.1 0.00000193 -12660.6224518955 -3.37E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.66E-01 3.6 -12660.6224536170 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.66E-01 7.1 0.00000128 -12660.6224536406 -1.75E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.64E-01 3.6 -12660.6224543878 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.64E-01 7.1 0.00000088 -12660.6224543886 -7.48E-07 + + *** SCF run converged in 25 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000466029733 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.45796936271108 + Hartree energy: 5808.52307067343645 + Exchange-correlation energy: -1762.52685175827901 + Dispersion energy: -1.38385370290719 + + DFT+U energy: -0.61364798117331 + + Total energy: -12660.62245438860919 + + outer SCF iter = 2 RMS gradient = 0.88E-06 energy = -12660.6224543886 + outer SCF loop converged in 2 iterations or 75 steps + + + Integrated absolute spin density : 180.0888371562 + Ideal and single determinant S**2 : 0.000000 94.569614 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.203251 3.295479 -0.498730 -0.092227 + 2 O 1 3.233577 3.308374 -0.541951 -0.074797 + 3 O 1 3.199370 3.266370 -0.465740 -0.067000 + 4 O 1 3.209309 3.282468 -0.491777 -0.073160 + 5 O 1 3.200997 3.274970 -0.475967 -0.073973 + 6 O 1 3.187519 3.294333 -0.481852 -0.106814 + 7 O 1 3.213145 3.304135 -0.517280 -0.090990 + 8 O 1 3.225995 3.293367 -0.519362 -0.067372 + 9 O 1 3.251150 3.308850 -0.560000 -0.057700 + 10 O 1 3.241931 3.321198 -0.563129 -0.079267 + 11 O 1 3.219338 3.299663 -0.519001 -0.080326 + 12 O 1 3.248697 3.302512 -0.551209 -0.053814 + 13 O 1 3.233837 3.299319 -0.533156 -0.065482 + 14 O 1 3.219284 3.298270 -0.517554 -0.078986 + 15 O 1 3.219218 3.284418 -0.503636 -0.065200 + 16 O 1 3.277223 3.333021 -0.610244 -0.055798 + 17 Co 2 6.716078 9.519141 0.764781 -2.803063 + 18 Co 2 6.713866 9.512279 0.773856 -2.798413 + 19 Co 2 6.703051 9.505828 0.791121 -2.802776 + 20 Co 2 6.714742 9.515807 0.769451 -2.801065 + 21 Co 2 6.712013 9.511213 0.776774 -2.799200 + 22 Co 2 6.725931 9.528907 0.745162 -2.802976 + 23 Co 2 6.717002 9.523761 0.759237 -2.806758 + 24 Co 2 6.712670 9.512864 0.774466 -2.800193 + 25 Co 2 6.717192 9.522691 0.760116 -2.805499 + 26 Co 2 6.700507 9.503876 0.795618 -2.803369 + 27 Co 2 6.690456 9.501186 0.808358 -2.810731 + 28 Co 2 6.724992 9.519150 0.755858 -2.794157 + 29 Co 2 6.724578 9.522299 0.753122 -2.797721 + 30 Co 2 6.708384 9.514102 0.777514 -2.805719 + 31 Co 2 6.679720 9.494922 0.825358 -2.815202 + 32 Co 2 6.716984 9.514993 0.768023 -2.798010 + 33 O 1 3.380019 3.369546 -0.749565 0.010473 + 34 O 1 3.393854 3.374142 -0.767996 0.019712 + 35 O 1 3.367971 3.382223 -0.750194 -0.014252 + 36 O 1 3.374124 3.391241 -0.765365 -0.017117 + 37 O 1 3.372606 3.357189 -0.729794 0.015417 + 38 O 1 3.383082 3.374363 -0.757445 0.008718 + 39 O 1 3.375258 3.382195 -0.757453 -0.006937 + 40 O 1 3.369624 3.387782 -0.757406 -0.018158 + 41 O 1 3.360354 3.391294 -0.751648 -0.030940 + 42 O 1 3.375312 3.375287 -0.750599 0.000025 + 43 O 1 3.376903 3.383481 -0.760384 -0.006578 + 44 O 1 3.383726 3.377124 -0.760850 0.006603 + 45 O 1 3.382557 3.382864 -0.765420 -0.000307 + 46 O 1 3.379516 3.383117 -0.762633 -0.003602 + 47 O 1 3.383578 3.383351 -0.766929 0.000228 + 48 O 1 3.367127 3.386569 -0.753696 -0.019442 + 49 Co 3 9.506535 6.727419 0.766046 2.779115 + 50 Co 3 9.507152 6.732330 0.760518 2.774823 + 51 Co 3 9.518648 6.739328 0.742024 2.779319 + 52 Co 3 9.511414 6.737141 0.751445 2.774273 + 53 Co 3 9.517496 6.739025 0.743479 2.778470 + 54 Co 3 9.519196 6.737411 0.743393 2.781785 + 55 Co 3 9.505286 6.726275 0.768440 2.779011 + 56 Co 3 9.510788 6.731949 0.757263 2.778839 + 57 Co 3 9.503498 6.733865 0.762637 2.769632 + 58 Co 3 9.506308 6.732996 0.760696 2.773313 + 59 Co 3 9.511763 6.738298 0.749940 2.773465 + 60 Co 3 9.518170 6.746978 0.734852 2.771192 + 61 Co 3 9.507849 6.725493 0.766659 2.782356 + 62 Co 3 9.512094 6.742850 0.745056 2.769244 + 63 Co 3 9.514799 6.740794 0.744408 2.774005 + 64 Co 3 9.507938 6.728568 0.763494 2.779370 + 65 O 1 3.378443 3.374404 -0.752847 0.004040 + 66 O 1 3.395655 3.367180 -0.762835 0.028475 + 67 O 1 3.388004 3.368376 -0.756380 0.019628 + 68 O 1 3.382921 3.382943 -0.765864 -0.000022 + 69 O 1 3.380118 3.378305 -0.758423 0.001813 + 70 O 1 3.381103 3.372804 -0.753907 0.008299 + 71 O 1 3.377199 3.375148 -0.752347 0.002051 + 72 O 1 3.365283 3.390432 -0.755714 -0.025149 + 73 O 1 3.372364 3.391256 -0.763620 -0.018892 + 74 O 1 3.373521 3.383118 -0.756640 -0.009597 + 75 O 1 3.381149 3.380667 -0.761816 0.000482 + 76 O 1 3.370085 3.383052 -0.753137 -0.012966 + 77 O 1 3.380496 3.368558 -0.749054 0.011937 + 78 O 1 3.378307 3.376192 -0.754499 0.002116 + 79 O 1 3.378414 3.369675 -0.748090 0.008739 + 80 O 1 3.393249 3.367583 -0.760832 0.025666 + 81 Co 2 6.721992 9.504629 0.773379 -2.782637 + 82 Co 2 6.720634 9.506697 0.772669 -2.786063 + 83 Co 2 6.741808 9.515658 0.742534 -2.773850 + 84 Co 2 6.726365 9.504796 0.768839 -2.778431 + 85 Co 2 6.723732 9.506109 0.770159 -2.782377 + 86 Co 2 6.731909 9.511068 0.757023 -2.779158 + 87 Co 2 6.725143 9.507936 0.766921 -2.782794 + 88 Co 2 6.734003 9.515325 0.750672 -2.781322 + 89 Co 2 6.726150 9.509509 0.764341 -2.783359 + 90 Co 2 6.742368 9.508480 0.749152 -2.766112 + 91 Co 2 6.733882 9.510737 0.755381 -2.776856 + 92 Co 2 6.729014 9.508020 0.762966 -2.779006 + 93 Co 2 6.741663 9.510424 0.747913 -2.768761 + 94 Co 2 6.724617 9.509081 0.766302 -2.784464 + 95 Co 2 6.747876 9.518537 0.733588 -2.770661 + 96 Co 2 6.731063 9.508704 0.760233 -2.777641 + 97 O 1 3.370907 3.389479 -0.760386 -0.018571 + 98 O 1 3.382193 3.378661 -0.760854 0.003532 + 99 O 1 3.388321 3.373081 -0.761402 0.015239 + 100 O 1 3.373679 3.378562 -0.752240 -0.004883 + 101 O 1 3.377998 3.374991 -0.752990 0.003007 + 102 O 1 3.379750 3.392111 -0.771861 -0.012361 + 103 O 1 3.376085 3.389466 -0.765551 -0.013381 + 104 O 1 3.392747 3.373497 -0.766244 0.019250 + 105 O 1 3.388510 3.373813 -0.762324 0.014697 + 106 O 1 3.391436 3.374378 -0.765814 0.017058 + 107 O 1 3.374451 3.377942 -0.752392 -0.003491 + 108 O 1 3.398227 3.367991 -0.766218 0.030237 + 109 O 1 3.372654 3.380024 -0.752678 -0.007371 + 110 O 1 3.393076 3.368256 -0.761332 0.024820 + 111 O 1 3.375573 3.378302 -0.753874 -0.002729 + 112 O 1 3.363498 3.393244 -0.756742 -0.029746 + 113 Co 3 9.511223 6.712781 0.775996 2.798443 + 114 Co 3 9.506500 6.696379 0.797121 2.810120 + 115 Co 3 9.506252 6.684831 0.808917 2.821421 + 116 Co 3 9.510858 6.706325 0.782817 2.804533 + 117 Co 3 9.507283 6.686467 0.806250 2.820816 + 118 Co 3 9.515006 6.734281 0.750713 2.780725 + 119 Co 3 9.517752 6.720940 0.761308 2.796812 + 120 Co 3 9.517954 6.716962 0.765084 2.800991 + 121 Co 3 9.535684 6.752171 0.712145 2.783513 + 122 Co 3 9.501669 6.699870 0.798461 2.801799 + 123 Co 3 9.508427 6.708757 0.782817 2.799670 + 124 Co 3 9.502245 6.699488 0.798267 2.802757 + 125 Co 3 9.518068 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-0.00771684 -0.01650920 0.00693337 + 408 1 O -0.00905396 0.01496015 -0.00784395 + 409 4 H -0.00142666 -0.01090909 -0.01086313 + 410 4 H 0.00026775 -0.01947758 0.01018539 + 411 1 O 0.00507474 0.01073573 0.01799615 + 412 4 H -0.00995290 -0.00490182 -0.00960728 + 413 4 H -0.00243358 -0.00354274 -0.00506111 + 414 1 O 0.01228283 0.04451576 -0.02824127 + 415 4 H 0.01175830 -0.01197417 0.02427502 + 416 4 H -0.02192872 -0.02429053 0.00607630 + 417 1 O -0.00378096 -0.03040616 -0.01208034 + 418 4 H 0.00159249 -0.01173587 0.01341170 + 419 4 H 0.00501933 0.03609966 0.00065300 + 420 1 O -0.02918881 -0.02071811 -0.02154946 + 421 4 H 0.01426536 0.00550573 0.00173156 + 422 4 H 0.01013166 0.00660128 0.00612525 + 423 1 O -0.00937076 -0.02036750 0.02802814 + 424 4 H 0.01871199 0.00627890 -0.00595163 + 425 4 H -0.01142564 0.01651649 -0.02026513 + 426 1 O 0.01091053 -0.00304684 0.00656331 + 427 4 H -0.00189367 -0.01298939 -0.00754405 + 428 4 H -0.01270402 0.02094293 0.00500898 + 429 1 O 0.00306230 0.02046107 0.02284075 + 430 4 H -0.00820284 -0.00773985 -0.00445590 + 431 4 H -0.00081187 -0.01029638 -0.01662490 + 432 1 O -0.00505303 -0.00259922 0.00180330 + 433 4 H -0.00189356 -0.00248095 0.00574579 + 434 4 H 0.00543514 0.00097547 0.00035584 + 435 1 O -0.00004487 -0.00937512 -0.01174998 + 436 4 H 0.01781175 0.01665371 -0.00811890 + 437 4 H -0.01065324 -0.00440508 0.01054721 + 438 1 O -0.00632168 -0.00531396 -0.02033817 + 439 4 H 0.00920591 0.01464113 0.02199218 + 440 4 H -0.00631036 -0.00855463 -0.00320868 + 441 1 O -0.01529187 -0.03551660 -0.01336212 + 442 4 H 0.00943280 0.03701506 0.01783988 + 443 4 H 0.00234092 -0.00298738 0.00019381 + 444 1 O 0.00899144 0.01660522 0.04293867 + 445 4 H -0.00552719 -0.02208509 -0.01539312 + 446 4 H -0.00142744 0.00528775 -0.02604852 + 447 1 O 0.04628603 0.01136785 0.00871893 + 448 4 H -0.03070370 -0.01249553 0.00034742 + 449 4 H -0.01324001 -0.00326653 -0.00742690 + 450 1 O -0.04038119 -0.00467671 -0.01186204 + 451 4 H 0.01060171 -0.02281064 0.00435735 + 452 4 H 0.00878956 0.02983354 -0.00140723 + 453 1 O -0.01649332 0.00893936 0.02383693 + 454 4 H 0.00899439 0.00670434 0.01140463 + 455 4 H 0.01751582 -0.01649919 -0.03504203 + 456 1 O -0.01129979 -0.00163045 0.01637600 + 457 4 H 0.00685860 0.00285160 -0.00842992 + 458 4 H 0.00846234 0.00105609 -0.00009621 + 459 1 O -0.00096622 -0.00212643 0.02069741 + 460 4 H 0.01829502 0.01435513 -0.01051892 + 461 4 H -0.01254706 -0.00779060 -0.01264840 + 462 1 O -0.00180084 -0.01772695 -0.00095050 + 463 4 H -0.00462139 0.00452370 0.00103457 + 464 4 H 0.00892529 0.00529258 -0.00524156 + 465 1 O -0.00571307 -0.02361166 0.01261198 + 466 4 H 0.00009780 0.00666772 -0.00742179 + 467 4 H -0.00076618 0.01811519 -0.01000328 + 468 1 O 0.00000381 0.02228806 0.00639550 + 469 4 H 0.01011585 -0.00871204 -0.01287204 + 470 4 H -0.00772632 -0.00389589 0.01649043 + 471 1 O -0.02867611 0.04363913 0.04355118 + 472 4 H 0.02818768 -0.01963402 -0.02760730 + 473 4 H 0.00064097 -0.01287943 -0.01911877 + 474 1 O 0.00950996 -0.02332467 0.00512851 + 475 4 H -0.01077858 0.00004568 0.00851291 + 476 4 H -0.00360492 0.00929457 -0.01415475 + 477 1 O -0.01225601 -0.01424702 -0.01127609 + 478 4 H 0.00815034 0.02029229 0.01380076 + 479 4 H 0.01181676 -0.01375254 -0.00583390 + 480 1 O -0.01292133 -0.02721514 -0.00871584 + 481 4 H 0.01199421 0.02578854 0.00212052 + 482 4 H 0.00851324 -0.01086057 0.00890034 + 483 1 O -0.00826496 0.04823687 0.01793020 + 484 4 H 0.02684167 -0.01097007 0.00739324 + 485 4 H -0.02317135 -0.03011842 -0.01315129 + 486 1 O 0.01922324 0.03281579 -0.02734101 + 487 4 H -0.01225633 -0.00660316 0.01411025 + 488 4 H 0.00025452 -0.01941481 0.01406113 + 489 1 O -0.00051170 0.00185518 -0.00520896 + 490 4 H -0.00045084 0.00418744 0.00651111 + 491 4 H 0.00284002 -0.00576879 -0.00156799 + 492 1 O -0.02592806 0.03505936 -0.01344788 + 493 4 H 0.00836033 -0.02861464 0.01102645 + 494 4 H 0.01923331 -0.01211907 0.00083016 + 495 1 O 0.00159100 0.03369581 0.01557022 + 496 4 H -0.00020566 -0.01330172 -0.02757895 + 497 4 H 0.00515043 -0.02070874 0.01140771 + 498 1 O 0.00144944 0.00610280 -0.01721067 + 499 4 H 0.00301951 0.00089742 -0.00013087 + 500 4 H -0.00269345 -0.00651957 0.00999523 + 501 1 O -0.02380279 0.01655034 0.01660949 + 502 4 H 0.00743878 0.00212530 -0.03003767 + 503 4 H 0.01629479 -0.02060007 0.01193822 + 504 1 O 0.02403298 0.00852891 -0.03145929 + 505 4 H -0.01029536 -0.01217934 0.00406974 + 506 4 H -0.01281163 0.00011016 0.02024623 + 507 1 O -0.00454109 0.00933059 -0.00467630 + 508 4 H 0.00670330 -0.00280410 0.00425865 + 509 4 H 0.00424577 -0.00199572 0.00345834 + 510 1 O -0.01563308 -0.00337148 0.01585332 + 511 4 H 0.00169318 0.00365450 -0.00560382 + 512 4 H 0.00378867 -0.01585415 -0.00673155 + 513 1 O 0.00141401 0.04807341 -0.02707424 + 514 4 H 0.00551396 -0.02044444 -0.00536611 + 515 4 H -0.00625257 -0.02770728 0.02951575 + 516 1 O -0.00652809 -0.02253916 -0.00448068 + 517 4 H 0.00699899 0.02327888 0.02088660 + 518 4 H 0.00038471 0.00215615 -0.01702234 + 519 1 O -0.03693703 0.01584715 -0.04370472 + 520 4 H 0.03708595 -0.00991329 0.03407963 + 521 4 H -0.00228343 0.00144510 0.00361843 + 522 1 O -0.02262356 -0.00749371 -0.01187223 + 523 4 H 0.00675687 0.01213139 -0.00371964 + 524 4 H 0.01192472 -0.00889396 0.01058039 + 525 1 O 0.01194092 -0.00066763 0.06607071 + 526 4 H 0.00092120 -0.01643000 -0.02283610 + 527 4 H -0.01252067 0.00320790 -0.02543286 + 528 1 O 0.00179620 0.01400094 0.00743097 + 529 4 H -0.00137811 -0.00833608 -0.00153651 + 530 4 H -0.00120220 0.00151810 -0.00681127 + 531 1 O -0.01826641 0.00124277 0.00299215 + 532 4 H 0.00187875 -0.00607141 -0.01091367 + 533 4 H 0.01807604 -0.00490283 -0.00415861 + SUM OF ATOMIC FORCES -0.00330593 0.00297017 0.00114771 0.00459002 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 16 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 430.43 410.41 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606224548E+05 -0.126606656971E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00448514 -12554.7610695510 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12576.2611357543 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00285408 -12620.5591428280 -6.58E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.41E+00 3.8 -12643.3026276691 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.41E+00 7.3 0.00284787 -12643.9526827626 -2.34E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.18E+00 3.7 -12638.1637699682 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.18E+00 7.3 0.00216868 -12650.8816072858 -6.93E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.14E+00 3.7 -12654.1242188954 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.14E+00 7.3 0.00150444 -12654.5459791895 -3.66E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.23E+00 3.8 -12657.6691804741 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.23E+00 7.3 0.00118007 -12657.9442006460 -3.40E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.12E+00 3.7 -12658.2113324817 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.12E+00 7.3 0.00094180 -12658.9456347754 -1.00E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.99E-01 3.8 -12659.5348849507 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.99E-01 7.4 0.00078060 -12659.5738066904 -6.28E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.70E-01 3.7 -12659.8273304606 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.70E-01 7.3 0.00048120 -12659.8778302652 -3.04E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.13E+00 3.7 -12660.0484146870 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.13E+00 7.3 0.00039978 -12660.0968566334 -2.19E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.13E+00 3.8 -12660.2485285251 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.13E+00 7.3 0.00037400 -12660.2485284054 -1.52E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.12E+00 3.8 -12660.3656448563 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.12E+00 7.3 0.00034169 -12660.3671047608 -1.19E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.99E-01 3.7 -12660.4457651896 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.99E-01 7.3 0.00030592 -12660.4491989281 -8.21E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.10E+00 3.7 -12660.5191515838 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.10E+00 7.3 0.00017048 -12660.5194089942 -7.02E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.18E+00 3.7 -12660.5504175596 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.18E+00 7.3 0.00013992 -12660.5571229624 -3.77E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.11E+00 3.8 -12660.5651711943 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.11E+00 7.3 0.00013981 -12660.5721274961 -1.50E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.96E-01 3.7 -12660.5852677559 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.96E-01 7.3 0.00010005 -12660.5854807534 -1.34E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.7 -12660.5946487231 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00008859 -12660.5958126880 -1.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.11E+00 3.7 -12660.6012462658 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.11E+00 7.3 0.00006996 -12660.6019072968 -6.09E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.13E+00 3.7 -12660.6063232567 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.13E+00 7.3 0.00006283 -12660.6064428840 -4.54E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.92E-01 3.7 -12660.6085906450 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.92E-01 7.3 0.00005441 -12660.6090322283 -2.59E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.16E+00 3.8 -12660.6118110856 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.16E+00 7.3 0.00004160 -12660.6124435653 -3.41E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.17E+00 3.8 -12660.6145552686 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.17E+00 7.3 0.00003749 -12660.6145627741 -2.12E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.85E-01 3.7 -12660.6145255212 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.85E-01 7.3 0.00003258 -12660.6154142209 -8.51E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.11E+00 3.7 -12660.6162163997 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.11E+00 7.3 0.00002181 -12660.6162682613 -8.54E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.15E+00 3.7 -12660.6167452812 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000409396566 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.68275648468898 + Hartree energy: 5809.86179791476934 + Exchange-correlation energy: -1762.06288883928210 + Dispersion energy: -1.39144354491392 + + DFT+U energy: -0.62782574768842 + + Total energy: -12660.61674528115327 + + outer SCF iter = 1 RMS gradient = 0.22E-04 energy = -12660.6167452812 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.7 0.00002847 -12660.6167759006 -5.08E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.13E+00 3.6 -12660.6174078186 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.13E+00 7.1 0.00003188 -12660.6175043015 -7.28E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.85E-01 3.6 -12660.6179731478 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.85E-01 7.1 0.00002575 -12660.6181188631 -6.15E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.59E-01 3.6 -12660.6183417645 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.59E-01 7.1 0.00001339 -12660.6183965380 -2.78E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.63E-01 3.6 -12660.6184763176 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.63E-01 7.1 0.00000928 -12660.6184766361 -8.01E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.76E-01 3.6 -12660.6185220450 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.76E-01 7.1 0.00000715 -12660.6185235801 -4.69E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.80E-01 3.6 -12660.6185529082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.80E-01 7.1 0.00000586 -12660.6185529852 -2.94E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.86E-01 3.6 -12660.6185739255 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.86E-01 7.1 0.00000506 -12660.6185740038 -2.10E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.72E-01 3.6 -12660.6185865756 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.72E-01 7.1 0.00000343 -12660.6185870877 -1.31E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.69E-01 3.6 -12660.6185928803 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.69E-01 7.1 0.00000265 -12660.6185928881 -5.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.81E-01 3.6 -12660.6185968859 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.81E-01 7.1 0.00000221 -12660.6185969817 -4.09E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.74E-01 3.6 -12660.6185995140 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.74E-01 7.1 0.00000160 -12660.6185995431 -2.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.65E-01 3.6 -12660.6186007126 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.65E-01 7.1 0.00000109 -12660.6186007326 -1.19E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.74E-01 3.6 -12660.6186013562 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.74E-01 7.1 0.00000086 -12660.6186013661 -6.33E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000409396566 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.58460010656017 + Hartree energy: 5809.94147914212772 + Exchange-correlation energy: -1762.04571081894187 + Dispersion energy: -1.39144354491392 + + DFT+U energy: -0.62838470218244 + + Total energy: -12660.61860136607720 + + outer SCF iter = 2 RMS gradient = 0.86E-06 energy = -12660.6186013661 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 179.9865345460 + Ideal and single determinant S**2 : 0.000000 94.548546 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.222301 3.303996 -0.526296 -0.081695 + 2 O 1 3.203886 3.312631 -0.516517 -0.108744 + 3 O 1 3.222905 3.304391 -0.527297 -0.081486 + 4 O 1 3.242586 3.313016 -0.555602 -0.070429 + 5 O 1 3.210395 3.288637 -0.499032 -0.078242 + 6 O 1 3.219952 3.309155 -0.529107 -0.089203 + 7 O 1 3.197863 3.279066 -0.476929 -0.081203 + 8 O 1 3.233480 3.313581 -0.547061 -0.080101 + 9 O 1 3.244428 3.302374 -0.546802 -0.057946 + 10 O 1 3.200418 3.226203 -0.426621 -0.025785 + 11 O 1 3.222867 3.297461 -0.520328 -0.074594 + 12 O 1 3.216930 3.287491 -0.504421 -0.070561 + 13 O 1 3.219143 3.284304 -0.503447 -0.065161 + 14 O 1 3.242936 3.315397 -0.558333 -0.072461 + 15 O 1 3.211201 3.284755 -0.495956 -0.073554 + 16 O 1 3.255156 3.313668 -0.568824 -0.058512 + 17 Co 2 6.707547 9.510966 0.781487 -2.803419 + 18 Co 2 6.714630 9.518004 0.767365 -2.803374 + 19 Co 2 6.706919 9.511339 0.781742 -2.804420 + 20 Co 2 6.725889 9.519571 0.754539 -2.793682 + 21 Co 2 6.713925 9.513634 0.772441 -2.799708 + 22 Co 2 6.714345 9.518061 0.767594 -2.803715 + 23 Co 2 6.705764 9.524726 0.769510 -2.818962 + 24 Co 2 6.719702 9.513575 0.766723 -2.793873 + 25 Co 2 6.719613 9.523005 0.757381 -2.803392 + 26 Co 2 6.694861 9.506345 0.798794 -2.811483 + 27 Co 2 6.710136 9.519787 0.770077 -2.809650 + 28 Co 2 6.722102 9.516041 0.761857 -2.793938 + 29 Co 2 6.696476 9.502824 0.800700 -2.806348 + 30 Co 2 6.730722 9.521050 0.748228 -2.790328 + 31 Co 2 6.692080 9.507949 0.799971 -2.815869 + 32 Co 2 6.692671 9.503480 0.803849 -2.810809 + 33 O 1 3.377448 3.382870 -0.760318 -0.005422 + 34 O 1 3.384431 3.382578 -0.767009 0.001852 + 35 O 1 3.378565 3.379417 -0.757982 -0.000852 + 36 O 1 3.385482 3.395601 -0.781083 -0.010119 + 37 O 1 3.370691 3.382234 -0.752925 -0.011543 + 38 O 1 3.380128 3.377368 -0.757495 0.002760 + 39 O 1 3.383752 3.364258 -0.748010 0.019495 + 40 O 1 3.379565 3.386537 -0.766103 -0.006972 + 41 O 1 3.356034 3.379268 -0.735302 -0.023234 + 42 O 1 3.378337 3.382478 -0.760815 -0.004140 + 43 O 1 3.367906 3.382140 -0.750047 -0.014234 + 44 O 1 3.363150 3.389808 -0.752958 -0.026657 + 45 O 1 3.382606 3.381266 -0.763872 0.001340 + 46 O 1 3.374713 3.370385 -0.745098 0.004327 + 47 O 1 3.394800 3.378910 -0.773710 0.015890 + 48 O 1 3.388906 3.383182 -0.772088 0.005725 + 49 Co 3 9.508224 6.724600 0.767176 2.783625 + 50 Co 3 9.503943 6.723579 0.772478 2.780364 + 51 Co 3 9.517299 6.737190 0.745511 2.780108 + 52 Co 3 9.511308 6.743760 0.744932 2.767548 + 53 Co 3 9.505489 6.733066 0.761445 2.772424 + 54 Co 3 9.511433 6.738123 0.750443 2.773310 + 55 Co 3 9.516958 6.734872 0.748170 2.782085 + 56 Co 3 9.509546 6.727216 0.763238 2.782329 + 57 Co 3 9.509761 6.728779 0.761460 2.780982 + 58 Co 3 9.508824 6.730753 0.760423 2.778072 + 59 Co 3 9.514366 6.728395 0.757239 2.785972 + 60 Co 3 9.508747 6.732348 0.758905 2.776400 + 61 Co 3 9.511751 6.731086 0.757162 2.780665 + 62 Co 3 9.518710 6.745907 0.735383 2.772804 + 63 Co 3 9.512372 6.738918 0.748711 2.773454 + 64 Co 3 9.507021 6.739859 0.753120 2.767162 + 65 O 1 3.386327 3.375344 -0.761671 0.010983 + 66 O 1 3.376884 3.380153 -0.757037 -0.003270 + 67 O 1 3.377566 3.373188 -0.750754 0.004378 + 68 O 1 3.388584 3.376578 -0.765162 0.012006 + 69 O 1 3.377902 3.374345 -0.752247 0.003557 + 70 O 1 3.363788 3.374631 -0.738419 -0.010843 + 71 O 1 3.367209 3.391872 -0.759081 -0.024663 + 72 O 1 3.369453 3.381148 -0.750601 -0.011695 + 73 O 1 3.376500 3.377861 -0.754361 -0.001361 + 74 O 1 3.377897 3.382659 -0.760556 -0.004762 + 75 O 1 3.380541 3.375899 -0.756440 0.004642 + 76 O 1 3.377496 3.372634 -0.750131 0.004862 + 77 O 1 3.376947 3.371014 -0.747961 0.005933 + 78 O 1 3.374264 3.366469 -0.740733 0.007795 + 79 O 1 3.370172 3.371213 -0.741385 -0.001040 + 80 O 1 3.387548 3.380661 -0.768209 0.006887 + 81 Co 2 6.725408 9.503378 0.771213 -2.777970 + 82 Co 2 6.728323 9.504505 0.767172 -2.776182 + 83 Co 2 6.743071 9.507065 0.749864 -2.763995 + 84 Co 2 6.753359 9.516996 0.729646 -2.763637 + 85 Co 2 6.737509 9.514869 0.747622 -2.777360 + 86 Co 2 6.727167 9.513687 0.759146 -2.786521 + 87 Co 2 6.734192 9.509994 0.755815 -2.775802 + 88 Co 2 6.736735 9.518478 0.744787 -2.781743 + 89 Co 2 6.740826 9.514959 0.744215 -2.774133 + 90 Co 2 6.749687 9.512609 0.737705 -2.762922 + 91 Co 2 6.728882 9.500335 0.770783 -2.771453 + 92 Co 2 6.736964 9.510120 0.752916 -2.773155 + 93 Co 2 6.740123 9.509733 0.750144 -2.769610 + 94 Co 2 6.722888 9.506854 0.770258 -2.783966 + 95 Co 2 6.725364 9.504870 0.769766 -2.779506 + 96 Co 2 6.739836 9.516130 0.744034 -2.776295 + 97 O 1 3.364252 3.386324 -0.750577 -0.022072 + 98 O 1 3.389864 3.371219 -0.761083 0.018644 + 99 O 1 3.408168 3.361249 -0.769417 0.046919 + 100 O 1 3.378509 3.381645 -0.760153 -0.003136 + 101 O 1 3.364243 3.390106 -0.754349 -0.025863 + 102 O 1 3.386286 3.372939 -0.759225 0.013347 + 103 O 1 3.376438 3.382024 -0.758463 -0.005586 + 104 O 1 3.386934 3.382668 -0.769603 0.004266 + 105 O 1 3.383676 3.377552 -0.761228 0.006123 + 106 O 1 3.368688 3.392680 -0.761368 -0.023992 + 107 O 1 3.377562 3.381994 -0.759557 -0.004432 + 108 O 1 3.374661 3.381723 -0.756384 -0.007062 + 109 O 1 3.374863 3.386336 -0.761199 -0.011473 + 110 O 1 3.376262 3.372297 -0.748560 0.003965 + 111 O 1 3.371823 3.386201 -0.758025 -0.014378 + 112 O 1 3.365917 3.390377 -0.756294 -0.024459 + 113 Co 3 9.510713 6.709442 0.779845 2.801272 + 114 Co 3 9.515786 6.708026 0.776189 2.807760 + 115 Co 3 9.513896 6.712911 0.773194 2.800985 + 116 Co 3 9.514383 6.712989 0.772628 2.801394 + 117 Co 3 9.509995 6.702520 0.787485 2.807475 + 118 Co 3 9.520435 6.731526 0.748038 2.788909 + 119 Co 3 9.523244 6.723710 0.753046 2.799534 + 120 Co 3 9.517508 6.714044 0.768448 2.803465 + 121 Co 3 9.505508 6.702959 0.791534 2.802549 + 122 Co 3 9.509974 6.694880 0.795147 2.815094 + 123 Co 3 9.509424 6.697656 0.792920 2.811767 + 124 Co 3 9.509282 6.707960 0.782758 2.801322 + 125 Co 3 9.521477 6.727034 0.751488 2.794443 + 126 Co 3 9.515220 6.715987 0.768793 2.799233 + 127 Co 3 9.513393 6.708890 0.777717 2.804503 + 128 Co 3 9.516327 6.721697 0.761977 2.794630 + 129 O 1 3.299770 3.208427 -0.508197 0.091343 + 130 O 1 3.284877 3.184065 -0.468943 0.100812 + 131 O 1 3.301444 3.211323 -0.512767 0.090121 + 132 O 1 3.274039 3.202060 -0.476098 0.071979 + 133 O 1 3.286512 3.196341 -0.482853 0.090171 + 134 O 1 3.302704 3.221053 -0.523757 0.081651 + 135 O 1 3.313645 3.259138 -0.572783 0.054507 + 136 O 1 3.291636 3.220072 -0.511708 0.071563 + 137 O 1 3.307641 3.235541 -0.543182 0.072099 + 138 O 1 3.314231 3.257151 -0.571382 0.057080 + 139 O 1 3.305791 3.209484 -0.515275 0.096307 + 140 O 1 3.305241 3.234669 -0.539910 0.070571 + 141 O 1 3.289372 3.209516 -0.498888 0.079856 + 142 O 1 3.317901 3.245917 -0.563818 0.071984 + 143 O 1 3.294479 3.215467 -0.509946 0.079012 + 144 O 1 3.310728 3.233120 -0.543848 0.077609 + 145 H 4 0.421427 0.423832 0.154741 -0.002405 + 146 H 4 0.419133 0.421893 0.158974 -0.002760 + 147 H 4 0.419651 0.424452 0.155897 -0.004801 + 148 H 4 0.428053 0.435751 0.136196 -0.007698 + 149 H 4 0.433868 0.442415 0.123717 -0.008546 + 150 H 4 0.424295 0.428885 0.146820 -0.004590 + 151 H 4 0.439723 0.444212 0.116065 -0.004489 + 152 H 4 0.423547 0.428728 0.147725 -0.005182 + 153 H 4 0.432826 0.438275 0.128899 -0.005449 + 154 H 4 0.407858 0.411907 0.180235 -0.004049 + 155 H 4 0.432015 0.437624 0.130361 -0.005610 + 156 H 4 0.429628 0.436488 0.133884 -0.006860 + 157 H 4 0.433017 0.438993 0.127990 -0.005976 + 158 H 4 0.419969 0.429332 0.150699 -0.009363 + 159 H 4 0.429754 0.436806 0.133440 -0.007052 + 160 H 4 0.436087 0.445204 0.118709 -0.009117 + 161 H 4 0.431583 0.425964 0.142453 0.005619 + 162 H 4 0.443151 0.439311 0.117538 0.003840 + 163 H 4 0.425450 0.422820 0.151730 0.002630 + 164 H 4 0.452065 0.446407 0.101527 0.005658 + 165 H 4 0.440566 0.436915 0.122518 0.003651 + 166 H 4 0.420254 0.415672 0.164074 0.004583 + 167 H 4 0.426621 0.420433 0.152945 0.006188 + 168 H 4 0.434068 0.425652 0.140280 0.008416 + 169 H 4 0.423939 0.414412 0.161649 0.009527 + 170 H 4 0.439231 0.433532 0.127237 0.005699 + 171 H 4 0.424894 0.419568 0.155538 0.005326 + 172 H 4 0.438030 0.428146 0.133824 0.009884 + 173 H 4 0.440053 0.432259 0.127688 0.007794 + 174 H 4 0.423539 0.414368 0.162094 0.009171 + 175 H 4 0.433715 0.426400 0.139885 0.007315 + 176 H 4 0.431238 0.424183 0.144579 0.007055 + 177 O 1 3.154244 3.152258 -0.306502 0.001986 + 178 H 4 0.425911 0.425844 0.148245 0.000066 + 179 H 4 0.417077 0.414936 0.167986 0.002141 + 180 O 1 3.175438 3.175531 -0.350969 -0.000092 + 181 H 4 0.425597 0.425600 0.148803 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WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.618601775973730 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00746012 0.01148370 0.04022365 + 2 1 O 0.00608281 0.01274769 0.03014090 + 3 1 O 0.00644315 -0.01033703 0.01960838 + 4 1 O -0.01117501 0.02270170 0.02322282 + 5 1 O -0.01597040 0.00763697 -0.02591786 + 6 1 O 0.00469626 -0.00409532 0.01948250 + 7 1 O -0.00840714 0.00571139 -0.00647428 + 8 1 O 0.00790195 0.00076486 0.01223229 + 9 1 O -0.00717471 0.01139599 -0.02224624 + 10 1 O 0.03751114 -0.00495854 0.03718141 + 11 1 O 0.00279824 0.00481491 -0.00870852 + 12 1 O -0.01405181 0.00009478 0.00516262 + 13 1 O 0.00988826 0.01080538 -0.00272969 + 14 1 O 0.00730318 -0.00076665 0.03786023 + 15 1 O -0.01818526 -0.00009226 0.01400703 + 16 1 O 0.00804000 0.01284792 0.00020875 + 17 2 Co 0.00736882 -0.00106538 0.00492483 + 18 2 Co 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-0.00335380 -0.01901087 + 468 1 O 0.03493993 -0.02076039 -0.01610184 + 469 4 H -0.02005515 0.02348768 -0.00034447 + 470 4 H -0.02089373 -0.00459443 0.02105115 + 471 1 O -0.02417147 0.00140833 0.01783648 + 472 4 H 0.01344732 -0.01570300 -0.00842079 + 473 4 H 0.00808840 0.01242536 -0.00099898 + 474 1 O -0.02934196 -0.02018520 0.00855468 + 475 4 H -0.00039672 0.00410190 -0.00423097 + 476 4 H 0.02099634 0.01376222 -0.00168990 + 477 1 O -0.00938692 0.00952539 -0.00380519 + 478 4 H 0.00235651 -0.00615341 -0.00544259 + 479 4 H 0.00063921 0.00232277 0.00428317 + 480 1 O 0.00448163 0.04740125 0.01774172 + 481 4 H -0.01002468 -0.00102630 -0.01410846 + 482 4 H -0.00175033 -0.03704410 -0.00869132 + 483 1 O 0.01368910 -0.00638787 0.00172356 + 484 4 H -0.01666208 -0.00282713 -0.00690551 + 485 4 H 0.00497073 0.01140704 0.00214549 + 486 1 O -0.01049577 0.01224597 0.02634530 + 487 4 H 0.01464222 -0.01116396 -0.02600275 + 488 4 H -0.00493712 -0.00239637 -0.00834117 + 489 1 O -0.00132467 0.02198211 0.00192037 + 490 4 H 0.01197778 0.00274110 0.01506765 + 491 4 H -0.00626131 -0.02128270 -0.01494174 + 492 1 O 0.02682082 0.01394368 -0.00556378 + 493 4 H -0.01121585 -0.01155687 0.01627195 + 494 4 H -0.01971583 -0.00227302 -0.00701156 + 495 1 O 0.00713355 -0.00760117 -0.01456739 + 496 4 H -0.00472321 0.00826923 0.01273075 + 497 4 H -0.00253629 0.00041633 -0.00668124 + 498 1 O 0.01633105 -0.00415685 -0.01004289 + 499 4 H 0.00533532 0.00238294 0.00477590 + 500 4 H -0.01741928 -0.00275648 0.00640051 + 501 1 O -0.00833974 -0.00317516 -0.04886141 + 502 4 H 0.01669376 0.00756009 0.03167570 + 503 4 H 0.00653586 -0.00395213 0.01003122 + 504 1 O -0.03589872 0.02469454 -0.01025638 + 505 4 H 0.04197323 -0.02634353 0.01218665 + 506 4 H 0.00185178 0.00359192 -0.00754407 + 507 1 O 0.01881448 0.03542414 0.02069848 + 508 4 H -0.01637498 -0.04037699 -0.00799591 + 509 4 H -0.00132647 0.00960270 -0.00870771 + 510 1 O -0.00916741 0.00466194 0.01420792 + 511 4 H -0.00478634 -0.00085994 0.00705032 + 512 4 H 0.00831358 -0.00309145 -0.01680875 + 513 1 O 0.00880770 0.01627394 0.02848715 + 514 4 H -0.00897365 -0.01487632 -0.01785953 + 515 4 H 0.00434603 -0.00588879 -0.01253535 + 516 1 O -0.00022717 -0.01886025 -0.01775528 + 517 4 H 0.00519749 0.02197172 0.01188601 + 518 4 H -0.00621404 -0.00846903 0.00595877 + 519 1 O 0.00412291 -0.02321720 0.01818588 + 520 4 H -0.00920205 0.00295522 -0.00933702 + 521 4 H 0.00149925 0.01761306 -0.00312684 + 522 1 O -0.00922295 0.00971604 0.00404938 + 523 4 H -0.00675783 0.00301376 -0.00535801 + 524 4 H 0.00763237 -0.01353034 0.00284343 + 525 1 O 0.02721704 -0.02098174 0.01881364 + 526 4 H 0.00105474 -0.00522987 0.00079797 + 527 4 H -0.02447101 0.01720541 -0.01870274 + 528 1 O -0.00752618 0.01184190 -0.00836664 + 529 4 H 0.00076434 -0.00363614 0.00370835 + 530 4 H 0.00140693 -0.01129296 0.00926728 + 531 1 O 0.01923053 -0.00136899 -0.00187906 + 532 4 H -0.00220886 -0.00565545 -0.00643336 + 533 4 H -0.01645661 0.00360877 0.01365425 + SUM OF ATOMIC FORCES 0.00992853 0.00240019 0.00308215 0.01066940 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 17 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 441.72 412.36 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606186018E+05 -0.126606627537E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00491302 -12567.2296620822 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12592.4663190723 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00288757 -12637.8421165494 -7.06E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.21E+00 3.7 -12646.8740208788 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.21E+00 7.3 0.00250900 -12651.0067485513 -1.32E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.14E+00 3.7 -12656.2946682401 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.14E+00 7.4 0.00144346 -12657.4968098071 -6.49E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.13E+00 3.7 -12659.3852923393 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.13E+00 7.3 0.00083476 -12659.4132713694 -1.92E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.13E+00 3.7 -12660.0576702117 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.13E+00 7.3 0.00052184 -12660.0576892240 -6.44E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.13E+00 3.7 -12660.3056795414 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.13E+00 7.3 0.00037340 -12660.3057554651 -2.48E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.18E+00 3.7 -12660.4671705131 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.18E+00 7.4 0.00031168 -12660.4800902078 -1.74E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.7 -12660.5661722239 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00019630 -12660.5741965947 -9.41E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.14E+00 3.7 -12660.6124596903 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.14E+00 7.3 0.00015096 -12660.6124837181 -3.83E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.14E+00 3.7 -12660.6349960949 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.14E+00 7.3 0.00011998 -12660.6349965316 -2.25E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.13E+00 3.8 -12660.6484645674 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.13E+00 7.3 0.00009640 -12660.6485027559 -1.35E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.14E+00 3.7 -12660.6575745859 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.14E+00 7.3 0.00007388 -12660.6575890836 -9.09E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.13E+00 3.7 -12660.6626039999 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.13E+00 7.3 0.00005554 -12660.6626214249 -5.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.15E+00 3.7 -12660.6658499209 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.15E+00 7.3 0.00004261 -12660.6659092388 -3.29E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.14E+00 3.7 -12660.6677714087 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.14E+00 7.3 0.00003256 -12660.6677740654 -1.86E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.14E+00 3.7 -12660.6688278465 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.14E+00 7.3 0.00002474 -12660.6688289627 -1.05E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.7 -12660.6694234057 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00001945 -12660.6694237497 -5.95E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.14E+00 3.7 -12660.6697904532 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.14E+00 7.3 0.00001510 -12660.6697904550 -3.67E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.7 -12660.6700115626 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00001160 -12660.6700115626 -2.21E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.15E+00 3.7 -12660.6701581641 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.15E+00 7.3 0.00000919 -12660.6701604717 -1.49E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.7 -12660.6702464507 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00000706 -12660.6702470239 -8.66E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.15E+00 3.7 -12660.6703014191 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.15E+00 7.3 0.00000572 -12660.6703016666 -5.46E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.13E+00 3.7 -12660.6703317020 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.13E+00 7.3 0.00000462 -12660.6703325323 -3.09E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.7 -12660.6703523359 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.3 0.00000373 -12660.6703523400 -1.98E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.14E+00 3.7 -12660.6703661504 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000444846980 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.26134528354305 + Hartree energy: 5808.66357602236985 + Exchange-correlation energy: -1762.49243052023712 + Dispersion energy: -1.39044144964139 + + DFT+U energy: -0.63327429223086 + + Total energy: -12660.67036615042343 + + outer SCF iter = 1 RMS gradient = 0.37E-05 energy = -12660.6703661504 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00000366 -12660.6703662141 -1.39E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.57E-01 3.6 -12660.6703707569 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.57E-01 7.1 0.00000288 -12660.6703716568 -5.44E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.94E-01 3.6 -12660.6703763519 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.94E-01 7.1 0.00000273 -12660.6703772167 -5.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.89E-01 3.6 -12660.6703819423 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.89E-01 7.1 0.00000253 -12660.6703819579 -4.74E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.72E-01 3.6 -12660.6703850862 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.72E-01 7.1 0.00000183 -12660.6703852616 -3.30E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.65E-01 3.6 -12660.6703867935 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.65E-01 7.0 0.00000119 -12660.6703868140 -1.55E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.70E-01 3.6 -12660.6703875224 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.70E-01 7.0 0.00000092 -12660.6703875265 -7.13E-07 + + *** SCF run converged in 13 steps *** + + + Electronic density on regular grids: -2551.9999999999 0.0000000001 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: 0.0000000000 + Total charge density g-space grids: 0.0000000000 + + Overlap energy of the core charge distribution: 0.00000444846980 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.26522076740548 + Hartree energy: 5808.66022499333121 + Exchange-correlation energy: -1762.49318412814659 + Dispersion energy: -1.39044144964139 + + DFT+U energy: -0.63306651523844 + + Total energy: -12660.67038752651752 + + outer SCF iter = 2 RMS gradient = 0.92E-06 energy = -12660.6703875265 + outer SCF loop converged in 2 iterations or 63 steps + + + Integrated absolute spin density : 180.0700669815 + Ideal and single determinant S**2 : 0.000000 94.565401 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.225500 3.306231 -0.531731 -0.080732 + 2 O 1 3.209294 3.299579 -0.508873 -0.090285 + 3 O 1 3.222006 3.286396 -0.508402 -0.064390 + 4 O 1 3.228259 3.297275 -0.525534 -0.069016 + 5 O 1 3.220952 3.285105 -0.506057 -0.064153 + 6 O 1 3.189626 3.295819 -0.485445 -0.106193 + 7 O 1 3.207827 3.287579 -0.495406 -0.079752 + 8 O 1 3.270621 3.316751 -0.587372 -0.046130 + 9 O 1 3.227063 3.301575 -0.528638 -0.074512 + 10 O 1 3.244094 3.300727 -0.544821 -0.056633 + 11 O 1 3.227739 3.310120 -0.537859 -0.082381 + 12 O 1 3.202275 3.276860 -0.479135 -0.074584 + 13 O 1 3.216666 3.282363 -0.499028 -0.065697 + 14 O 1 3.216778 3.301859 -0.518637 -0.085082 + 15 O 1 3.241932 3.300600 -0.542532 -0.058668 + 16 O 1 3.242521 3.289041 -0.531562 -0.046521 + 17 Co 2 6.715474 9.515331 0.769195 -2.799857 + 18 Co 2 6.731397 9.522743 0.745860 -2.791346 + 19 Co 2 6.688544 9.503431 0.808025 -2.814887 + 20 Co 2 6.707968 9.513060 0.778972 -2.805092 + 21 Co 2 6.726352 9.518990 0.754658 -2.792637 + 22 Co 2 6.708031 9.512597 0.779372 -2.804565 + 23 Co 2 6.685435 9.514052 0.800512 -2.828617 + 24 Co 2 6.702315 9.506764 0.790921 -2.804448 + 25 Co 2 6.710219 9.523763 0.766018 -2.813545 + 26 Co 2 6.718290 9.514559 0.767152 -2.796269 + 27 Co 2 6.690134 9.505777 0.804089 -2.815643 + 28 Co 2 6.732906 9.521540 0.745554 -2.788634 + 29 Co 2 6.709414 9.518431 0.772155 -2.809017 + 30 Co 2 6.717386 9.517445 0.765169 -2.800058 + 31 Co 2 6.712253 9.517935 0.769812 -2.805683 + 32 Co 2 6.689607 9.503045 0.807349 -2.813438 + 33 O 1 3.368520 3.394594 -0.763114 -0.026073 + 34 O 1 3.390431 3.369332 -0.759763 0.021099 + 35 O 1 3.377178 3.381980 -0.759158 -0.004801 + 36 O 1 3.380254 3.372346 -0.752599 0.007908 + 37 O 1 3.373848 3.374256 -0.748104 -0.000407 + 38 O 1 3.381666 3.376468 -0.758134 0.005198 + 39 O 1 3.369156 3.386755 -0.755911 -0.017599 + 40 O 1 3.374085 3.385663 -0.759748 -0.011578 + 41 O 1 3.374452 3.372883 -0.747335 0.001568 + 42 O 1 3.382943 3.379014 -0.761957 0.003929 + 43 O 1 3.371191 3.381343 -0.752534 -0.010152 + 44 O 1 3.359172 3.401977 -0.761149 -0.042805 + 45 O 1 3.378226 3.384899 -0.763125 -0.006674 + 46 O 1 3.368844 3.386469 -0.755313 -0.017625 + 47 O 1 3.380789 3.382658 -0.763447 -0.001870 + 48 O 1 3.381350 3.370641 -0.751991 0.010709 + 49 Co 3 9.511712 6.730484 0.757804 2.781228 + 50 Co 3 9.516284 6.749811 0.733905 2.766474 + 51 Co 3 9.514800 6.736902 0.748298 2.777899 + 52 Co 3 9.509064 6.737200 0.753736 2.771864 + 53 Co 3 9.511093 6.735912 0.752996 2.775181 + 54 Co 3 9.506923 6.732841 0.760236 2.774081 + 55 Co 3 9.515222 6.736802 0.747977 2.778420 + 56 Co 3 9.517129 6.741200 0.741671 2.775929 + 57 Co 3 9.514154 6.735234 0.750612 2.778920 + 58 Co 3 9.507191 6.722560 0.770249 2.784631 + 59 Co 3 9.517179 6.742539 0.740282 2.774640 + 60 Co 3 9.512025 6.732606 0.755368 2.779419 + 61 Co 3 9.508567 6.735931 0.755502 2.772636 + 62 Co 3 9.514831 6.730268 0.754901 2.784563 + 63 Co 3 9.521036 6.737706 0.741258 2.783330 + 64 Co 3 9.508975 6.729500 0.761525 2.779475 + 65 O 1 3.383052 3.385650 -0.768702 -0.002598 + 66 O 1 3.388973 3.367251 -0.756224 0.021721 + 67 O 1 3.393737 3.358136 -0.751872 0.035601 + 68 O 1 3.379814 3.379681 -0.759495 0.000133 + 69 O 1 3.384509 3.361481 -0.745990 0.023029 + 70 O 1 3.383112 3.381222 -0.764334 0.001890 + 71 O 1 3.382273 3.364740 -0.747012 0.017533 + 72 O 1 3.373515 3.381712 -0.755227 -0.008198 + 73 O 1 3.361754 3.378735 -0.740488 -0.016981 + 74 O 1 3.360587 3.392503 -0.753090 -0.031915 + 75 O 1 3.381368 3.374272 -0.755641 0.007096 + 76 O 1 3.381957 3.376377 -0.758334 0.005580 + 77 O 1 3.380394 3.376271 -0.756665 0.004123 + 78 O 1 3.363860 3.384395 -0.748255 -0.020535 + 79 O 1 3.378651 3.369655 -0.748307 0.008996 + 80 O 1 3.380788 3.366794 -0.747582 0.013993 + 81 Co 2 6.723365 9.506998 0.769637 -2.783633 + 82 Co 2 6.724005 9.507586 0.768410 -2.783581 + 83 Co 2 6.737830 9.511421 0.750748 -2.773591 + 84 Co 2 6.737500 9.512146 0.750354 -2.774646 + 85 Co 2 6.730645 9.510998 0.758357 -2.780353 + 86 Co 2 6.728197 9.508620 0.763183 -2.780423 + 87 Co 2 6.726565 9.502079 0.771357 -2.775514 + 88 Co 2 6.721956 9.504982 0.773062 -2.783026 + 89 Co 2 6.725431 9.508047 0.766522 -2.782616 + 90 Co 2 6.758039 9.520762 0.721199 -2.762723 + 91 Co 2 6.736683 9.510042 0.753275 -2.773359 + 92 Co 2 6.736680 9.514783 0.748537 -2.778103 + 93 Co 2 6.739257 9.515156 0.745587 -2.775900 + 94 Co 2 6.720139 9.505396 0.774465 -2.785256 + 95 Co 2 6.747544 9.515240 0.737217 -2.767696 + 96 Co 2 6.732771 9.509476 0.757753 -2.776705 + 97 O 1 3.381537 3.375201 -0.756738 0.006336 + 98 O 1 3.391365 3.376927 -0.768292 0.014438 + 99 O 1 3.390184 3.377286 -0.767471 0.012898 + 100 O 1 3.369416 3.377191 -0.746607 -0.007776 + 101 O 1 3.361181 3.388106 -0.749288 -0.026925 + 102 O 1 3.378202 3.386306 -0.764508 -0.008104 + 103 O 1 3.369775 3.389104 -0.758879 -0.019329 + 104 O 1 3.392928 3.376564 -0.769491 0.016364 + 105 O 1 3.389555 3.368070 -0.757625 0.021486 + 106 O 1 3.391653 3.378596 -0.770249 0.013058 + 107 O 1 3.376382 3.395989 -0.772371 -0.019607 + 108 O 1 3.383637 3.383068 -0.766705 0.000569 + 109 O 1 3.379534 3.389320 -0.768854 -0.009786 + 110 O 1 3.385491 3.370215 -0.755707 0.015276 + 111 O 1 3.383379 3.381228 -0.764607 0.002150 + 112 O 1 3.367256 3.387381 -0.754637 -0.020125 + 113 Co 3 9.513545 6.704875 0.781580 2.808671 + 114 Co 3 9.516748 6.714576 0.768676 2.802173 + 115 Co 3 9.515923 6.705691 0.778386 2.810232 + 116 Co 3 9.517508 6.719772 0.762720 2.797736 + 117 Co 3 9.509657 6.697770 0.792573 2.811887 + 118 Co 3 9.514363 6.715963 0.769675 2.798400 + 119 Co 3 9.517451 6.712747 0.769802 2.804704 + 120 Co 3 9.517980 6.718272 0.763749 2.799708 + 121 Co 3 9.505318 6.700149 0.794532 2.805169 + 122 Co 3 9.514078 6.707458 0.778464 2.806620 + 123 Co 3 9.506601 6.698867 0.794532 2.807735 + 124 Co 3 9.502555 6.692758 0.804686 2.809797 + 125 Co 3 9.509678 6.714356 0.775966 2.795322 + 126 Co 3 9.517508 6.723787 0.758704 2.793721 + 127 Co 3 9.514917 6.718432 0.766652 2.796485 + 128 Co 3 9.515630 6.704357 0.780013 2.811274 + 129 O 1 3.287606 3.244145 -0.531751 0.043462 + 130 O 1 3.307450 3.221069 -0.528519 0.086381 + 131 O 1 3.296824 3.215461 -0.512285 0.081363 + 132 O 1 3.280965 3.205222 -0.486187 0.075743 + 133 O 1 3.297983 3.214304 -0.512287 0.083679 + 134 O 1 3.273859 3.194470 -0.468329 0.079389 + 135 O 1 3.296726 3.245007 -0.541733 0.051720 + 136 O 1 3.280646 3.200022 -0.480668 0.080624 + 137 O 1 3.310062 3.231672 -0.541734 0.078390 + 138 O 1 3.287807 3.188297 -0.476104 0.099511 + 139 O 1 3.307779 3.235354 -0.543133 0.072425 + 140 O 1 3.302312 3.218413 -0.520725 0.083899 + 141 O 1 3.283190 3.204579 -0.487769 0.078610 + 142 O 1 3.314215 3.253506 -0.567721 0.060710 + 143 O 1 3.280421 3.204963 -0.485384 0.075457 + 144 O 1 3.286470 3.195607 -0.482078 0.090863 + 145 H 4 0.429968 0.436143 0.133889 -0.006175 + 146 H 4 0.429091 0.432761 0.138147 -0.003670 + 147 H 4 0.440487 0.447536 0.111976 -0.007049 + 148 H 4 0.427779 0.436462 0.135760 -0.008683 + 149 H 4 0.436432 0.444809 0.118760 -0.008377 + 150 H 4 0.434309 0.437573 0.128118 -0.003265 + 151 H 4 0.425623 0.428956 0.145421 -0.003333 + 152 H 4 0.430464 0.436575 0.132962 -0.006111 + 153 H 4 0.426123 0.432571 0.141306 -0.006448 + 154 H 4 0.419255 0.423747 0.156998 -0.004492 + 155 H 4 0.412043 0.419610 0.168347 -0.007566 + 156 H 4 0.441356 0.447398 0.111246 -0.006041 + 157 H 4 0.425389 0.433595 0.141017 -0.008206 + 158 H 4 0.417813 0.425647 0.156540 -0.007834 + 159 H 4 0.421987 0.431608 0.146405 -0.009622 + 160 H 4 0.446320 0.454113 0.099567 -0.007793 + 161 H 4 0.446571 0.440594 0.112834 0.005977 + 162 H 4 0.433857 0.428096 0.138047 0.005761 + 163 H 4 0.438161 0.434969 0.126870 0.003192 + 164 H 4 0.433771 0.425249 0.140980 0.008523 + 165 H 4 0.444800 0.437723 0.117477 0.007077 + 166 H 4 0.441475 0.438649 0.119876 0.002827 + 167 H 4 0.419821 0.414869 0.165310 0.004953 + 168 H 4 0.437502 0.431004 0.131494 0.006498 + 169 H 4 0.419200 0.407737 0.173063 0.011464 + 170 H 4 0.434941 0.428968 0.136091 0.005973 + 171 H 4 0.417091 0.410783 0.172126 0.006308 + 172 H 4 0.425940 0.421112 0.152948 0.004828 + 173 H 4 0.434663 0.429181 0.136155 0.005482 + 174 H 4 0.440496 0.433166 0.126338 0.007330 + 175 H 4 0.451649 0.443847 0.104504 0.007802 + 176 H 4 0.439552 0.434345 0.126103 0.005206 + 177 O 1 3.132326 3.131069 -0.263395 0.001257 + 178 H 4 0.437470 0.437451 0.125079 0.000019 + 179 H 4 0.429770 0.428092 0.142139 0.001678 + 180 O 1 3.171390 3.171505 -0.342895 -0.000115 + 181 H 4 0.420170 0.420165 0.159665 0.000004 + 182 H 4 0.426117 0.426235 0.147648 -0.000118 + 183 O 1 3.163622 3.161209 -0.324831 0.002413 + 184 H 4 0.436223 0.436086 0.127691 0.000137 + 185 H 4 0.422772 0.420794 0.156434 0.001978 + 186 O 1 3.169314 3.169221 -0.338535 0.000092 + 187 H 4 0.417116 0.417090 0.165794 0.000025 + 188 H 4 0.418024 0.417981 0.163995 0.000043 + 189 O 1 3.168347 3.168347 -0.336695 0.000000 + 190 H 4 0.426779 0.426779 0.146442 0.000000 + 191 H 4 0.418972 0.418972 0.162055 -0.000000 + 192 O 1 3.126431 3.126431 -0.252863 0.000000 + 193 H 4 0.430436 0.430436 0.139128 -0.000000 + 194 H 4 0.437226 0.437226 0.125548 -0.000000 + 195 O 1 3.127898 3.127898 -0.255795 -0.000000 + 196 H 4 0.427979 0.427979 0.144042 -0.000000 + 197 H 4 0.431978 0.431978 0.136045 -0.000000 + 198 O 1 3.152882 3.152572 -0.305454 0.000311 + 199 H 4 0.424515 0.424466 0.151020 0.000049 + 200 H 4 0.433935 0.433880 0.132185 0.000055 + 201 O 1 3.150093 3.150128 -0.300221 -0.000036 + 202 H 4 0.422626 0.422628 0.154746 -0.000002 + 203 H 4 0.429908 0.429911 0.140181 -0.000003 + 204 O 1 3.181513 3.181508 -0.363021 0.000004 + 205 H 4 0.419357 0.419343 0.161300 0.000014 + 206 H 4 0.417629 0.417629 0.164742 0.000001 + 207 O 1 3.158374 3.158375 -0.316749 -0.000001 + 208 H 4 0.422160 0.422161 0.155680 -0.000001 + 209 H 4 0.422800 0.422800 0.154400 -0.000000 + 210 O 1 3.173041 3.173041 -0.346082 0.000000 + 211 H 4 0.438498 0.438498 0.123003 -0.000000 + 212 H 4 0.408542 0.408542 0.182916 0.000000 + 213 O 1 3.154449 3.155324 -0.309773 -0.000875 + 214 H 4 0.416246 0.416643 0.167111 -0.000397 + 215 H 4 0.424762 0.424955 0.150283 -0.000194 + 216 O 1 3.149764 3.149764 -0.299528 0.000000 + 217 H 4 0.420861 0.420861 0.158279 0.000000 + 218 H 4 0.418616 0.418616 0.162767 -0.000000 + 219 O 1 3.146875 3.146035 -0.292910 0.000840 + 220 H 4 0.418105 0.418053 0.163842 0.000051 + 221 H 4 0.427007 0.426183 0.146810 0.000824 + 222 O 1 3.149830 3.149830 -0.299660 -0.000000 + 223 H 4 0.425232 0.425232 0.149536 -0.000000 + 224 H 4 0.425907 0.425907 0.148186 -0.000000 + 225 O 1 3.156717 3.156717 -0.313433 -0.000000 + 226 H 4 0.422813 0.422813 0.154373 -0.000000 + 227 H 4 0.442149 0.442149 0.115702 0.000000 + 228 O 1 3.167284 3.167281 -0.334565 0.000003 + 229 H 4 0.426954 0.426952 0.146094 0.000002 + 230 H 4 0.422812 0.422810 0.154378 0.000001 + 231 O 1 3.118856 3.118856 -0.237712 -0.000000 + 232 H 4 0.427908 0.427908 0.144185 -0.000000 + 233 H 4 0.416969 0.416969 0.166061 -0.000000 + 234 O 1 3.161686 3.161686 -0.323371 0.000000 + 235 H 4 0.427183 0.427183 0.145633 -0.000000 + 236 H 4 0.428461 0.428461 0.143079 0.000000 + 237 O 1 3.161751 3.161545 -0.323297 0.000206 + 238 H 4 0.425024 0.425023 0.149953 0.000002 + 239 H 4 0.418374 0.418239 0.163387 0.000135 + 240 O 1 3.149475 3.149715 -0.299190 -0.000239 + 241 H 4 0.411558 0.411604 0.176838 -0.000046 + 242 H 4 0.417098 0.417157 0.165744 -0.000059 + 243 O 1 3.205621 3.201944 -0.407564 0.003677 + 244 H 4 0.408405 0.406315 0.185280 0.002090 + 245 H 4 0.421290 0.421048 0.157663 0.000242 + 246 O 1 3.147309 3.147309 -0.294617 -0.000000 + 247 H 4 0.429312 0.429312 0.141376 -0.000000 + 248 H 4 0.421305 0.421305 0.157389 0.000000 + 249 O 1 3.169879 3.169879 -0.339758 -0.000000 + 250 H 4 0.417208 0.417209 0.165583 -0.000000 + 251 H 4 0.420372 0.420372 0.159256 -0.000000 + 252 O 1 3.147141 3.147141 -0.294282 -0.000000 + 253 H 4 0.430356 0.430356 0.139289 -0.000000 + 254 H 4 0.422311 0.422311 0.155377 0.000000 + 255 O 1 3.147056 3.147056 -0.294112 0.000000 + 256 H 4 0.433006 0.433006 0.133989 0.000000 + 257 H 4 0.435325 0.435325 0.129351 0.000000 + 258 O 1 3.157450 3.157450 -0.314900 -0.000000 + 259 H 4 0.413034 0.413034 0.173933 -0.000000 + 260 H 4 0.418190 0.418190 0.163620 0.000000 + 261 O 1 3.206950 3.206950 -0.413899 -0.000000 + 262 H 4 0.405273 0.405273 0.189455 0.000000 + 263 H 4 0.415040 0.415040 0.169920 0.000000 + 264 O 1 3.161851 3.161851 -0.323701 0.000000 + 265 H 4 0.413020 0.413020 0.173960 0.000000 + 266 H 4 0.427487 0.427487 0.145025 -0.000000 + 267 O 1 3.131400 3.131402 -0.262802 -0.000002 + 268 H 4 0.428817 0.428818 0.142366 -0.000001 + 269 H 4 0.419726 0.419730 0.160544 -0.000003 + 270 O 1 3.165357 3.165357 -0.330714 -0.000000 + 271 H 4 0.420514 0.420514 0.158973 -0.000000 + 272 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-0.00942300 0.01004731 + 516 1 O -0.02713493 -0.01284544 -0.02580043 + 517 4 H 0.00710813 0.00029192 0.00533524 + 518 4 H 0.01168732 0.00139002 0.02272067 + 519 1 O 0.00787989 -0.00175015 0.01341096 + 520 4 H -0.00203807 -0.00574171 -0.00010630 + 521 4 H -0.00332110 0.00469684 -0.00889947 + 522 1 O -0.00539202 -0.01438138 -0.01417819 + 523 4 H 0.00464597 0.00540442 -0.00437519 + 524 4 H -0.00539588 0.00237601 0.00530136 + 525 1 O -0.00755732 0.01805242 -0.01809178 + 526 4 H 0.00499568 -0.00055240 -0.00110325 + 527 4 H 0.00783138 -0.01165563 0.01449418 + 528 1 O 0.00210412 -0.03018392 -0.00641908 + 529 4 H 0.00702319 0.03095167 0.00267355 + 530 4 H 0.00666539 -0.00005661 0.00001243 + 531 1 O 0.01992896 -0.02405210 0.00109084 + 532 4 H 0.00229187 0.01445033 0.00183126 + 533 4 H -0.01821147 0.00833808 -0.00080505 + SUM OF ATOMIC FORCES 0.00193955 -0.00322148 0.00020942 0.00376612 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 18 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 365.65 409.62 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606703880E+05 -0.126606632027E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.3 0.00476222 -12562.8860914906 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12586.7939596581 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00280508 -12632.5608396935 -6.97E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.29E+00 3.7 -12648.7905403496 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.29E+00 7.3 0.00260441 -12649.1390622668 -1.66E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.15E+00 3.7 -12651.0471455136 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.15E+00 7.3 0.00157509 -12656.4156643030 -7.28E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.15E+00 3.7 -12659.0371063933 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.15E+00 7.3 0.00075252 -12659.0421917282 -2.63E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.20E+00 3.7 -12659.7829206259 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.20E+00 7.3 0.00055308 -12659.8270357962 -7.85E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.7 -12659.9332542625 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00054881 -12660.0631536884 -2.36E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.7 -12660.3268209906 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.4 0.00038014 -12660.3298854017 -2.67E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.7 -12660.4759771852 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00027564 -12660.4782201994 -1.48E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.11E+00 3.7 -12660.5321966381 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.11E+00 7.3 0.00021019 -12660.5376803806 -5.95E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.12E+00 3.7 -12660.5752988706 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.12E+00 7.4 0.00015647 -12660.5755627048 -3.79E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.13E+00 3.7 -12660.5988313416 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.13E+00 7.3 0.00016010 -12660.5991050585 -2.35E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.10E+00 3.7 -12660.6168543486 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.10E+00 7.3 0.00010305 -12660.6183663696 -1.93E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.16E+00 3.7 -12660.6288981297 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.16E+00 7.3 0.00008104 -12660.6301370681 -1.18E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.13E+00 3.7 -12660.6357518881 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.13E+00 7.3 0.00007601 -12660.6360596346 -5.92E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.10E+00 3.7 -12660.6400927085 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.10E+00 7.3 0.00005316 -12660.6403107002 -4.25E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.14E+00 3.7 -12660.6429402380 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.14E+00 7.3 0.00004256 -12660.6431374261 -2.83E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.7 -12660.6447449610 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00003311 -12660.6447654020 -1.63E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.12E+00 3.7 -12660.6457119603 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.12E+00 7.3 0.00002901 -12660.6457133943 -9.48E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.12E+00 3.7 -12660.6464324008 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.12E+00 7.3 0.00002256 -12660.6464325065 -7.19E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.13E+00 3.7 -12660.6469001282 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.13E+00 7.3 0.00001867 -12660.6469028017 -4.70E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.7 -12660.6472225562 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.3 0.00001417 -12660.6472225742 -3.20E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.13E+00 3.7 -12660.6474158967 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.13E+00 7.3 0.00001243 -12660.6474163638 -1.94E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.11E+00 3.7 -12660.6475258996 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.11E+00 7.3 0.00001009 -12660.6475341741 -1.18E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.7 -12660.6476279788 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.3 0.00000770 -12660.6476322494 -9.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.15E+00 3.8 -12660.6476939418 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000422685211 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.93604531897108 + Hartree energy: 5809.60621053595969 + Exchange-correlation energy: -1762.11030406901591 + Dispersion energy: -1.38900551202966 + + DFT+U energy: -0.61149879981174 + + Total energy: -12660.64769394176983 + + outer SCF iter = 1 RMS gradient = 0.77E-05 energy = -12660.6476939418 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000814 -12660.6476943305 -6.21E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.74E-01 3.6 -12660.6477293837 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.74E-01 7.1 0.00000683 -12660.6477295783 -3.52E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6477622473 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000721 -12660.6477658815 -3.63E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.73E-01 3.6 -12660.6477864480 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.73E-01 7.1 0.00000522 -12660.6477930253 -2.71E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.66E-01 3.6 -12660.6478056464 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.66E-01 7.1 0.00000358 -12660.6478058025 -1.28E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.68E-01 3.6 -12660.6478120451 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.68E-01 7.1 0.00000268 -12660.6478120541 -6.25E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.74E-01 3.6 -12660.6478158278 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.74E-01 7.1 0.00000210 -12660.6478158491 -3.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.77E-01 3.6 -12660.6478182723 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.77E-01 7.1 0.00000179 -12660.6478182765 -2.43E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.78E-01 3.6 -12660.6478200816 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.78E-01 7.1 0.00000145 -12660.6478200822 -1.81E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.68E-01 3.6 -12660.6478210854 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.68E-01 7.1 0.00000106 -12660.6478211099 -1.03E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.69E-01 3.6 -12660.6478216631 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.69E-01 7.1 0.00000082 -12660.6478216632 -5.53E-07 + + *** SCF run converged in 21 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000422685211 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6635.97438213370151 + Hartree energy: 5809.57399866833111 + Exchange-correlation energy: -1762.11625871745582 + Dispersion energy: -1.38900551202966 + + DFT+U energy: -0.61179681991829 + + Total energy: -12660.64782166321493 + + outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -12660.6478216632 + outer SCF loop converged in 2 iterations or 71 steps + + + Integrated absolute spin density : 180.0537425943 + Ideal and single determinant S**2 : 0.000000 94.551266 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.224279 3.303460 -0.527739 -0.079180 + 2 O 1 3.215564 3.307976 -0.523540 -0.092412 + 3 O 1 3.258795 3.310360 -0.569155 -0.051565 + 4 O 1 3.235305 3.287303 -0.522608 -0.051998 + 5 O 1 3.222025 3.292709 -0.514734 -0.070684 + 6 O 1 3.198468 3.302440 -0.500908 -0.103972 + 7 O 1 3.214350 3.286745 -0.501096 -0.072395 + 8 O 1 3.251486 3.297705 -0.549191 -0.046219 + 9 O 1 3.230590 3.307938 -0.538528 -0.077348 + 10 O 1 3.192114 3.219383 -0.411497 -0.027269 + 11 O 1 3.224186 3.315573 -0.539759 -0.091386 + 12 O 1 3.218550 3.302414 -0.520964 -0.083864 + 13 O 1 3.216054 3.274804 -0.490858 -0.058750 + 14 O 1 3.217524 3.317045 -0.534569 -0.099521 + 15 O 1 3.216459 3.286186 -0.502646 -0.069727 + 16 O 1 3.214156 3.300590 -0.514746 -0.086433 + 17 Co 2 6.718884 9.517459 0.763657 -2.798575 + 18 Co 2 6.708327 9.508808 0.782864 -2.800481 + 19 Co 2 6.700973 9.512538 0.786488 -2.811565 + 20 Co 2 6.712247 9.513741 0.774012 -2.801493 + 21 Co 2 6.726287 9.517111 0.756602 -2.790824 + 22 Co 2 6.728613 9.521673 0.749714 -2.793061 + 23 Co 2 6.698955 9.518290 0.782755 -2.819335 + 24 Co 2 6.701928 9.504871 0.793201 -2.802943 + 25 Co 2 6.711387 9.524480 0.764133 -2.813093 + 26 Co 2 6.704506 9.511159 0.784335 -2.806653 + 27 Co 2 6.698862 9.510741 0.790397 -2.811879 + 28 Co 2 6.714264 9.517448 0.768289 -2.803184 + 29 Co 2 6.687561 9.502649 0.809791 -2.815088 + 30 Co 2 6.728315 9.518871 0.752814 -2.790557 + 31 Co 2 6.707079 9.511606 0.781315 -2.804527 + 32 Co 2 6.710064 9.510374 0.779562 -2.800310 + 33 O 1 3.369988 3.396392 -0.766380 -0.026404 + 34 O 1 3.381196 3.375561 -0.756757 0.005635 + 35 O 1 3.375202 3.392731 -0.767933 -0.017529 + 36 O 1 3.352795 3.391681 -0.744476 -0.038886 + 37 O 1 3.375003 3.372769 -0.747772 0.002234 + 38 O 1 3.370721 3.393759 -0.764480 -0.023038 + 39 O 1 3.384477 3.365377 -0.749854 0.019101 + 40 O 1 3.373997 3.383346 -0.757343 -0.009349 + 41 O 1 3.373106 3.379714 -0.752820 -0.006607 + 42 O 1 3.368479 3.384760 -0.753239 -0.016280 + 43 O 1 3.382720 3.376232 -0.758952 0.006487 + 44 O 1 3.380276 3.376826 -0.757102 0.003450 + 45 O 1 3.381002 3.371157 -0.752159 0.009845 + 46 O 1 3.368880 3.386944 -0.755824 -0.018065 + 47 O 1 3.387713 3.363755 -0.751468 0.023958 + 48 O 1 3.388565 3.370324 -0.758890 0.018241 + 49 Co 3 9.516516 6.736927 0.746556 2.779589 + 50 Co 3 9.511325 6.743181 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!-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.647822006505521 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.01092059 -0.00078285 0.01263788 + 2 1 O 0.01201628 -0.00453316 0.01984231 + 3 1 O -0.00641620 0.02702528 0.01178194 + 4 1 O 0.00816080 0.03370091 -0.02861268 + 5 1 O 0.00350563 -0.01738500 -0.01663796 + 6 1 O 0.01146949 0.01198138 -0.01522586 + 7 1 O -0.00570149 -0.00067801 0.00778826 + 8 1 O -0.00549592 -0.00288772 -0.00199292 + 9 1 O -0.00675958 0.01020954 0.00193396 + 10 1 O 0.05423764 0.00099511 -0.01838721 + 11 1 O -0.00823965 0.01651674 0.00124326 + 12 1 O -0.00606345 -0.02918323 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-0.00161614 + 506 4 H -0.01341146 0.00761879 0.01382239 + 507 1 O -0.00850390 0.00012338 -0.00175925 + 508 4 H -0.00014285 0.00224913 -0.00078839 + 509 4 H 0.00239116 -0.00305474 -0.00567693 + 510 1 O 0.00627363 -0.00299761 -0.00772852 + 511 4 H -0.01049159 -0.00075083 0.00585288 + 512 4 H 0.00331948 -0.00175682 0.00045003 + 513 1 O 0.02898642 -0.01412794 -0.01203184 + 514 4 H -0.02080319 0.01149549 0.01068745 + 515 4 H -0.01060008 0.00219833 0.00161718 + 516 1 O 0.00516940 0.02599853 0.03827591 + 517 4 H -0.00736806 -0.01722045 -0.00936769 + 518 4 H -0.00049044 -0.01344618 -0.03182053 + 519 1 O 0.00966040 0.01994253 0.00038958 + 520 4 H 0.00365048 -0.00376800 0.00067725 + 521 4 H -0.00647053 -0.01083554 0.00184042 + 522 1 O 0.02437641 -0.01053568 0.01596212 + 523 4 H 0.00757960 0.00956622 -0.00698607 + 524 4 H -0.02563980 0.00682216 -0.00526984 + 525 1 O 0.00720718 -0.00288266 -0.00981509 + 526 4 H -0.00007740 -0.00365496 0.00331134 + 527 4 H -0.00858431 0.00771709 0.00044112 + 528 1 O -0.00302788 -0.01121493 -0.00072089 + 529 4 H -0.00245515 0.01192380 -0.00510212 + 530 4 H 0.00518450 -0.00228459 -0.00454082 + 531 1 O 0.01926694 0.01316043 -0.00064052 + 532 4 H -0.01260188 -0.00480721 0.00245686 + 533 4 H -0.00191546 -0.00472222 0.00793270 + SUM OF ATOMIC FORCES 0.00262258 -0.00227788 0.00300113 0.00459058 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 19 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 408.94 409.58 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606478220E+05 -0.126606623483E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00418394 -12566.4310381674 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12585.1368108554 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00250680 -12624.4267001139 -5.80E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.52E+00 3.7 -12644.2557327095 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.52E+00 7.3 0.00212764 -12647.3428441417 -2.29E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.22E+00 3.8 -12640.6820583813 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.22E+00 7.3 0.00108135 -12655.0321249715 -7.69E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.27E+00 3.7 -12657.2304404854 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.27E+00 7.3 0.00082001 -12657.3155712171 -2.28E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.42E+00 3.7 -12659.0844582057 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.42E+00 7.3 0.00104538 -12658.5848627410 -1.27E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.17E+00 3.7 -12656.7183949064 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.17E+00 7.4 0.00060977 -12659.5338420114 -9.49E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.20E+00 3.8 -12659.8354228705 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.20E+00 7.3 0.00062905 -12659.8428933430 -3.09E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.12E+00 3.7 -12660.0043359668 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.12E+00 7.3 0.00033835 -12660.1872047612 -3.44E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.16E+00 3.7 -12660.3070135936 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.16E+00 7.3 0.00022062 -12660.3146006939 -1.27E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.42E+00 3.7 -12660.4038445122 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.42E+00 7.3 0.00022935 -12660.4593807057 -1.45E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.26E+00 3.8 -12660.5154042547 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.26E+00 7.3 0.00018823 -12660.5528916475 -9.35E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.14E+00 3.7 -12660.5604781413 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.14E+00 7.3 0.00011940 -12660.5872931874 -3.44E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.16E+00 3.8 -12660.6033670851 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.16E+00 7.3 0.00006880 -12660.6037532602 -1.65E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.33E+00 3.8 -12660.6120765968 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.33E+00 7.3 0.00006463 -12660.6149537485 -1.12E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.33E+00 3.8 -12660.6247886795 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.33E+00 7.3 0.00006733 -12660.6247887979 -9.84E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.15E+00 3.7 -12660.6232628368 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.15E+00 7.3 0.00005223 -12660.6298229166 -5.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.29E+00 3.8 -12660.6342354120 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.29E+00 7.3 0.00004536 -12660.6354772492 -5.65E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.34E+00 3.7 -12660.6403938066 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.34E+00 7.3 0.00004106 -12660.6405081941 -5.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.21E+00 3.7 -12660.6420624143 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.21E+00 7.3 0.00003918 -12660.6430189796 -2.51E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.18E+00 3.8 -12660.6449302004 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.18E+00 7.3 0.00002753 -12660.6449887837 -1.97E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.33E+00 3.8 -12660.6464052195 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.33E+00 7.3 0.00002631 -12660.6467869149 -1.80E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.37E+00 3.7 -12660.6486185724 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.37E+00 7.3 0.00002905 -12660.6486421453 -1.86E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.27E+00 3.7 -12660.6500329869 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.27E+00 7.3 0.00003446 -12660.6502740116 -1.63E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.21E+00 3.7 -12660.6519282092 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.21E+00 7.3 0.00002707 -12660.6520683401 -1.79E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.28E+00 3.7 -12660.6534576498 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000415846317 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.85678633376665 + Hartree energy: 5808.91378302752310 + Exchange-correlation energy: -1762.34922204690793 + Dispersion energy: -1.38387743811873 + + DFT+U energy: -0.61178604185557 + + Total energy: -12660.65345764982339 + + outer SCF iter = 1 RMS gradient = 0.27E-04 energy = -12660.6534576498 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00004177 -12660.6535537311 -1.49E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.91E-01 3.6 -12660.6546734484 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.91E-01 7.1 0.00004671 -12660.6546904576 -1.14E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.78E-01 3.6 -12660.6558798927 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.78E-01 7.2 0.00003435 -12660.6559127358 -1.22E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.58E-01 3.6 -12660.6563440994 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.58E-01 7.1 0.00002063 -12660.6564031887 -4.90E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.60E-01 3.6 -12660.6565863878 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.60E-01 7.1 0.00001463 -12660.6565866161 -1.83E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.64E-01 3.6 -12660.6566838692 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.64E-01 7.1 0.00000963 -12660.6566841599 -9.75E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.66E-01 3.6 -12660.6567276259 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.66E-01 7.1 0.00000727 -12660.6567276596 -4.35E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.79E-01 3.6 -12660.6567566369 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.79E-01 7.1 0.00000636 -12660.6567574963 -2.98E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.73E-01 3.6 -12660.6567783997 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.73E-01 7.1 0.00000463 -12660.6567785477 -2.11E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.61E-01 3.6 -12660.6567876319 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.61E-01 7.1 0.00000309 -12660.6567879617 -9.41E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.81E-01 3.6 -12660.6567931845 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.81E-01 7.1 0.00000282 -12660.6567935181 -5.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.73E-01 3.6 -12660.6567976394 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.73E-01 7.1 0.00000214 -12660.6567976900 -4.17E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.58E-01 3.6 -12660.6567994717 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.58E-01 7.1 0.00000136 -12660.6567996004 -1.91E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.70E-01 3.6 -12660.6568005004 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.70E-01 7.1 0.00000106 -12660.6568005269 -9.26E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.77E-01 3.7 -12660.6568011388 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.77E-01 7.1 0.00000082 -12660.6568011439 -6.17E-07 + + *** SCF run converged in 29 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000415846317 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.78695148540464 + Hartree energy: 5808.96979674362046 + Exchange-correlation energy: -1762.33916774320414 + Dispersion energy: -1.38387743811873 + + DFT+U energy: -0.61136270732418 + + Total energy: -12660.65680114385577 + + outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -12660.6568011439 + outer SCF loop converged in 2 iterations or 79 steps + + + Integrated absolute spin density : 180.0696414091 + Ideal and single determinant S**2 : 0.000000 94.569410 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.214404 3.309214 -0.523618 -0.094811 + 2 O 1 3.224449 3.304538 -0.528988 -0.080089 + 3 O 1 3.233120 3.294226 -0.527345 -0.061106 + 4 O 1 3.224553 3.306626 -0.531179 -0.082074 + 5 O 1 3.243828 3.302862 -0.546690 -0.059034 + 6 O 1 3.191604 3.297004 -0.488608 -0.105400 + 7 O 1 3.215269 3.293165 -0.508434 -0.077896 + 8 O 1 3.258434 3.310394 -0.568828 -0.051959 + 9 O 1 3.209707 3.287965 -0.497672 -0.078258 + 10 O 1 3.254764 3.314113 -0.568877 -0.059350 + 11 O 1 3.243375 3.316161 -0.559536 -0.072786 + 12 O 1 3.226776 3.296161 -0.522937 -0.069386 + 13 O 1 3.215996 3.285779 -0.501775 -0.069782 + 14 O 1 3.231127 3.311538 -0.542665 -0.080411 + 15 O 1 3.220036 3.285198 -0.505235 -0.065162 + 16 O 1 3.239418 3.311757 -0.551175 -0.072339 + 17 Co 2 6.713625 9.516704 0.769671 -2.803079 + 18 Co 2 6.731242 9.515197 0.753562 -2.783955 + 19 Co 2 6.721328 9.517800 0.760871 -2.796472 + 20 Co 2 6.704671 9.511482 0.783846 -2.806811 + 21 Co 2 6.719550 9.511222 0.769229 -2.791672 + 22 Co 2 6.733079 9.515527 0.751393 -2.782448 + 23 Co 2 6.696721 9.518803 0.784476 -2.822082 + 24 Co 2 6.690068 9.502667 0.807264 -2.812599 + 25 Co 2 6.692881 9.513734 0.793384 -2.820853 + 26 Co 2 6.702917 9.508557 0.788526 -2.805640 + 27 Co 2 6.705378 9.513846 0.780777 -2.808468 + 28 Co 2 6.698457 9.510068 0.791475 -2.811611 + 29 Co 2 6.693217 9.504804 0.801979 -2.811587 + 30 Co 2 6.719443 9.519612 0.760945 -2.800168 + 31 Co 2 6.692040 9.496393 0.811566 -2.804353 + 32 Co 2 6.720820 9.515190 0.763990 -2.794370 + 33 O 1 3.374482 3.386872 -0.761354 -0.012390 + 34 O 1 3.390819 3.384913 -0.775732 0.005907 + 35 O 1 3.379355 3.391410 -0.770765 -0.012054 + 36 O 1 3.358115 3.391379 -0.749494 -0.033264 + 37 O 1 3.381360 3.377175 -0.758535 0.004184 + 38 O 1 3.376421 3.395963 -0.772384 -0.019542 + 39 O 1 3.368922 3.394003 -0.762925 -0.025080 + 40 O 1 3.376931 3.379321 -0.756252 -0.002390 + 41 O 1 3.393148 3.375056 -0.768204 0.018093 + 42 O 1 3.382617 3.379256 -0.761874 0.003361 + 43 O 1 3.378459 3.386230 -0.764689 -0.007771 + 44 O 1 3.386732 3.369732 -0.756465 0.017000 + 45 O 1 3.380012 3.379915 -0.759927 0.000097 + 46 O 1 3.376506 3.383941 -0.760447 -0.007435 + 47 O 1 3.385014 3.371025 -0.756038 0.013989 + 48 O 1 3.374363 3.379976 -0.754339 -0.005614 + 49 Co 3 9.505299 6.726638 0.768063 2.778661 + 50 Co 3 9.504809 6.725863 0.769327 2.778946 + 51 Co 3 9.517992 6.740781 0.741226 2.777211 + 52 Co 3 9.505137 6.732828 0.762035 2.772309 + 53 Co 3 9.512460 6.731539 0.756001 2.780921 + 54 Co 3 9.511912 6.732057 0.756031 2.779855 + 55 Co 3 9.513040 6.737190 0.749770 2.775850 + 56 Co 3 9.509552 6.731917 0.758531 2.777635 + 57 Co 3 9.508459 6.740019 0.751522 2.768440 + 58 Co 3 9.504513 6.726818 0.768668 2.777695 + 59 Co 3 9.510178 6.725790 0.764032 2.784388 + 60 Co 3 9.511510 6.732642 0.755847 2.778868 + 61 Co 3 9.508825 6.733294 0.757881 2.775531 + 62 Co 3 9.507577 6.725994 0.766430 2.781583 + 63 Co 3 9.511382 6.731885 0.756733 2.779497 + 64 Co 3 9.514489 6.744386 0.741125 2.770103 + 65 O 1 3.370158 3.381133 -0.751291 -0.010975 + 66 O 1 3.374434 3.385553 -0.759987 -0.011118 + 67 O 1 3.396583 3.347912 -0.744495 0.048671 + 68 O 1 3.364324 3.385760 -0.750083 -0.021436 + 69 O 1 3.363344 3.382502 -0.745846 -0.019158 + 70 O 1 3.371992 3.384647 -0.756638 -0.012655 + 71 O 1 3.395672 3.382295 -0.777967 0.013377 + 72 O 1 3.384363 3.370418 -0.754780 0.013945 + 73 O 1 3.372192 3.386368 -0.758560 -0.014176 + 74 O 1 3.373925 3.385751 -0.759676 -0.011826 + 75 O 1 3.369805 3.375529 -0.745334 -0.005725 + 76 O 1 3.385662 3.374002 -0.759664 0.011661 + 77 O 1 3.376619 3.376825 -0.753444 -0.000206 + 78 O 1 3.381968 3.367299 -0.749267 0.014668 + 79 O 1 3.384012 3.378675 -0.762687 0.005336 + 80 O 1 3.377185 3.385543 -0.762728 -0.008358 + 81 Co 2 6.735902 9.513628 0.750470 -2.777727 + 82 Co 2 6.722569 9.506523 0.770908 -2.783954 + 83 Co 2 6.736746 9.512097 0.751157 -2.775350 + 84 Co 2 6.737696 9.512534 0.749770 -2.774838 + 85 Co 2 6.728570 9.511481 0.759950 -2.782911 + 86 Co 2 6.738215 9.510730 0.751055 -2.772515 + 87 Co 2 6.742124 9.518526 0.739350 -2.776403 + 88 Co 2 6.732987 9.508297 0.758716 -2.775310 + 89 Co 2 6.737776 9.515189 0.747035 -2.777413 + 90 Co 2 6.735715 9.503312 0.760973 -2.767597 + 91 Co 2 6.735885 9.509869 0.754246 -2.773984 + 92 Co 2 6.728548 9.507505 0.763947 -2.778957 + 93 Co 2 6.729241 9.503906 0.766853 -2.774665 + 94 Co 2 6.738459 9.517237 0.744304 -2.778778 + 95 Co 2 6.727939 9.511480 0.760581 -2.783540 + 96 Co 2 6.736559 9.513399 0.750042 -2.776840 + 97 O 1 3.380675 3.379976 -0.760651 0.000698 + 98 O 1 3.378948 3.371364 -0.750312 0.007584 + 99 O 1 3.379349 3.388157 -0.767507 -0.008808 + 100 O 1 3.378189 3.374995 -0.753184 0.003193 + 101 O 1 3.386015 3.365710 -0.751725 0.020305 + 102 O 1 3.387920 3.373183 -0.761103 0.014737 + 103 O 1 3.372152 3.380500 -0.752652 -0.008348 + 104 O 1 3.384037 3.375127 -0.759165 0.008910 + 105 O 1 3.379909 3.372833 -0.752742 0.007075 + 106 O 1 3.385344 3.379519 -0.764863 0.005826 + 107 O 1 3.369817 3.376891 -0.746708 -0.007074 + 108 O 1 3.377080 3.385054 -0.762134 -0.007974 + 109 O 1 3.377165 3.385738 -0.762903 -0.008573 + 110 O 1 3.385212 3.363108 -0.748320 0.022104 + 111 O 1 3.380581 3.377351 -0.757932 0.003230 + 112 O 1 3.371483 3.391961 -0.763444 -0.020477 + 113 Co 3 9.515116 6.716107 0.768777 2.799009 + 114 Co 3 9.507170 6.688034 0.804796 2.819136 + 115 Co 3 9.510591 6.699609 0.789801 2.810982 + 116 Co 3 9.514892 6.715715 0.769393 2.799177 + 117 Co 3 9.516869 6.710740 0.772391 2.806128 + 118 Co 3 9.523184 6.718042 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dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.656801403794816 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O 0.00459061 0.00263431 0.02955643 + 2 1 O 0.01862076 0.00889780 0.02949986 + 3 1 O 0.01843798 -0.04919920 -0.04496619 + 4 1 O 0.01249283 0.00743572 0.03271435 + 5 1 O 0.00674212 -0.00455370 0.02270786 + 6 1 O 0.01805774 -0.00700179 0.00628896 + 7 1 O 0.00856155 -0.00445976 -0.01248077 + 8 1 O 0.00559523 0.00185688 -0.00327230 + 9 1 O -0.01634562 0.00991109 -0.01325887 + 10 1 O 0.02295869 -0.01146247 0.02879132 + 11 1 O -0.00460243 0.00954101 -0.00453909 + 12 1 O 0.00061433 0.03432238 0.03230806 + 13 1 O -0.00857926 0.00851827 0.00938383 + 14 1 O 0.00933304 -0.01198218 0.04550321 + 15 1 O 0.00131942 0.01212973 -0.00784627 + 16 1 O -0.01226783 0.00341608 -0.01164503 + 17 2 Co -0.01210735 0.00280458 -0.00574620 + 18 2 Co -0.00774096 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-0.00057363 + 422 4 H -0.01186033 0.01352088 -0.00030173 + 423 1 O -0.00139718 -0.00929568 0.02030449 + 424 4 H 0.01041754 0.01221615 -0.00602920 + 425 4 H -0.00489869 0.00122187 -0.01826520 + 426 1 O -0.01800983 -0.02916439 -0.02525904 + 427 4 H 0.01366723 0.00829120 0.02046030 + 428 4 H -0.00293009 0.00775269 0.00283520 + 429 1 O 0.01062003 0.03253782 -0.00761661 + 430 4 H -0.01223289 -0.03095290 0.00804921 + 431 4 H -0.00086807 -0.00822251 0.00308735 + 432 1 O -0.01153923 0.00267420 0.00873924 + 433 4 H 0.01390424 -0.01310662 0.00404958 + 434 4 H -0.00519558 0.01394292 -0.01649478 + 435 1 O 0.00464889 -0.00924491 0.00048939 + 436 4 H -0.00742647 0.00098557 0.01325639 + 437 4 H -0.00680994 0.00678260 -0.00227700 + 438 1 O -0.00329678 0.00376336 -0.00976113 + 439 4 H 0.01817112 -0.00679024 0.02074221 + 440 4 H -0.01524960 -0.00025928 -0.01052277 + 441 1 O -0.02203842 0.01326080 -0.01640439 + 442 4 H 0.00623652 -0.00309094 0.00285376 + 443 4 H 0.01232296 -0.00506863 -0.00039815 + 444 1 O 0.00822268 -0.02206585 0.01418656 + 445 4 H 0.00602094 0.00507173 0.01121291 + 446 4 H -0.00279562 0.00831573 -0.01373514 + 447 1 O 0.00321534 -0.00811705 -0.01123509 + 448 4 H -0.00830026 0.00331135 0.00790271 + 449 4 H 0.00948891 0.00687052 0.00559552 + 450 1 O 0.01259939 0.02296056 -0.04072272 + 451 4 H 0.00875469 -0.00335650 0.02779814 + 452 4 H -0.01612950 -0.01390735 0.00867367 + 453 1 O -0.00546823 -0.00704249 -0.03376615 + 454 4 H -0.00770646 -0.00110178 0.01490106 + 455 4 H 0.00619384 0.00839232 0.01813472 + 456 1 O 0.00102544 0.00249450 -0.00252261 + 457 4 H 0.00897930 -0.00152036 0.00849558 + 458 4 H -0.01463062 0.00541999 -0.00516803 + 459 1 O 0.02402377 0.01848843 0.03211562 + 460 4 H -0.00273080 -0.00118321 -0.01656916 + 461 4 H -0.01230506 -0.02830679 0.00122930 + 462 1 O -0.01334712 -0.00967515 -0.00614597 + 463 4 H 0.00325163 0.01066044 0.00283693 + 464 4 H 0.00179421 0.00150942 0.00473366 + 465 1 O 0.00073140 0.00286953 0.00493235 + 466 4 H -0.00296081 -0.00800747 -0.00119680 + 467 4 H -0.00157243 0.00777508 -0.00963908 + 468 1 O -0.00382932 0.00179279 -0.02684238 + 469 4 H 0.00173582 -0.00094183 0.00595245 + 470 4 H -0.00526500 0.00064676 0.01361816 + 471 1 O 0.01478708 0.04294697 0.01010964 + 472 4 H -0.01719310 -0.02602710 -0.01608643 + 473 4 H 0.00770776 0.00430570 0.00670864 + 474 1 O -0.01342792 -0.00831693 -0.02717451 + 475 4 H 0.01167017 0.00249606 0.03020828 + 476 4 H 0.00374385 0.00759243 0.00096490 + 477 1 O -0.00026736 -0.01637085 0.00882252 + 478 4 H 0.00427399 0.00548758 -0.01099997 + 479 4 H 0.00764358 0.00819541 0.00627851 + 480 1 O 0.02826629 -0.00345859 0.00587964 + 481 4 H -0.01043247 -0.00104735 -0.00514212 + 482 4 H -0.01149763 -0.00080479 -0.00318283 + 483 1 O -0.00035179 -0.01413672 0.00972036 + 484 4 H -0.00048860 0.00017948 -0.00855594 + 485 4 H -0.01089724 0.01061718 0.00229387 + 486 1 O 0.00114802 -0.01804422 0.01122622 + 487 4 H -0.00307014 0.00370269 0.00273477 + 488 4 H -0.00605423 0.00790229 -0.01050018 + 489 1 O 0.01142259 0.04089514 -0.00542672 + 490 4 H -0.00803613 -0.03519429 -0.00098002 + 491 4 H -0.00500988 0.00118541 0.00549890 + 492 1 O 0.02966750 0.01321356 -0.00766221 + 493 4 H -0.00331662 -0.00675549 0.00874172 + 494 4 H -0.02543670 -0.00588189 -0.00515973 + 495 1 O -0.04903844 -0.00247378 0.02218728 + 496 4 H 0.00396319 -0.00224785 -0.00247426 + 497 4 H 0.03912855 0.00349725 -0.01932564 + 498 1 O -0.00643157 0.00181735 -0.00268968 + 499 4 H 0.00328561 -0.00777943 0.01466651 + 500 4 H 0.00615591 0.00645254 -0.00996775 + 501 1 O 0.00119337 -0.00200050 0.02418182 + 502 4 H 0.00231510 0.00003303 -0.00608046 + 503 4 H 0.00080337 0.00489837 -0.02242441 + 504 1 O 0.01255945 0.00321588 0.00509463 + 505 4 H -0.01677385 -0.01030875 -0.01064183 + 506 4 H 0.01174990 0.00163961 -0.00654755 + 507 1 O 0.02353438 -0.04032048 0.02870358 + 508 4 H 0.01352995 0.03579469 -0.02833484 + 509 4 H -0.03313260 0.00797532 0.00933063 + 510 1 O 0.01795038 -0.01318212 0.01353964 + 511 4 H -0.01202469 0.00288676 0.00382599 + 512 4 H -0.00711559 0.00928747 -0.01680397 + 513 1 O 0.03076199 -0.03707785 0.00982939 + 514 4 H -0.02836066 0.03781044 -0.00683286 + 515 4 H -0.00147489 0.00221946 -0.00196760 + 516 1 O -0.01771911 -0.01494353 -0.01309113 + 517 4 H 0.01418552 0.00344645 0.00365746 + 518 4 H 0.00072116 0.01011757 0.01424026 + 519 1 O -0.00290554 0.00671058 0.00735471 + 520 4 H -0.00254948 0.00613278 -0.00952682 + 521 4 H -0.00289736 -0.02031305 -0.00180566 + 522 1 O 0.01769678 -0.00767725 0.02200736 + 523 4 H -0.00932743 0.01841890 -0.02253272 + 524 4 H -0.00642047 -0.00015538 -0.00064643 + 525 1 O 0.01092904 -0.02112455 -0.00829872 + 526 4 H 0.00067224 0.00533187 0.02568045 + 527 4 H -0.00791005 0.01867195 -0.02072510 + 528 1 O 0.00592691 -0.02044339 -0.02510983 + 529 4 H -0.01015035 0.01538210 0.00823990 + 530 4 H 0.00579382 0.01178873 0.00763380 + 531 1 O -0.00236235 0.00870008 0.00282020 + 532 4 H 0.00567937 0.00020251 -0.00097507 + 533 4 H -0.00089141 -0.00214457 -0.00356446 + SUM OF ATOMIC FORCES 0.00745607 0.00312314 0.00027743 0.00808850 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 20 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 451.68 411.79 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606568014E+05 -0.126606620563E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00428269 -12568.3994085387 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12587.9176268820 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00256812 -12626.8235964700 -5.84E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.41E+00 3.7 -12645.2509108960 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.41E+00 7.3 0.00318145 -12646.4457410350 -1.96E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.17E+00 3.8 -12633.6023598501 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.17E+00 7.3 0.00170142 -12651.7948256519 -5.35E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.23E+00 3.7 -12656.1201911980 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.23E+00 7.3 0.00092582 -12656.4136454399 -4.62E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.25E+00 3.7 -12657.8826989678 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.25E+00 7.3 0.00052019 -12657.8855646582 -1.47E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.30E+00 3.8 -12658.4392542848 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.30E+00 7.3 0.00040273 -12658.4561267477 -5.71E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.31E+00 3.8 -12658.8148246586 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.31E+00 7.3 0.00031765 -12658.8153156096 -3.59E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.19E+00 3.7 -12658.8927033584 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.19E+00 7.3 0.00033384 -12658.9498507394 -1.35E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.23E+00 3.8 -12659.1246597894 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.23E+00 7.3 0.00029486 -12659.1298465922 -1.80E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.33E+00 3.7 -12659.3147491744 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.33E+00 7.3 0.00037372 -12659.3139647720 -1.84E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.85E-01 3.7 -12658.8676993076 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.85E-01 7.3 0.00034644 -12659.3806051603 -6.66E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.20E+00 3.7 -12659.4961397657 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.20E+00 7.3 0.00026070 -12659.5542017729 -1.74E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.17E+00 3.7 -12659.6348007459 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.17E+00 7.3 0.00024896 -12659.6375628279 -8.34E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.21E+00 3.7 -12659.7283859929 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.21E+00 7.3 0.00017820 -12659.7308105346 -9.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.25E+00 3.8 -12659.7831669628 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.25E+00 7.3 0.00020273 -12659.7840274793 -5.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.20E+00 3.8 -12659.8415410843 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.20E+00 7.4 0.00017587 -12659.8438278480 -5.98E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.27E+00 3.8 -12659.9002125242 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.27E+00 7.3 0.00018187 -12659.9037317939 -5.99E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.19E+00 3.8 -12659.9400499959 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.19E+00 7.3 0.00017027 -12659.9499602840 -4.62E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.20E+00 3.8 -12659.9901925648 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.20E+00 7.3 0.00015620 -12659.9902120858 -4.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.29E+00 3.7 -12660.0351330844 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.29E+00 7.3 0.00016877 -12660.0419510546 -5.17E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.22E+00 3.7 -12660.0851719335 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.22E+00 7.3 0.00018289 -12660.0914262076 -4.95E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.17E+00 3.7 -12660.1271098923 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.17E+00 7.3 0.00018392 -12660.1338176803 -4.24E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.20E+00 3.7 -12660.1793875649 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.20E+00 7.3 0.00017286 -12660.1804684147 -4.67E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.17E+00 3.7 -12660.2166935994 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.17E+00 7.3 0.00014671 -12660.2173721694 -3.69E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.25E+00 3.8 -12660.2526052416 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000474135138 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6638.45517433574423 + Hartree energy: 5807.89389034664600 + Exchange-correlation energy: -1762.57329413218599 + Dispersion energy: -1.38964699481397 + + DFT+U energy: -0.55958789567709 + + Total energy: -12660.25260524163059 + + outer SCF iter = 1 RMS gradient = 0.15E-03 energy = -12660.2526052416 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00034218 -12660.2555866295 -3.82E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.14E+00 3.7 -12660.3505327598 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.14E+00 7.3 0.00058831 -12660.3681638869 -1.13E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.43E-01 3.7 -12659.9673551734 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.43E-01 7.3 0.00045193 -12660.4560851088 -8.79E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.68E-01 3.7 -12660.5327738063 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.68E-01 7.3 0.00032729 -12660.5443181348 -8.82E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.66E-01 3.7 -12660.5943940052 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.66E-01 7.3 0.00025740 -12660.5944222827 -5.01E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.60E-01 3.7 -12660.6227838700 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.60E-01 7.3 0.00018487 -12660.6230359231 -2.86E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.57E-01 3.7 -12660.6369830180 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.57E-01 7.3 0.00015593 -12660.6370281632 -1.40E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.62E-01 3.7 -12660.6477158421 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.62E-01 7.3 0.00011226 -12660.6477732148 -1.07E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.49E-01 3.7 -12660.6518838622 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.49E-01 7.3 0.00006450 -12660.6521829818 -4.41E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.73E-01 3.8 -12660.6541219928 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.73E-01 7.3 0.00005651 -12660.6543541064 -2.17E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.74E-01 3.7 -12660.6560387533 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.74E-01 7.3 0.00004712 -12660.6560389410 -1.68E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.63E-01 3.7 -12660.6570111998 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.63E-01 7.3 0.00003756 -12660.6570402407 -1.00E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.57E-01 3.7 -12660.6576066487 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.57E-01 7.3 0.00002853 -12660.6576135595 -5.73E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.60E-01 3.7 -12660.6579619688 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.60E-01 7.3 0.00002138 -12660.6579629581 -3.49E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.67E-01 3.7 -12660.6581789021 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.67E-01 7.3 0.00001693 -12660.6581810718 -2.18E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.72E-01 3.7 -12660.6583275279 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.72E-01 7.3 0.00001437 -12660.6583282743 -1.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.72E-01 3.7 -12660.6584338588 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.72E-01 7.3 0.00001231 -12660.6584338608 -1.06E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.60E-01 3.7 -12660.6584957709 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.60E-01 7.3 0.00001026 -12660.6584983679 -6.45E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.61E-01 3.7 -12660.6585444595 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.61E-01 7.3 0.00000855 -12660.6585444962 -4.61E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.66E-01 3.8 -12660.6585789727 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.66E-01 7.4 0.00000672 -12660.6585791737 -3.47E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.73E-01 3.7 -12660.6586026761 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.73E-01 7.3 0.00000527 -12660.6586028940 -2.37E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.69E-01 3.7 -12660.6586166053 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.69E-01 7.3 0.00000421 -12660.6586166551 -1.38E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.77E-01 3.7 -12660.6586262676 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.77E-01 7.3 0.00000353 -12660.6586263599 -9.70E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.64E-01 3.7 -12660.6586318084 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.64E-01 7.3 0.00000276 -12660.6586320362 -5.68E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.59E-01 3.7 -12660.6586352517 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.59E-01 7.3 0.00000226 -12660.6586352708 -3.23E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.57E-01 3.7 -12660.6586373399 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000474135138 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.49937326563122 + Hartree energy: 5808.48295678186878 + Exchange-correlation energy: -1762.56418744385451 + Dispersion energy: -1.38964699481397 + + DFT+U energy: -0.60799204742402 + + Total energy: -12660.65863733993501 + + outer SCF iter = 2 RMS gradient = 0.23E-05 energy = -12660.6586373399 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00000181 -12660.6586373438 -2.07E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.47E-01 3.6 -12660.6586378839 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.47E-01 7.1 0.00000150 -12660.6586384358 -1.09E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6586396306 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000146 -12660.6586402320 -1.80E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.57E-01 3.6 -12660.6586403200 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.57E-01 7.1 0.00000100 -12660.6586410976 -8.66E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.67E-01 3.6 -12660.6586415692 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.67E-01 7.1 0.00000078 -12660.6586415806 -4.83E-07 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000474135138 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.49781243304278 + Hartree energy: 5808.48424401813463 + Exchange-correlation energy: -1762.56390976853118 + Dispersion energy: -1.38964699481397 + + DFT+U energy: -0.60800036709112 + + Total energy: -12660.65864158060322 + + outer SCF iter = 3 RMS gradient = 0.78E-06 energy = -12660.6586415806 + outer SCF loop converged in 3 iterations or 109 steps + + + Integrated absolute spin density : 180.0446539558 + Ideal and single determinant S**2 : 0.000000 94.565480 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.225444 3.306206 -0.531649 -0.080762 + 2 O 1 3.232274 3.312497 -0.544771 -0.080223 + 3 O 1 3.234936 3.291535 -0.526470 -0.056599 + 4 O 1 3.221375 3.286406 -0.507782 -0.065031 + 5 O 1 3.218087 3.286105 -0.504192 -0.068017 + 6 O 1 3.184509 3.293243 -0.477752 -0.108734 + 7 O 1 3.205074 3.296936 -0.502009 -0.091862 + 8 O 1 3.213131 3.296677 -0.509808 -0.083546 + 9 O 1 3.200392 3.286691 -0.487082 -0.086299 + 10 O 1 3.243960 3.315023 -0.558983 -0.071062 + 11 O 1 3.224327 3.311571 -0.535898 -0.087245 + 12 O 1 3.221007 3.289718 -0.510725 -0.068711 + 13 O 1 3.226232 3.286073 -0.512305 -0.059842 + 14 O 1 3.210149 3.286916 -0.497065 -0.076768 + 15 O 1 3.235974 3.295709 -0.531683 -0.059736 + 16 O 1 3.210215 3.283053 -0.493268 -0.072837 + 17 Co 2 6.702737 9.511576 0.785687 -2.808839 + 18 Co 2 6.734344 9.527315 0.738341 -2.792972 + 19 Co 2 6.719964 9.513517 0.766519 -2.793552 + 20 Co 2 6.712485 9.515261 0.772253 -2.802776 + 21 Co 2 6.734733 9.517778 0.747489 -2.783044 + 22 Co 2 6.725453 9.519273 0.755274 -2.793820 + 23 Co 2 6.729642 9.528367 0.741991 -2.798724 + 24 Co 2 6.713778 9.512584 0.773638 -2.798805 + 25 Co 2 6.692315 9.512883 0.794802 -2.820567 + 26 Co 2 6.714791 9.510911 0.774298 -2.796120 + 27 Co 2 6.699466 9.507635 0.792898 -2.808169 + 28 Co 2 6.708916 9.511230 0.779854 -2.802314 + 29 Co 2 6.718639 9.516737 0.764624 -2.798099 + 30 Co 2 6.701803 9.506250 0.791947 -2.804447 + 31 Co 2 6.708821 9.515473 0.775706 -2.806652 + 32 Co 2 6.714369 9.513434 0.772197 -2.799065 + 33 O 1 3.367951 3.384065 -0.752016 -0.016113 + 34 O 1 3.375791 3.370763 -0.746554 0.005028 + 35 O 1 3.382165 3.383619 -0.765784 -0.001454 + 36 O 1 3.377404 3.380590 -0.757994 -0.003186 + 37 O 1 3.369817 3.377879 -0.747696 -0.008062 + 38 O 1 3.379117 3.380393 -0.759511 -0.001276 + 39 O 1 3.380631 3.379437 -0.760068 0.001193 + 40 O 1 3.360868 3.394625 -0.755494 -0.033757 + 41 O 1 3.370578 3.382314 -0.752891 -0.011736 + 42 O 1 3.384944 3.377705 -0.762649 0.007238 + 43 O 1 3.370538 3.384496 -0.755034 -0.013959 + 44 O 1 3.376208 3.380373 -0.756581 -0.004166 + 45 O 1 3.371203 3.381669 -0.752872 -0.010466 + 46 O 1 3.381796 3.380525 -0.762321 0.001271 + 47 O 1 3.393355 3.370560 -0.763914 0.022795 + 48 O 1 3.380726 3.389292 -0.770018 -0.008567 + 49 Co 3 9.510752 6.735317 0.753931 2.775435 + 50 Co 3 9.511319 6.730660 0.758021 2.780659 + 51 Co 3 9.512749 6.727844 0.759407 2.784905 + 52 Co 3 9.509239 6.728234 0.762528 2.781005 + 53 Co 3 9.517971 6.741592 0.740437 2.776380 + 54 Co 3 9.505937 6.730936 0.763127 2.775001 + 55 Co 3 9.513111 6.738923 0.747966 2.774189 + 56 Co 3 9.512394 6.736393 0.751213 2.776001 + 57 Co 3 9.509293 6.727480 0.763228 2.781813 + 58 Co 3 9.504985 6.725489 0.769526 2.779496 + 59 Co 3 9.508813 6.729425 0.761762 2.779388 + 60 Co 3 9.515858 6.735028 0.749114 2.780831 + 61 Co 3 9.511137 6.735981 0.752881 2.775156 + 62 Co 3 9.511192 6.735212 0.753596 2.775979 + 63 Co 3 9.514575 6.741988 0.743437 2.772588 + 64 Co 3 9.512419 6.737729 0.749852 2.774689 + 65 O 1 3.369066 3.391784 -0.760850 -0.022717 + 66 O 1 3.378597 3.380138 -0.758735 -0.001541 + 67 O 1 3.401789 3.362497 -0.764285 0.039292 + 68 O 1 3.372240 3.386890 -0.759130 -0.014650 + 69 O 1 3.382593 3.372334 -0.754927 0.010259 + 70 O 1 3.381691 3.370486 -0.752177 0.011205 + 71 O 1 3.369378 3.376556 -0.745934 -0.007177 + 72 O 1 3.370610 3.382617 -0.753226 -0.012007 + 73 O 1 3.373182 3.378606 -0.751788 -0.005424 + 74 O 1 3.376000 3.384152 -0.760153 -0.008152 + 75 O 1 3.385286 3.374536 -0.759822 0.010750 + 76 O 1 3.396999 3.368184 -0.765182 0.028815 + 77 O 1 3.360870 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H 4 1.000 0.218 0.218 0.000 0.564 + 518 H 4 1.000 0.210 0.210 0.000 0.580 + 519 O 1 6.000 3.590 3.590 0.000 -1.179 + 520 H 4 1.000 0.203 0.203 -0.000 0.594 + 521 H 4 1.000 0.207 0.207 -0.000 0.586 + 522 O 1 6.000 3.565 3.565 0.000 -1.130 + 523 H 4 1.000 0.216 0.216 0.000 0.568 + 524 H 4 1.000 0.210 0.210 0.000 0.580 + 525 O 1 6.000 3.576 3.576 0.000 -1.151 + 526 H 4 1.000 0.210 0.210 0.000 0.580 + 527 H 4 1.000 0.207 0.207 0.000 0.587 + 528 O 1 6.000 3.582 3.582 0.000 -1.164 + 529 H 4 1.000 0.202 0.202 -0.000 0.597 + 530 H 4 1.000 0.219 0.219 -0.000 0.563 + 531 O 1 6.000 3.591 3.589 0.002 -1.180 + 532 H 4 1.000 0.204 0.204 0.000 0.592 + 533 H 4 1.000 0.218 0.218 0.000 0.564 + + Total Charge 0.001 + !-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is 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-0.00445871 0.00045714 + 378 1 O -0.00331562 -0.00573749 0.00481708 + 379 4 H 0.00004189 0.00445783 -0.00216991 + 380 4 H 0.00369187 0.00598002 -0.00397244 + 381 1 O -0.00831284 -0.00520272 0.02481826 + 382 4 H 0.00333387 0.02138927 -0.01508656 + 383 4 H 0.00807003 -0.01161770 -0.00196085 + 384 1 O 0.00478326 -0.00420798 0.00356301 + 385 4 H -0.00734449 0.00308433 0.00731808 + 386 4 H 0.00767309 0.00528609 -0.00934442 + 387 1 O -0.00335889 0.01847084 -0.00589006 + 388 4 H 0.00950543 -0.00881056 0.00341006 + 389 4 H -0.00795118 -0.01535136 0.00397202 + 390 1 O 0.01016749 -0.00093801 -0.01057705 + 391 4 H -0.01789922 -0.00277077 -0.00115480 + 392 4 H 0.00522112 -0.00007546 0.01248868 + 393 1 O 0.01244078 -0.01481610 -0.01659129 + 394 4 H 0.00015849 0.00417835 -0.00606223 + 395 4 H -0.00152052 0.01523129 0.01803966 + 396 1 O 0.00888835 -0.02239284 -0.01812183 + 397 4 H -0.00598958 0.01656928 0.01780370 + 398 4 H -0.00030880 0.00210835 0.00102257 + 399 1 O -0.00805082 0.02006727 -0.00307023 + 400 4 H 0.00101681 0.00315478 -0.00541105 + 401 4 H 0.00613789 -0.01915395 0.00260010 + 402 1 O -0.01356533 -0.02168009 -0.01545738 + 403 4 H -0.00288045 -0.00270581 0.00223475 + 404 4 H 0.01906524 0.01449794 0.01405628 + 405 1 O -0.04396480 -0.00203472 -0.00273958 + 406 4 H 0.02508293 0.00394571 -0.00664000 + 407 4 H 0.01474548 0.00103750 0.00944769 + 408 1 O -0.01775147 -0.01925044 0.01630605 + 409 4 H 0.03208421 0.03675456 -0.01281400 + 410 4 H -0.00805177 -0.00977955 -0.00548210 + 411 1 O 0.01243751 -0.01933374 0.01947612 + 412 4 H -0.00448807 0.00412086 -0.00423853 + 413 4 H -0.00125405 0.02302696 -0.00571390 + 414 1 O -0.01169713 0.00924852 -0.00100356 + 415 4 H 0.01051734 -0.00194173 -0.00716222 + 416 4 H 0.00009332 -0.01039755 0.00321834 + 417 1 O 0.01241042 -0.01928258 -0.02381825 + 418 4 H -0.00420712 0.00535255 0.01060990 + 419 4 H 0.00326845 0.01803785 0.01090032 + 420 1 O 0.00368290 -0.02473059 -0.01262582 + 421 4 H 0.00131473 0.00308462 0.00685854 + 422 4 H -0.00335072 0.02342357 0.00896558 + 423 1 O -0.02197706 0.01142343 -0.00126981 + 424 4 H 0.00457790 0.00553783 -0.01171074 + 425 4 H 0.01566279 -0.01952072 0.01500654 + 426 1 O -0.00196206 0.00253705 0.00004670 + 427 4 H 0.00009494 0.01283899 -0.00222372 + 428 4 H -0.00010911 -0.01121043 -0.00344616 + 429 1 O 0.00604063 0.01662609 -0.01032363 + 430 4 H -0.00704033 0.00417295 0.01125998 + 431 4 H 0.00312012 -0.01830090 0.00071826 + 432 1 O 0.03995059 -0.03769965 0.03656688 + 433 4 H -0.04472637 0.03149813 -0.02669594 + 434 4 H 0.00381597 0.00623569 -0.01030609 + 435 1 O 0.02975738 0.03191271 -0.01603693 + 436 4 H -0.01407056 -0.03665903 0.00174795 + 437 4 H -0.00051393 0.00119333 0.01560547 + 438 1 O -0.02693548 0.02867051 -0.01991100 + 439 4 H 0.03641965 -0.02144277 0.03600999 + 440 4 H -0.01311518 -0.01570529 -0.01912247 + 441 1 O 0.01979754 -0.00217437 -0.00081666 + 442 4 H 0.00203601 -0.02388008 -0.00985505 + 443 4 H -0.01671365 0.03365749 0.01158612 + 444 1 O 0.01614497 -0.00029212 -0.00199538 + 445 4 H 0.00760129 -0.00332180 0.01228559 + 446 4 H -0.01509003 0.00020437 -0.01839555 + 447 1 O -0.00584703 -0.00761844 -0.00732274 + 448 4 H 0.00325215 0.00876774 -0.00888526 + 449 4 H 0.00528028 -0.01063276 0.02461787 + 450 1 O -0.01130591 0.01506386 -0.03858897 + 451 4 H 0.01286623 -0.00332636 0.02005301 + 452 4 H -0.01493019 -0.00906316 0.00852222 + 453 1 O 0.02672743 -0.02758792 0.00485208 + 454 4 H -0.02083345 0.00587940 -0.00120686 + 455 4 H 0.00016958 0.02040570 -0.00272101 + 456 1 O -0.05838494 0.05925491 -0.00651310 + 457 4 H 0.01358344 -0.02326693 0.02062190 + 458 4 H 0.04491189 -0.03381436 -0.02367361 + 459 1 O 0.01758914 0.01802500 -0.01673520 + 460 4 H -0.00220238 -0.00427588 -0.00209514 + 461 4 H -0.02634287 -0.00886548 0.00907194 + 462 1 O -0.03828337 -0.01105584 -0.00729828 + 463 4 H 0.02003945 0.00615067 0.00608842 + 464 4 H 0.02390004 0.00174622 0.00544339 + 465 1 O -0.00628927 0.00215571 0.01360220 + 466 4 H -0.00456072 0.00420766 0.00689422 + 467 4 H 0.01319973 -0.01205592 -0.01965559 + 468 1 O -0.00353107 -0.00432313 -0.01260152 + 469 4 H 0.00392096 0.00910946 -0.01071140 + 470 4 H -0.00447676 -0.00317372 0.01683963 + 471 1 O 0.00565960 0.00497901 0.00503461 + 472 4 H -0.00286766 -0.00531314 0.00271049 + 473 4 H 0.00287614 0.00188578 0.00037079 + 474 1 O 0.00577863 0.01758449 -0.00506056 + 475 4 H -0.00094708 0.00044934 -0.00226605 + 476 4 H -0.00029100 -0.01284508 0.00509918 + 477 1 O 0.02110973 0.01080889 0.01282969 + 478 4 H -0.00429762 -0.02358435 -0.01279605 + 479 4 H -0.01264020 0.01281785 0.00253585 + 480 1 O -0.00315550 0.01431107 -0.02263843 + 481 4 H 0.01086552 -0.00632252 0.02098400 + 482 4 H 0.00746327 -0.01289290 0.00056514 + 483 1 O 0.01341014 0.03481705 -0.01634927 + 484 4 H -0.00242450 0.01271737 -0.00034723 + 485 4 H -0.01325671 -0.03803760 0.02105616 + 486 1 O -0.00637222 0.01018621 -0.00722644 + 487 4 H 0.00154669 -0.00324390 0.00425295 + 488 4 H 0.00523017 -0.00758416 0.00517649 + 489 1 O -0.04140289 0.00546348 -0.04170559 + 490 4 H 0.01599442 0.00413977 0.00597344 + 491 4 H 0.02649758 -0.01661221 0.03197195 + 492 1 O 0.02776171 -0.00980059 0.00772889 + 493 4 H -0.00939093 0.01030797 0.00010834 + 494 4 H -0.02188439 -0.00277124 -0.00577823 + 495 1 O 0.00684767 0.02026673 0.02730286 + 496 4 H -0.00189073 -0.01559670 -0.01802478 + 497 4 H -0.00947276 -0.00201530 0.00166204 + 498 1 O -0.01369526 0.04267362 -0.02193670 + 499 4 H 0.00858266 -0.04245426 0.03038432 + 500 4 H 0.00040001 -0.00160036 -0.00582491 + 501 1 O 0.00317390 0.01236268 0.00033315 + 502 4 H -0.00394494 -0.00585159 0.00464669 + 503 4 H 0.00179697 -0.00161010 -0.00478926 + 504 1 O -0.00302963 0.00858170 -0.00398893 + 505 4 H 0.01316344 -0.00880430 -0.00226093 + 506 4 H -0.01122978 0.00286518 -0.00050998 + 507 1 O -0.00734742 0.00073526 -0.00424930 + 508 4 H -0.00194260 -0.01043979 0.00010537 + 509 4 H 0.00929320 -0.00493891 -0.00174893 + 510 1 O 0.02144648 -0.00357234 0.00245126 + 511 4 H -0.02172644 -0.00253089 0.01564292 + 512 4 H 0.00057463 0.00175225 -0.00719026 + 513 1 O -0.00841866 0.01968132 -0.00608263 + 514 4 H 0.00467474 0.00427797 -0.00691872 + 515 4 H 0.00770256 -0.01838263 0.00925302 + 516 1 O -0.03641296 -0.02331357 -0.00071559 + 517 4 H 0.02704977 0.00631495 -0.01019187 + 518 4 H 0.01069939 0.01404589 0.01154911 + 519 1 O -0.02609390 0.02500573 -0.01449711 + 520 4 H 0.02664592 -0.01399716 0.01146078 + 521 4 H -0.00142849 -0.00539767 -0.00112426 + 522 1 O 0.00436491 0.02748153 0.01584395 + 523 4 H -0.00106939 -0.02477914 0.00968017 + 524 4 H -0.00712961 -0.00870340 -0.01933077 + 525 1 O 0.00494670 -0.03638855 0.00946709 + 526 4 H 0.00622546 0.01447049 0.00173573 + 527 4 H -0.01583843 0.02408835 -0.00287803 + 528 1 O 0.00573449 -0.01434291 -0.02664372 + 529 4 H -0.00384963 0.01651892 0.00269717 + 530 4 H -0.00689783 -0.00549423 0.02678990 + 531 1 O -0.02160734 0.03124710 -0.01058871 + 532 4 H -0.00335691 -0.00052941 0.00136863 + 533 4 H 0.02103175 -0.02594588 0.00255439 + SUM OF ATOMIC FORCES 0.00077389 0.00109781 -0.00262547 0.00294910 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 21 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 623.02 422.36 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606586418E+05 -0.126606618856E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00414132 -12571.7523477101 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12590.1896231227 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00245285 -12627.9939617341 -5.62E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.45E+00 3.7 -12645.6755487696 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.45E+00 7.3 0.00229151 -12647.4479708784 -1.95E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.23E+00 3.7 -12648.8402281910 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.23E+00 7.3 0.00166705 -12652.6570406403 -5.21E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.18E+00 3.8 -12655.7607868760 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.18E+00 7.3 0.00102736 -12655.6171920772 -2.96E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.35E+00 3.7 -12657.6938137462 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.35E+00 7.3 0.00100597 -12657.7985459333 -2.18E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.99E-01 3.7 -12656.0190554840 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.99E-01 7.4 0.00105043 -12658.1135234056 -3.15E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.16E+00 3.7 -12659.1963584446 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.16E+00 7.3 0.00048466 -12659.3839388522 -1.27E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.24E+00 3.7 -12659.7474375633 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.24E+00 7.3 0.00063325 -12659.7896922771 -4.06E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.93E-01 3.7 -12659.3494444511 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.93E-01 7.3 0.00034659 -12660.0531633124 -2.63E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.22E+00 3.7 -12660.1790169262 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.22E+00 7.3 0.00033886 -12660.2414878647 -1.88E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.99E-01 3.7 -12660.2022191997 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.99E-01 7.3 0.00025965 -12660.3223841268 -8.09E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.24E+00 3.7 -12660.3983683763 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.24E+00 7.3 0.00022256 -12660.4359187527 -1.14E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.21E+00 3.8 -12660.5060515778 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.21E+00 7.3 0.00026638 -12660.5073110553 -7.14E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.13E+00 3.7 -12660.5414779276 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.13E+00 7.3 0.00015160 -12660.5704831816 -6.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.21E+00 3.7 -12660.5995027319 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.21E+00 7.3 0.00012949 -12660.6051394853 -3.47E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.11E+00 3.7 -12660.6054490766 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.11E+00 7.3 0.00009697 -12660.6177187217 -1.26E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.19E+00 3.7 -12660.6282100956 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.19E+00 7.4 0.00007305 -12660.6308608674 -1.31E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.21E+00 3.7 -12660.6389469947 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.21E+00 7.3 0.00009240 -12660.6389969147 -8.14E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.15E+00 3.8 -12660.6461454100 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.15E+00 7.3 0.00006825 -12660.6479302156 -8.93E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.25E+00 3.7 -12660.6548287974 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.25E+00 7.3 0.00007158 -12660.6563388037 -8.41E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.7 -12660.6587251174 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00006830 -12660.6616624214 -5.32E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.21E+00 3.7 -12660.6680075930 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.21E+00 7.3 0.00005276 -12660.6686934883 -7.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.15E+00 3.7 -12660.6711455927 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.15E+00 7.3 0.00005388 -12660.6716444841 -2.95E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.16E+00 3.7 -12660.6748859113 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.16E+00 7.3 0.00004122 -12660.6748915514 -3.25E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.21E+00 3.7 -12660.6772460873 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000445591919 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.31368301781549 + Hartree energy: 5808.60583823003071 + Exchange-correlation energy: -1762.50532489992634 + Dispersion energy: -1.38920039486139 + + DFT+U energy: -0.62310085361775 + + Total energy: -12660.67724608733624 + + outer SCF iter = 1 RMS gradient = 0.41E-04 energy = -12660.6772460873 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00008414 -12660.6773861432 -2.49E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.17E+00 3.6 -12660.6835505769 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.17E+00 7.1 0.00009452 -12660.6858592773 -8.47E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.68E-01 3.6 -12660.6807596991 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.68E-01 7.1 0.00006290 -12660.6901735788 -4.31E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.63E-01 3.6 -12660.6919303096 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.63E-01 7.2 0.00003806 -12660.6919424433 -1.77E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.65E-01 3.6 -12660.6926112990 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.65E-01 7.1 0.00002431 -12660.6926120357 -6.70E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.65E-01 3.6 -12660.6928864245 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.65E-01 7.1 0.00001564 -12660.6928864297 -2.74E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.68E-01 3.6 -12660.6930047360 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.68E-01 7.1 0.00001039 -12660.6930049403 -1.19E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.74E-01 3.6 -12660.6930617073 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.74E-01 7.1 0.00000768 -12660.6930621417 -5.72E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.70E-01 3.6 -12660.6930914956 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.70E-01 7.1 0.00000539 -12660.6930916087 -2.95E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.70E-01 3.6 -12660.6931062090 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.70E-01 7.1 0.00000411 -12660.6931062097 -1.46E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.79E-01 3.6 -12660.6931156682 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.79E-01 7.1 0.00000321 -12660.6931157861 -9.58E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.69E-01 3.6 -12660.6931208086 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.69E-01 7.1 0.00000219 -12660.6931209074 -5.12E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.71E-01 3.6 -12660.6931233357 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.71E-01 7.1 0.00000167 -12660.6931233363 -2.43E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.80E-01 3.6 -12660.6931249145 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.80E-01 7.1 0.00000136 -12660.6931249364 -1.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.76E-01 3.6 -12660.6931259410 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.76E-01 7.2 0.00000102 -12660.6931259436 -1.01E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.71E-01 3.6 -12660.6931264705 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.71E-01 7.1 0.00000069 -12660.6931264729 -5.29E-07 + + *** SCF run converged in 31 steps *** + + + Electronic density on regular grids: -2552.0000000006 -0.0000000006 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000007 + Total charge density g-space grids: -0.0000000007 + + Overlap energy of the core charge distribution: 0.00000445591919 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.25051401237397 + Hartree energy: 5808.64592001130040 + Exchange-correlation energy: -1762.49689853802124 + Dispersion energy: -1.38920039486139 + + DFT+U energy: -0.62432037689621 + + Total energy: -12660.69312647287916 + + outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -12660.6931264729 + outer SCF loop converged in 2 iterations or 81 steps + + + Integrated absolute spin density : 180.0040772839 + Ideal and single determinant S**2 : 0.000000 94.548545 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.233201 3.316425 -0.549627 -0.083224 + 2 O 1 3.176824 3.280357 -0.457181 -0.103533 + 3 O 1 3.211186 3.288207 -0.499393 -0.077021 + 4 O 1 3.229149 3.295609 -0.524757 -0.066460 + 5 O 1 3.217460 3.303806 -0.521265 -0.086346 + 6 O 1 3.190588 3.288963 -0.479550 -0.098375 + 7 O 1 3.211613 3.293739 -0.505352 -0.082126 + 8 O 1 3.190191 3.279743 -0.469934 -0.089552 + 9 O 1 3.241885 3.276843 -0.518729 -0.034958 + 10 O 1 3.256435 3.304031 -0.560466 -0.047596 + 11 O 1 3.227912 3.301324 -0.529236 -0.073413 + 12 O 1 3.210734 3.287501 -0.498235 -0.076767 + 13 O 1 3.224600 3.293765 -0.518365 -0.069165 + 14 O 1 3.241679 3.303433 -0.545113 -0.061754 + 15 O 1 3.219036 3.280831 -0.499868 -0.061795 + 16 O 1 3.239459 3.312569 -0.552028 -0.073111 + 17 Co 2 6.718930 9.518283 0.762787 -2.799353 + 18 Co 2 6.714781 9.512883 0.772336 -2.798101 + 19 Co 2 6.712919 9.511649 0.775432 -2.798730 + 20 Co 2 6.723502 9.521012 0.755486 -2.797510 + 21 Co 2 6.712494 9.516870 0.770636 -2.804376 + 22 Co 2 6.717513 9.515846 0.766641 -2.798333 + 23 Co 2 6.719655 9.531200 0.749144 -2.811545 + 24 Co 2 6.716994 9.509040 0.773966 -2.792046 + 25 Co 2 6.705135 9.520726 0.774138 -2.815591 + 26 Co 2 6.712927 9.514177 0.772896 -2.801250 + 27 Co 2 6.685483 9.505431 0.809085 -2.819948 + 28 Co 2 6.718788 9.513714 0.767499 -2.794926 + 29 Co 2 6.698146 9.505547 0.796307 -2.807401 + 30 Co 2 6.699241 9.508894 0.791865 -2.809653 + 31 Co 2 6.706170 9.512574 0.781256 -2.806404 + 32 Co 2 6.704799 9.507849 0.787353 -2.803050 + 33 O 1 3.383593 3.386260 -0.769853 -0.002668 + 34 O 1 3.377797 3.382756 -0.760553 -0.004959 + 35 O 1 3.374444 3.397757 -0.772202 -0.023313 + 36 O 1 3.362969 3.396812 -0.759781 -0.033842 + 37 O 1 3.370738 3.376476 -0.747214 -0.005738 + 38 O 1 3.380315 3.384311 -0.764627 -0.003996 + 39 O 1 3.387780 3.353582 -0.741362 0.034198 + 40 O 1 3.375553 3.377366 -0.752919 -0.001813 + 41 O 1 3.383240 3.360064 -0.743305 0.023176 + 42 O 1 3.388745 3.369700 -0.758445 0.019045 + 43 O 1 3.374506 3.378556 -0.753062 -0.004050 + 44 O 1 3.385735 3.371397 -0.757131 0.014338 + 45 O 1 3.370404 3.372217 -0.742622 -0.001813 + 46 O 1 3.377519 3.389672 -0.767191 -0.012154 + 47 O 1 3.372586 3.385442 -0.758027 -0.012856 + 48 O 1 3.382389 3.376369 -0.758758 0.006020 + 49 Co 3 9.514819 6.743468 0.741713 2.771352 + 50 Co 3 9.514725 6.738306 0.746968 2.776419 + 51 Co 3 9.514349 6.734193 0.751458 2.780156 + 52 Co 3 9.509075 6.726484 0.764441 2.782591 + 53 Co 3 9.520428 6.747345 0.732227 2.773082 + 54 Co 3 9.512444 6.740611 0.746944 2.771833 + 55 Co 3 9.514723 6.734059 0.751218 2.780663 + 56 Co 3 9.514193 6.736776 0.749031 2.777417 + 57 Co 3 9.504209 6.720598 0.775193 2.783611 + 58 Co 3 9.515523 6.743077 0.741399 2.772446 + 59 Co 3 9.506727 6.725437 0.767836 2.781290 + 60 Co 3 9.504102 6.721155 0.774743 2.782946 + 61 Co 3 9.512973 6.741161 0.745866 2.771812 + 62 Co 3 9.510484 6.727811 0.761705 2.782672 + 63 Co 3 9.516005 6.743778 0.740217 2.772227 + 64 Co 3 9.510681 6.736931 0.752388 2.773750 + 65 O 1 3.386725 3.382476 -0.769202 0.004249 + 66 O 1 3.356557 3.384559 -0.741116 -0.028002 + 67 O 1 3.376668 3.383800 -0.760468 -0.007132 + 68 O 1 3.380649 3.368904 -0.749553 0.011745 + 69 O 1 3.383295 3.378064 -0.761360 0.005231 + 70 O 1 3.373371 3.390008 -0.763379 -0.016637 + 71 O 1 3.378931 3.376776 -0.755706 0.002155 + 72 O 1 3.375507 3.364669 -0.740176 0.010838 + 73 O 1 3.373637 3.376289 -0.749926 -0.002652 + 74 O 1 3.372867 3.397803 -0.770670 -0.024935 + 75 O 1 3.380246 3.380859 -0.761105 -0.000614 + 76 O 1 3.377085 3.376639 -0.753723 0.000446 + 77 O 1 3.381335 3.371271 -0.752607 0.010064 + 78 O 1 3.375176 3.379047 -0.754223 -0.003870 + 79 O 1 3.374024 3.368850 -0.742874 0.005174 + 80 O 1 3.377844 3.378401 -0.756245 -0.000557 + 81 Co 2 6.739440 9.510387 0.750173 -2.770947 + 82 Co 2 6.729871 9.507457 0.762672 -2.777586 + 83 Co 2 6.725947 9.504934 0.769120 -2.778987 + 84 Co 2 6.726797 9.509212 0.763991 -2.782415 + 85 Co 2 6.734356 9.511317 0.754327 -2.776961 + 86 Co 2 6.730376 9.508092 0.761532 -2.777715 + 87 Co 2 6.738515 9.512262 0.749223 -2.773748 + 88 Co 2 6.731718 9.514399 0.753884 -2.782681 + 89 Co 2 6.730978 9.510936 0.758087 -2.779958 + 90 Co 2 6.732965 9.508411 0.758625 -2.775446 + 91 Co 2 6.731472 9.507176 0.761353 -2.775704 + 92 Co 2 6.738597 9.509051 0.752352 -2.770454 + 93 Co 2 6.739729 9.511827 0.748444 -2.772098 + 94 Co 2 6.726925 9.510411 0.762664 -2.783486 + 95 Co 2 6.739698 9.508516 0.751786 -2.768819 + 96 Co 2 6.741690 9.513866 0.744444 -2.772177 + 97 O 1 3.368846 3.385806 -0.754652 -0.016960 + 98 O 1 3.378944 3.375620 -0.754563 0.003324 + 99 O 1 3.370927 3.374211 -0.745138 -0.003284 + 100 O 1 3.372538 3.384550 -0.757089 -0.012012 + 101 O 1 3.380649 3.384898 -0.765547 -0.004249 + 102 O 1 3.390660 3.375074 -0.765734 0.015586 + 103 O 1 3.382621 3.374998 -0.757619 0.007623 + 104 O 1 3.394604 3.366546 -0.761150 0.028059 + 105 O 1 3.376550 3.374499 -0.751048 0.002051 + 106 O 1 3.380985 3.381393 -0.762378 -0.000409 + 107 O 1 3.378158 3.379700 -0.757858 -0.001542 + 108 O 1 3.376167 3.375536 -0.751703 0.000631 + 109 O 1 3.384438 3.378028 -0.762466 0.006410 + 110 O 1 3.389320 3.371420 -0.760740 0.017900 + 111 O 1 3.382299 3.378398 -0.760697 0.003901 + 112 O 1 3.383394 3.388538 -0.771932 -0.005144 + 113 Co 3 9.518516 6.719189 0.762296 2.799327 + 114 Co 3 9.515136 6.712194 0.772670 2.802943 + 115 Co 3 9.524275 6.718410 0.757314 2.805865 + 116 Co 3 9.514625 6.712291 0.773084 2.802334 + 117 Co 3 9.510325 6.695686 0.793989 2.814638 + 118 Co 3 9.510546 6.712313 0.777141 2.798233 + 119 Co 3 9.522711 6.715993 0.761296 2.806719 + 120 Co 3 9.519912 6.721663 0.758425 2.798249 + 121 Co 3 9.518587 6.741510 0.739903 2.777078 + 122 Co 3 9.512050 6.713287 0.774662 2.798763 + 123 Co 3 9.519335 6.724048 0.756617 2.795288 + 124 Co 3 9.498593 6.693236 0.808172 2.805357 + 125 Co 3 9.523322 6.731932 0.744747 2.791390 + 126 Co 3 9.507119 6.699768 0.793113 2.807351 + 127 Co 3 9.502484 6.701908 0.795608 2.800576 + 128 Co 3 9.505690 6.704314 0.789996 2.801376 + 129 O 1 3.278371 3.206083 -0.484453 0.072288 + 130 O 1 3.293591 3.204277 -0.497868 0.089313 + 131 O 1 3.287924 3.203171 -0.491094 0.084753 + 132 O 1 3.293038 3.216867 -0.509905 0.076171 + 133 O 1 3.302421 3.210525 -0.512946 0.091897 + 134 O 1 3.300678 3.221436 -0.522115 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!-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.693126694113744 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00903046 -0.00398074 0.02753564 + 2 1 O 0.00225963 -0.00714506 -0.02458648 + 3 1 O -0.00739661 -0.01438805 0.02229609 + 4 1 O 0.00587826 -0.00308886 0.01275086 + 5 1 O 0.02087842 -0.00275418 -0.01864113 + 6 1 O -0.00981909 0.02098820 0.00262817 + 7 1 O -0.02096568 -0.01828501 0.00021373 + 8 1 O 0.01151211 -0.01864460 -0.02005250 + 9 1 O -0.02115056 -0.01057222 0.01074036 + 10 1 O -0.01801537 -0.00026918 -0.00861730 + 11 1 O -0.00242481 -0.00222196 -0.03806635 + 12 1 O 0.02122275 -0.00774230 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0.00626948 + 417 1 O 0.00264647 0.00820399 -0.02595180 + 418 4 H 0.00438321 0.00143711 0.01492133 + 419 4 H -0.00410273 -0.01246459 0.00315403 + 420 1 O 0.01120382 -0.03065017 0.00877336 + 421 4 H -0.00933256 0.00767845 -0.00426987 + 422 4 H -0.00886312 0.02471733 -0.00167601 + 423 1 O 0.00970671 0.00528970 -0.01211304 + 424 4 H -0.00788801 0.00182882 0.00147090 + 425 4 H -0.00236800 0.00165139 0.01379836 + 426 1 O 0.00723747 -0.03115125 -0.00903984 + 427 4 H -0.01224877 -0.01190480 -0.00061537 + 428 4 H 0.00428420 0.04000272 0.00064883 + 429 1 O -0.00179253 -0.00376288 0.00789491 + 430 4 H -0.00602813 -0.00269009 -0.00926625 + 431 4 H -0.00069756 0.00599228 -0.00028095 + 432 1 O -0.01154748 -0.02514672 0.03396752 + 433 4 H -0.00041476 0.00854389 0.00355872 + 434 4 H 0.01113754 0.02101240 -0.03514981 + 435 1 O -0.03772146 -0.00911960 0.03182560 + 436 4 H 0.02095576 0.01901564 0.00054725 + 437 4 H 0.02060904 -0.01397528 -0.03559212 + 438 1 O -0.03672602 0.02043343 -0.02188128 + 439 4 H 0.03634952 -0.01363062 0.02232699 + 440 4 H -0.00915034 -0.00675075 -0.00455152 + 441 1 O -0.03496070 0.02138494 0.01257651 + 442 4 H 0.00368460 -0.01701644 0.00390432 + 443 4 H 0.02908908 0.00495414 -0.01223719 + 444 1 O -0.00355163 -0.03518472 -0.03904106 + 445 4 H 0.00983591 0.03158282 0.04125446 + 446 4 H -0.00045084 -0.00216727 0.00144571 + 447 1 O 0.01226187 0.03394022 -0.00122860 + 448 4 H -0.00744918 -0.02083654 -0.01891624 + 449 4 H -0.00489961 -0.01339129 0.01594329 + 450 1 O -0.03017163 -0.00678423 0.01552876 + 451 4 H 0.02157742 -0.01180512 0.00722647 + 452 4 H 0.00366876 0.02315167 -0.01583031 + 453 1 O 0.00151752 -0.00509987 0.00078611 + 454 4 H -0.00562979 0.00370997 -0.00687690 + 455 4 H 0.00285758 0.00200954 0.00531281 + 456 1 O -0.01002143 -0.00710726 0.00688118 + 457 4 H 0.01807457 -0.00316128 0.00080167 + 458 4 H -0.00145719 0.00643853 -0.00050256 + 459 1 O 0.01353129 -0.00929090 -0.01009151 + 460 4 H -0.00236702 0.00577646 0.00044564 + 461 4 H -0.01205194 0.01283197 0.00876671 + 462 1 O -0.03922213 -0.02586082 -0.01598375 + 463 4 H 0.00973116 0.00430745 0.01011588 + 464 4 H 0.03121219 0.01535626 0.01784108 + 465 1 O 0.00698203 0.01049071 -0.00286688 + 466 4 H -0.00194706 -0.00156528 -0.00636409 + 467 4 H -0.00488720 -0.00346226 -0.00232894 + 468 1 O 0.01967304 0.02688781 -0.02951638 + 469 4 H 0.00094684 -0.02181476 -0.00555130 + 470 4 H -0.01818614 0.00381129 0.02576471 + 471 1 O -0.04805039 -0.02075412 0.01157626 + 472 4 H 0.02427177 -0.01452467 0.00321304 + 473 4 H 0.01974202 0.03004437 -0.00566580 + 474 1 O -0.01245979 -0.00498709 0.01832677 + 475 4 H -0.00413347 -0.00030396 -0.00619726 + 476 4 H 0.01330655 0.00778671 -0.01341224 + 477 1 O 0.00629929 -0.00203200 -0.00826937 + 478 4 H -0.00040872 0.00275281 0.01245468 + 479 4 H -0.00466791 -0.00169297 -0.00324946 + 480 1 O -0.01709905 0.03246433 -0.01119498 + 481 4 H 0.01271444 -0.01311714 0.01403630 + 482 4 H -0.00018908 -0.00808546 -0.00500703 + 483 1 O -0.00166447 0.04958836 0.00977775 + 484 4 H -0.01843275 -0.03689100 -0.00894878 + 485 4 H 0.02588731 -0.01320715 -0.00096039 + 486 1 O 0.00111276 -0.00668634 0.01632305 + 487 4 H 0.01134880 0.00214582 -0.02343963 + 488 4 H -0.01200292 0.00045139 0.00729452 + 489 1 O 0.00830724 0.02515872 0.00341716 + 490 4 H -0.01696404 -0.01435370 -0.00415342 + 491 4 H 0.01153845 -0.00020190 0.00181153 + 492 1 O 0.01053350 0.01958569 -0.03782994 + 493 4 H -0.01058228 -0.00283165 0.03188572 + 494 4 H -0.00295623 -0.00509743 0.01072613 + 495 1 O 0.01303452 -0.00512493 -0.00641224 + 496 4 H 0.00567759 -0.00574394 0.00530276 + 497 4 H -0.01606460 0.00907182 0.00746774 + 498 1 O 0.01827540 -0.00751690 -0.01223199 + 499 4 H -0.00896944 0.00432583 0.00294467 + 500 4 H -0.01121263 -0.00145203 0.00680343 + 501 1 O 0.00994605 0.04604179 -0.02023796 + 502 4 H -0.01803881 -0.00237670 0.00537948 + 503 4 H 0.00696579 -0.02696835 0.01436125 + 504 1 O -0.01806122 0.00636520 -0.05204059 + 505 4 H 0.03176466 -0.01425823 0.02639847 + 506 4 H -0.01354008 0.01079999 0.02819604 + 507 1 O -0.00467286 0.00720482 0.00839856 + 508 4 H 0.01269771 0.00356932 -0.00182290 + 509 4 H -0.00599573 -0.00404971 0.00410779 + 510 1 O -0.01572911 -0.03238250 -0.02951318 + 511 4 H 0.00461868 0.01414896 0.00353897 + 512 4 H 0.00735502 0.00735446 0.01186526 + 513 1 O -0.01217326 -0.01113316 0.00317097 + 514 4 H 0.01018960 -0.00339330 0.01169229 + 515 4 H 0.00212212 0.02116373 -0.01476055 + 516 1 O -0.04303464 -0.01437572 -0.03071203 + 517 4 H 0.04160350 0.01575701 0.03164838 + 518 4 H -0.00139302 -0.00307383 0.00155066 + 519 1 O -0.00421698 0.07697199 -0.02631543 + 520 4 H 0.01450924 -0.00016039 0.00302953 + 521 4 H -0.01237513 -0.07706255 0.03049282 + 522 1 O 0.01255102 0.01658489 0.01013005 + 523 4 H -0.00494975 -0.00660574 -0.00281132 + 524 4 H -0.00470789 -0.00963630 -0.00708057 + 525 1 O -0.03239087 0.01442372 -0.06925520 + 526 4 H 0.02394266 0.02104411 0.03942198 + 527 4 H 0.00291343 -0.03492921 0.02224344 + 528 1 O -0.00585745 -0.00959248 -0.02378619 + 529 4 H -0.00092402 0.00404975 0.00284059 + 530 4 H 0.00492694 -0.00794064 0.01894119 + 531 1 O -0.00017767 -0.02362838 -0.00862837 + 532 4 H 0.00328340 0.00774153 -0.00025954 + 533 4 H -0.00335858 0.01384704 0.00464180 + SUM OF ATOMIC FORCES 0.00336081 -0.00086322 -0.00339848 0.00485694 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 22 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 462.52 424.27 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606931267E+05 -0.126606633733E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.3 0.00494699 -12569.4906646020 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12594.9474108418 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00318874 -12637.9686582391 -6.85E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.17E+00 3.7 -12640.0497679035 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.17E+00 7.3 0.00271235 -12651.6134768278 -1.36E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.11E+00 3.7 -12655.2454414148 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.11E+00 7.3 0.00158653 -12657.2085875960 -5.60E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.11E+00 3.7 -12659.1044677356 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.11E+00 7.3 0.00100894 -12659.1044687553 -1.90E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.11E+00 3.8 -12659.8677958447 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.11E+00 7.3 0.00070852 -12659.8677981400 -7.63E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.10E+00 3.7 -12660.2253803005 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.10E+00 7.3 0.00047074 -12660.2264031751 -3.59E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.12E+00 3.7 -12660.4151740891 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.12E+00 7.3 0.00037178 -12660.4223701211 -1.96E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.12E+00 3.7 -12660.5406703224 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.12E+00 7.3 0.00028293 -12660.5407774235 -1.18E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.10E+00 3.7 -12660.5994592496 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.10E+00 7.3 0.00018946 -12660.6007488718 -6.00E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.12E+00 3.7 -12660.6316395351 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.12E+00 7.3 0.00015379 -12660.6323375643 -3.16E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.12E+00 3.8 -12660.6522324437 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.12E+00 7.3 0.00011353 -12660.6522728360 -1.99E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.11E+00 3.8 -12660.6625237338 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.11E+00 7.3 0.00008619 -12660.6625555944 -1.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.13E+00 3.7 -12660.6692250363 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.13E+00 7.3 0.00006730 -12660.6693312622 -6.78E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.12E+00 3.7 -12660.6731142092 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.12E+00 7.3 0.00004969 -12660.6731414561 -3.81E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.7 -12660.6753725276 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00003838 -12660.6753848715 -2.24E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.12E+00 3.8 -12660.6766707198 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.12E+00 7.3 0.00002893 -12660.6766726648 -1.29E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.12E+00 3.7 -12660.6773755422 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.12E+00 7.3 0.00002161 -12660.6773766672 -7.04E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.12E+00 3.7 -12660.6777733378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.12E+00 7.3 0.00001660 -12660.6777733797 -3.97E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.13E+00 3.7 -12660.6780191535 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.13E+00 7.3 0.00001238 -12660.6780197535 -2.46E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.12E+00 3.8 -12660.6781449675 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.12E+00 7.3 0.00000935 -12660.6781458860 -1.26E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.12E+00 3.7 -12660.6782221691 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.12E+00 7.3 0.00000731 -12660.6782224365 -7.66E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.12E+00 3.7 -12660.6782697286 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.12E+00 7.3 0.00000566 -12660.6782697342 -4.73E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.13E+00 3.7 -12660.6782983683 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.13E+00 7.3 0.00000440 -12660.6782983718 -2.86E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.12E+00 3.8 -12660.6783154655 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.12E+00 7.3 0.00000347 -12660.6783154686 -1.71E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.12E+00 3.7 -12660.6783256651 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000459889734 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.27970856164029 + Hartree energy: 5808.63505807054753 + Exchange-correlation energy: -1762.49184387637706 + Dispersion energy: -1.39030229060312 + + DFT+U energy: -0.63180508654925 + + Total energy: -12660.67832566514153 + + outer SCF iter = 1 RMS gradient = 0.35E-05 energy = -12660.6783256651 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.6 0.00000345 -12660.6783256828 -1.02E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.51E-01 3.6 -12660.6783287111 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.51E-01 7.1 0.00000253 -12660.6783300543 -4.37E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.5 -12660.6783336690 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000257 -12660.6783350903 -5.04E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.84E-01 3.6 -12660.6783386691 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.84E-01 7.0 0.00000193 -12660.6783390512 -3.96E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.64E-01 3.6 -12660.6783405770 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.64E-01 7.0 0.00000133 -12660.6783407498 -1.70E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.69E-01 3.6 -12660.6783416155 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.69E-01 7.1 0.00000089 -12660.6783416217 -8.72E-07 + + *** SCF run converged in 11 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000459889734 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.28009101273710 + Hartree energy: 5808.63499088766639 + Exchange-correlation energy: -1762.49226502846568 + Dispersion energy: -1.39030229060312 + + DFT+U energy: -0.63171515919893 + + Total energy: -12660.67834162166582 + + outer SCF iter = 2 RMS gradient = 0.89E-06 energy = -12660.6783416217 + outer SCF loop converged in 2 iterations or 61 steps + + + Integrated absolute spin density : 179.9889483066 + Ideal and single determinant S**2 : 0.000000 94.539097 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.213644 3.306673 -0.520317 -0.093029 + 2 O 1 3.202466 3.289535 -0.492000 -0.087069 + 3 O 1 3.204189 3.278691 -0.482880 -0.074502 + 4 O 1 3.231832 3.297819 -0.529651 -0.065988 + 5 O 1 3.235273 3.308230 -0.543503 -0.072957 + 6 O 1 3.219667 3.306704 -0.526372 -0.087037 + 7 O 1 3.220530 3.293185 -0.513715 -0.072655 + 8 O 1 3.211009 3.297342 -0.508351 -0.086334 + 9 O 1 3.238130 3.305410 -0.543540 -0.067280 + 10 O 1 3.261115 3.316226 -0.577341 -0.055111 + 11 O 1 3.208547 3.291018 -0.499564 -0.082471 + 12 O 1 3.210128 3.290587 -0.500714 -0.080459 + 13 O 1 3.225844 3.285900 -0.511744 -0.060056 + 14 O 1 3.192076 3.276376 -0.468453 -0.084300 + 15 O 1 3.230354 3.282400 -0.512754 -0.052045 + 16 O 1 3.234030 3.279629 -0.513659 -0.045599 + 17 Co 2 6.691880 9.502207 0.805913 -2.810327 + 18 Co 2 6.715896 9.517861 0.766243 -2.801965 + 19 Co 2 6.713743 9.515606 0.770651 -2.801864 + 20 Co 2 6.719030 9.518248 0.762722 -2.799217 + 21 Co 2 6.699892 9.507893 0.792215 -2.808001 + 22 Co 2 6.718091 9.520341 0.761568 -2.802250 + 23 Co 2 6.702253 9.523037 0.774711 -2.820784 + 24 Co 2 6.724891 9.514535 0.760574 -2.789644 + 25 Co 2 6.707644 9.522330 0.770026 -2.814686 + 26 Co 2 6.711869 9.512390 0.775741 -2.800521 + 27 Co 2 6.684518 9.503678 0.811804 -2.819160 + 28 Co 2 6.734773 9.514405 0.750822 -2.779632 + 29 Co 2 6.692453 9.508443 0.799104 -2.815991 + 30 Co 2 6.704997 9.507155 0.787848 -2.802157 + 31 Co 2 6.712432 9.515504 0.772064 -2.803072 + 32 Co 2 6.696818 9.508427 0.794755 -2.811609 + 33 O 1 3.384132 3.382396 -0.766529 0.001736 + 34 O 1 3.392135 3.372276 -0.764411 0.019860 + 35 O 1 3.362103 3.395789 -0.757892 -0.033686 + 36 O 1 3.381888 3.378806 -0.760695 0.003082 + 37 O 1 3.370618 3.371529 -0.742146 -0.000911 + 38 O 1 3.382185 3.384447 -0.766632 -0.002261 + 39 O 1 3.380336 3.373075 -0.753411 0.007261 + 40 O 1 3.378549 3.377398 -0.755947 0.001150 + 41 O 1 3.362645 3.375431 -0.738076 -0.012787 + 42 O 1 3.389650 3.368728 -0.758378 0.020923 + 43 O 1 3.378915 3.388086 -0.767001 -0.009171 + 44 O 1 3.380229 3.384059 -0.764288 -0.003830 + 45 O 1 3.375527 3.386550 -0.762077 -0.011023 + 46 O 1 3.383241 3.385041 -0.768282 -0.001800 + 47 O 1 3.386515 3.380440 -0.766955 0.006076 + 48 O 1 3.392413 3.384039 -0.776452 0.008374 + 49 Co 3 9.511481 6.736770 0.751750 2.774711 + 50 Co 3 9.513400 6.743699 0.742901 2.769701 + 51 Co 3 9.511254 6.737037 0.751709 2.774217 + 52 Co 3 9.509454 6.745533 0.745013 2.763921 + 53 Co 3 9.511441 6.735642 0.752917 2.775798 + 54 Co 3 9.508719 6.727394 0.763886 2.781325 + 55 Co 3 9.508679 6.728784 0.762537 2.779896 + 56 Co 3 9.509842 6.742454 0.747703 2.767388 + 57 Co 3 9.510512 6.733520 0.755967 2.776992 + 58 Co 3 9.506896 6.728947 0.764157 2.777950 + 59 Co 3 9.512572 6.739758 0.747670 2.772815 + 60 Co 3 9.513435 6.738027 0.748539 2.775408 + 61 Co 3 9.508536 6.720903 0.770562 2.787633 + 62 Co 3 9.508125 6.732104 0.759772 2.776021 + 63 Co 3 9.518857 6.748933 0.732210 2.769925 + 64 Co 3 9.500548 6.728012 0.771441 2.772536 + 65 O 1 3.368403 3.386794 -0.755197 -0.018391 + 66 O 1 3.376794 3.368678 -0.745472 0.008116 + 67 O 1 3.389570 3.360696 -0.750266 0.028875 + 68 O 1 3.382001 3.386667 -0.768668 -0.004666 + 69 O 1 3.376828 3.373410 -0.750238 0.003419 + 70 O 1 3.368650 3.377834 -0.746484 -0.009184 + 71 O 1 3.381693 3.363453 -0.745146 0.018239 + 72 O 1 3.373078 3.387643 -0.760721 -0.014564 + 73 O 1 3.376579 3.383840 -0.760419 -0.007261 + 74 O 1 3.366985 3.389722 -0.756708 -0.022737 + 75 O 1 3.368359 3.388140 -0.756498 -0.019781 + 76 O 1 3.381577 3.362455 -0.744033 0.019122 + 77 O 1 3.371043 3.375627 -0.746670 -0.004584 + 78 O 1 3.379149 3.389587 -0.768736 -0.010438 + 79 O 1 3.379814 3.375608 -0.755421 0.004206 + 80 O 1 3.377137 3.376660 -0.753797 0.000477 + 81 Co 2 6.739167 9.513105 0.747728 -2.773938 + 82 Co 2 6.723935 9.502520 0.773545 -2.778585 + 83 Co 2 6.729520 9.508010 0.762469 -2.778490 + 84 Co 2 6.732391 9.510489 0.757119 -2.778098 + 85 Co 2 6.743861 9.513652 0.742487 -2.769791 + 86 Co 2 6.741871 9.511897 0.746232 -2.770026 + 87 Co 2 6.739981 9.514756 0.745263 -2.774776 + 88 Co 2 6.738568 9.512438 0.748994 -2.773869 + 89 Co 2 6.736088 9.515717 0.748195 -2.779629 + 90 Co 2 6.746305 9.513242 0.740453 -2.766937 + 91 Co 2 6.733097 9.512122 0.754781 -2.779025 + 92 Co 2 6.730557 9.510821 0.758622 -2.780264 + 93 Co 2 6.732758 9.506250 0.760992 -2.773491 + 94 Co 2 6.732649 9.512031 0.755320 -2.779382 + 95 Co 2 6.723557 9.507697 0.768746 -2.784140 + 96 Co 2 6.736983 9.507812 0.755205 -2.770828 + 97 O 1 3.371433 3.386744 -0.758177 -0.015311 + 98 O 1 3.372392 3.384048 -0.756440 -0.011657 + 99 O 1 3.387316 3.369695 -0.757012 0.017621 + 100 O 1 3.380338 3.388649 -0.768987 -0.008311 + 101 O 1 3.378962 3.375350 -0.754311 0.003612 + 102 O 1 3.387675 3.368693 -0.756368 0.018982 + 103 O 1 3.389392 3.365236 -0.754628 0.024156 + 104 O 1 3.372283 3.374834 -0.747116 -0.002551 + 105 O 1 3.376796 3.367908 -0.744704 0.008887 + 106 O 1 3.377446 3.382083 -0.759529 -0.004637 + 107 O 1 3.366126 3.381365 -0.747491 -0.015239 + 108 O 1 3.395797 3.360902 -0.756698 0.034895 + 109 O 1 3.381200 3.375136 -0.756336 0.006065 + 110 O 1 3.387057 3.372320 -0.759376 0.014737 + 111 O 1 3.376811 3.379303 -0.756114 -0.002492 + 112 O 1 3.386191 3.380180 -0.766371 0.006010 + 113 Co 3 9.522999 6.725555 0.751446 2.797444 + 114 Co 3 9.515725 6.703584 0.780692 2.812141 + 115 Co 3 9.515105 6.705630 0.779265 2.809474 + 116 Co 3 9.516776 6.709258 0.773966 2.807518 + 117 Co 3 9.509260 6.701258 0.789483 2.808002 + 118 Co 3 9.518231 6.725267 0.756502 2.792964 + 119 Co 3 9.522429 6.722530 0.755041 2.799898 + 120 Co 3 9.527495 6.730493 0.742013 2.797002 + 121 Co 3 9.515004 6.720912 0.764085 2.794092 + 122 Co 3 9.511481 6.704391 0.784128 2.807090 + 123 Co 3 9.514725 6.710698 0.774577 2.804027 + 124 Co 3 9.510285 6.711862 0.777853 2.798422 + 125 Co 3 9.503520 6.699252 0.797228 2.804269 + 126 Co 3 9.514757 6.711201 0.774042 2.803556 + 127 Co 3 9.513414 6.717113 0.769473 2.796300 + 128 Co 3 9.510298 6.705229 0.784473 2.805069 + 129 O 1 3.290258 3.208633 -0.498891 0.081626 + 130 O 1 3.301662 3.228258 -0.529920 0.073404 + 131 O 1 3.287820 3.203137 -0.490956 0.084683 + 132 O 1 3.283985 3.211320 -0.495305 0.072665 + 133 O 1 3.298807 3.225463 -0.524270 0.073344 + 134 O 1 3.264255 3.178060 -0.442314 0.086195 + 135 O 1 3.276862 3.236248 -0.513109 0.040614 + 136 O 1 3.302309 3.220200 -0.522509 0.082109 + 137 O 1 3.286731 3.214657 -0.501388 0.072075 + 138 O 1 3.297895 3.216932 -0.514827 0.080963 + 139 O 1 3.284863 3.208868 -0.493731 0.075996 + 140 O 1 3.305994 3.248780 -0.554774 0.057215 + 141 O 1 3.294002 3.221490 -0.515492 0.072512 + 142 O 1 3.313529 3.231293 -0.544823 0.082236 + 143 O 1 3.309323 3.249667 -0.558990 0.059657 + 144 O 1 3.284795 3.192939 -0.477734 0.091856 + 145 H 4 0.411427 0.414790 0.173783 -0.003363 + 146 H 4 0.434795 0.440416 0.124788 -0.005621 + 147 H 4 0.428451 0.433800 0.137749 -0.005350 + 148 H 4 0.427050 0.437029 0.135921 -0.009979 + 149 H 4 0.420372 0.427888 0.151741 -0.007516 + 150 H 4 0.434636 0.440299 0.125065 -0.005664 + 151 H 4 0.432068 0.435681 0.132251 -0.003614 + 152 H 4 0.417396 0.425008 0.157596 -0.007611 + 153 H 4 0.429082 0.436601 0.134317 -0.007520 + 154 H 4 0.425043 0.431400 0.143557 -0.006358 + 155 H 4 0.419927 0.424462 0.155611 -0.004535 + 156 H 4 0.420326 0.426225 0.153450 -0.005899 + 157 H 4 0.427503 0.435999 0.136498 -0.008496 + 158 H 4 0.435128 0.443139 0.121733 -0.008011 + 159 H 4 0.434692 0.442630 0.122678 -0.007938 + 160 H 4 0.441517 0.450496 0.107988 -0.008979 + 161 H 4 0.431093 0.425506 0.143401 0.005586 + 162 H 4 0.455734 0.450562 0.093705 0.005172 + 163 H 4 0.439709 0.435781 0.124510 0.003929 + 164 H 4 0.441401 0.434174 0.124424 0.007227 + 165 H 4 0.431214 0.428354 0.140432 0.002859 + 166 H 4 0.440930 0.435430 0.123640 0.005499 + 167 H 4 0.439666 0.433040 0.127294 0.006626 + 168 H 4 0.429062 0.422175 0.148762 0.006887 + 169 H 4 0.448771 0.439375 0.111855 0.009396 + 170 H 4 0.433285 0.425864 0.140852 0.007421 + 171 H 4 0.435063 0.429191 0.135745 0.005872 + 172 H 4 0.439269 0.430277 0.130454 0.008992 + 173 H 4 0.436459 0.431804 0.131737 0.004655 + 174 H 4 0.439965 0.433198 0.126836 0.006767 + 175 H 4 0.433639 0.424188 0.142173 0.009451 + 176 H 4 0.437492 0.430051 0.132457 0.007442 + 177 O 1 3.153322 3.151034 -0.304356 0.002288 + 178 H 4 0.416622 0.416601 0.166777 0.000021 + 179 H 4 0.429673 0.427246 0.143081 0.002427 + 180 O 1 3.170415 3.170495 -0.340910 -0.000081 + 181 H 4 0.418796 0.418804 0.162400 -0.000008 + 182 H 4 0.412275 0.412353 0.175373 -0.000078 + 183 O 1 3.148429 3.146792 -0.295221 0.001637 + 184 H 4 0.427682 0.425894 0.146425 0.001788 + 185 H 4 0.428610 0.428447 0.142942 0.000163 + 186 O 1 3.146806 3.146677 -0.293482 0.000129 + 187 H 4 0.443586 0.443506 0.112908 0.000080 + 188 H 4 0.427137 0.427107 0.145756 0.000030 + 189 O 1 3.128581 3.128581 -0.257163 0.000000 + 190 H 4 0.432131 0.432131 0.135737 0.000000 + 191 H 4 0.422583 0.422583 0.154834 -0.000000 + 192 O 1 3.140790 3.140790 -0.281580 0.000000 + 193 H 4 0.447641 0.447641 0.104718 -0.000000 + 194 H 4 0.414322 0.414322 0.171356 0.000000 + 195 O 1 3.157229 3.157229 -0.314457 -0.000000 + 196 H 4 0.438468 0.438468 0.123064 -0.000000 + 197 H 4 0.423504 0.423504 0.152993 -0.000000 + 198 O 1 3.167905 3.167407 -0.335312 0.000499 + 199 H 4 0.418956 0.418797 0.162248 0.000159 + 200 H 4 0.414317 0.414145 0.171538 0.000171 + 201 O 1 3.165305 3.165315 -0.330619 -0.000010 + 202 H 4 0.412466 0.412467 0.175067 -0.000000 + 203 H 4 0.428741 0.428742 0.142517 -0.000001 + 204 O 1 3.164527 3.164439 -0.328966 0.000087 + 205 H 4 0.430549 0.430433 0.139018 0.000116 + 206 H 4 0.415687 0.415672 0.168640 0.000015 + 207 O 1 3.156332 3.156332 -0.312665 -0.000000 + 208 H 4 0.432403 0.432403 0.135194 -0.000000 + 209 H 4 0.413726 0.413726 0.172549 -0.000000 + 210 O 1 3.166962 3.166961 -0.333923 0.000000 + 211 H 4 0.398179 0.398179 0.203642 -0.000000 + 212 H 4 0.439454 0.439454 0.121092 -0.000000 + 213 O 1 3.158005 3.158300 -0.316305 -0.000295 + 214 H 4 0.426662 0.426791 0.146547 -0.000129 + 215 H 4 0.430247 0.430328 0.139425 -0.000082 + 216 O 1 3.131648 3.131648 -0.263297 -0.000000 + 217 H 4 0.433653 0.433653 0.132693 -0.000000 + 218 H 4 0.432766 0.432766 0.134468 -0.000000 + 219 O 1 3.157320 3.156027 -0.313347 0.001293 + 220 H 4 0.418624 0.418275 0.163101 0.000348 + 221 H 4 0.437108 0.436093 0.126800 0.001015 + 222 O 1 3.160950 3.160950 -0.321900 -0.000000 + 223 H 4 0.411968 0.411968 0.176064 -0.000000 + 224 H 4 0.424629 0.424629 0.150743 -0.000000 + 225 O 1 3.161428 3.161428 -0.322855 -0.000000 + 226 H 4 0.453853 0.453853 0.092293 -0.000000 + 227 H 4 0.407868 0.407868 0.184265 0.000000 + 228 O 1 3.158341 3.158341 -0.316682 0.000001 + 229 H 4 0.428633 0.428630 0.142736 0.000003 + 230 H 4 0.426792 0.426791 0.146417 0.000001 + 231 O 1 3.119920 3.119920 -0.239839 -0.000000 + 232 H 4 0.436251 0.436251 0.127497 0.000000 + 233 H 4 0.430379 0.430379 0.139241 0.000000 + 234 O 1 3.162044 3.162044 -0.324088 0.000000 + 235 H 4 0.420077 0.420077 0.159846 -0.000000 + 236 H 4 0.421787 0.421787 0.156426 0.000000 + 237 O 1 3.147465 3.147307 -0.294772 0.000158 + 238 H 4 0.428255 0.428257 0.143488 -0.000002 + 239 H 4 0.420204 0.420083 0.159713 0.000120 + 240 O 1 3.133574 3.133714 -0.267288 -0.000139 + 241 H 4 0.436155 0.436259 0.127587 -0.000104 + 242 H 4 0.427391 0.427409 0.145200 -0.000018 + 243 O 1 3.189289 3.186288 -0.375577 0.003001 + 244 H 4 0.425646 0.423512 0.150842 0.002134 + 245 H 4 0.433706 0.433455 0.132840 0.000251 + 246 O 1 3.134881 3.134881 -0.269762 0.000000 + 247 H 4 0.432994 0.432994 0.134013 -0.000000 + 248 H 4 0.428612 0.428612 0.142776 0.000000 + 249 O 1 3.163880 3.163880 -0.327761 0.000000 + 250 H 4 0.428314 0.428314 0.143371 0.000000 + 251 H 4 0.406614 0.406614 0.186773 0.000000 + 252 O 1 3.152601 3.152601 -0.305202 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-0.00591896 -0.00908633 0.00631676 + 520 4 H 0.00969509 -0.00444079 -0.00233087 + 521 4 H 0.00343100 0.00700324 -0.00018693 + 522 1 O 0.00900299 -0.03088159 0.00203795 + 523 4 H -0.01636760 0.02093635 -0.01473423 + 524 4 H 0.00224504 0.01347796 0.01041263 + 525 1 O -0.00651588 -0.00884362 -0.02364684 + 526 4 H 0.01056882 0.01497371 0.00773823 + 527 4 H 0.00420617 0.00478845 0.00724329 + 528 1 O 0.03152466 0.00882848 -0.06608271 + 529 4 H -0.03475677 0.01358512 0.01579730 + 530 4 H 0.00982737 -0.01584316 0.05291775 + 531 1 O 0.01852821 0.04237345 0.00829384 + 532 4 H -0.01997395 -0.02659337 -0.01593553 + 533 4 H 0.00298621 0.00230106 0.00269903 + SUM OF ATOMIC FORCES -0.00279119 0.00246879 -0.00241728 0.00444173 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 23 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 355.71 421.15 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606783420E+05 -0.126606640537E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00461998 -12572.7379462777 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.7 -12595.2203116965 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00271518 -12637.1238866909 -6.44E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.24E+00 3.7 -12648.4065603081 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.24E+00 7.3 0.00256338 -12649.9340839578 -1.28E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.15E+00 3.7 -12654.4599763502 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.15E+00 7.3 0.00160520 -12656.3413495216 -6.41E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.16E+00 3.7 -12659.2697611915 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.16E+00 7.3 0.00086171 -12659.2518767167 -2.91E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.13E+00 3.7 -12659.8611474458 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.13E+00 7.4 0.00059204 -12659.8915939845 -6.40E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.8 -12660.1624634358 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00045682 -12660.1710113544 -2.79E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.11E+00 3.7 -12660.3433724463 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.11E+00 7.3 0.00032229 -12660.3435153451 -1.73E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.20E+00 3.7 -12660.4668448228 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.20E+00 7.3 0.00026156 -12660.4957932314 -1.52E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.12E+00 3.8 -12660.5191502736 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.12E+00 7.3 0.00021017 -12660.5522103768 -5.64E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.13E+00 3.7 -12660.5918407721 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.13E+00 7.3 0.00014244 -12660.5921929472 -4.00E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.15E+00 3.7 -12660.6131803013 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.15E+00 7.3 0.00012201 -12660.6135968597 -2.14E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.15E+00 3.7 -12660.6292033680 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.15E+00 7.3 0.00009475 -12660.6292035073 -1.56E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.14E+00 3.7 -12660.6383253764 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.14E+00 7.3 0.00007787 -12660.6383341922 -9.13E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.12E+00 3.7 -12660.6433774310 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.12E+00 7.3 0.00005681 -12660.6435484060 -5.21E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.16E+00 3.8 -12660.6470281745 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.16E+00 7.3 0.00004422 -12660.6472635604 -3.72E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.15E+00 3.7 -12660.6492829410 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.15E+00 7.3 0.00003591 -12660.6493043996 -2.04E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.12E+00 3.8 -12660.6503180993 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.12E+00 7.3 0.00002692 -12660.6503839488 -1.08E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.16E+00 3.7 -12660.6511444009 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.16E+00 7.3 0.00002108 -12660.6511965366 -8.13E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.15E+00 3.7 -12660.6516682925 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.15E+00 7.3 0.00001702 -12660.6516696254 -4.73E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.14E+00 3.7 -12660.6519502041 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.14E+00 7.3 0.00001382 -12660.6519525300 -2.83E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.7 -12660.6521401058 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00001077 -12660.6521401128 -1.88E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.14E+00 3.7 -12660.6522571865 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.14E+00 7.3 0.00000862 -12660.6522572752 -1.17E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.15E+00 3.7 -12660.6523386241 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.15E+00 7.3 0.00000705 -12660.6523391952 -8.19E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.14E+00 3.7 -12660.6523893016 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.14E+00 7.3 0.00000575 -12660.6523896642 -5.05E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.13E+00 3.8 -12660.6524205817 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000519675933 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6638.25754293494992 + Hartree energy: 5807.94937547461905 + Exchange-correlation energy: -1762.76073394687819 + Dispersion energy: -1.38754994408924 + + DFT+U energy: -0.63191465436374 + + Total energy: -12660.65242058170043 + + outer SCF iter = 1 RMS gradient = 0.58E-05 energy = -12660.6524205817 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.9 0.00000608 -12660.6524207837 -3.11E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.52E-01 3.6 -12660.6524302364 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.52E-01 7.1 0.00000466 -12660.6524343903 -1.36E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6524466101 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000507 -12660.6524512600 -1.69E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.85E-01 3.6 -12660.6524657545 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.85E-01 7.1 0.00000422 -12660.6524669264 -1.57E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.58E-01 3.6 -12660.6524727546 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.58E-01 7.1 0.00000290 -12660.6524743422 -7.42E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.70E-01 3.6 -12660.6524784060 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.70E-01 7.1 0.00000222 -12660.6524785173 -4.18E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.60E-01 3.6 -12660.6524805765 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.60E-01 7.1 0.00000156 -12660.6524806292 -2.11E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.75E-01 3.6 -12660.6524818778 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.75E-01 7.1 0.00000134 -12660.6524819272 -1.30E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.70E-01 3.6 -12660.6524828198 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.70E-01 7.1 0.00000115 -12660.6524828234 -8.96E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.65E-01 3.6 -12660.6524834376 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.65E-01 7.2 0.00000081 -12660.6524834416 -6.18E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000519675933 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6638.25618682101140 + Hartree energy: 5807.95071373133396 + Exchange-correlation energy: -1762.76056680435136 + Dispersion energy: -1.38754994408924 + + DFT+U energy: -0.63212679958958 + + Total energy: -12660.65248344162319 + + outer SCF iter = 2 RMS gradient = 0.81E-06 energy = -12660.6524834416 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 179.9205755986 + Ideal and single determinant S**2 : 0.000000 94.526839 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.223706 3.319224 -0.542931 -0.095518 + 2 O 1 3.191845 3.281284 -0.473129 -0.089440 + 3 O 1 3.239263 3.310571 -0.549834 -0.071307 + 4 O 1 3.228576 3.308589 -0.537166 -0.080013 + 5 O 1 3.202840 3.283394 -0.486234 -0.080554 + 6 O 1 3.199965 3.287065 -0.487030 -0.087100 + 7 O 1 3.176251 3.270116 -0.446367 -0.093866 + 8 O 1 3.215448 3.307843 -0.523291 -0.092395 + 9 O 1 3.206390 3.277393 -0.483784 -0.071003 + 10 O 1 3.257770 3.304879 -0.562648 -0.047109 + 11 O 1 3.228728 3.301156 -0.529884 -0.072428 + 12 O 1 3.197618 3.284069 -0.481687 -0.086451 + 13 O 1 3.246574 3.306982 -0.553556 -0.060408 + 14 O 1 3.240462 3.310983 -0.551445 -0.070521 + 15 O 1 3.207874 3.276765 -0.484639 -0.068891 + 16 O 1 3.213890 3.283473 -0.497363 -0.069584 + 17 Co 2 6.724576 9.521582 0.753841 -2.797006 + 18 Co 2 6.710846 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0.03092472 0.02820116 + 518 4 H -0.00458043 -0.00916870 -0.00390851 + 519 1 O -0.01132684 0.03122237 -0.01865256 + 520 4 H 0.01580983 -0.01925994 0.02482863 + 521 4 H -0.00069141 -0.00447700 -0.01027360 + 522 1 O 0.00082729 -0.00460334 -0.00514549 + 523 4 H -0.00427802 0.01610632 0.00175992 + 524 4 H -0.00599093 -0.01028952 -0.00570729 + 525 1 O 0.03516572 -0.04895099 0.04731492 + 526 4 H -0.01627689 0.00113673 -0.01378907 + 527 4 H -0.01998755 0.04855615 -0.03057975 + 528 1 O 0.01944566 -0.02633699 -0.04892349 + 529 4 H -0.00844033 0.02862658 0.03508145 + 530 4 H -0.01190757 -0.00261970 0.01303968 + 531 1 O -0.01956824 0.03714347 0.01278457 + 532 4 H -0.00251231 -0.02066740 -0.00211949 + 533 4 H 0.00827869 -0.00784413 -0.00776047 + SUM OF ATOMIC FORCES -0.00556736 -0.00427302 0.00089828 0.00707538 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 24 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 398.30 420.16 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606524837E+05 -0.126606635506E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00409289 -12577.8532803613 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12595.6423517808 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00243253 -12631.5156094864 -5.37E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.40E+00 3.8 -12647.8163360154 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.40E+00 7.3 0.00229618 -12648.3569559138 -1.68E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.19E+00 3.8 -12646.2646874046 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.19E+00 7.3 0.00129789 -12655.6069352309 -7.25E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.30E+00 3.8 -12658.7366537602 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.30E+00 7.3 0.00129206 -12658.2385136963 -2.63E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.12E+00 3.8 -12656.4662219082 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.12E+00 7.4 0.00099601 -12659.1603579382 -9.22E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.69E-01 3.8 -12659.2649560867 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.69E-01 7.3 0.00093784 -12659.4329582597 -2.73E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.70E-01 3.7 -12659.8754125857 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.70E-01 7.3 0.00045385 -12659.8737603169 -4.41E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.8 -12660.0116958795 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00036659 -12660.0602787775 -1.87E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.14E+00 3.8 -12660.1966092214 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.14E+00 7.3 0.00049982 -12660.1965832583 -1.36E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.71E-01 3.8 -12660.1992358018 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.71E-01 7.3 0.00042430 -12660.3264902650 -1.30E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.77E-01 3.8 -12660.4249454159 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.77E-01 7.3 0.00033894 -12660.4252600931 -9.88E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.12E+00 3.8 -12660.5091898432 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.12E+00 7.3 0.00020778 -12660.5212632915 -9.60E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.71E-01 3.8 -12660.5334201761 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.71E-01 7.4 0.00020765 -12660.5431110659 -2.18E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.68E-01 3.7 -12660.5638179395 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.68E-01 7.3 0.00015045 -12660.5638692046 -2.08E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.8 -12660.5799973306 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00014696 -12660.5846707424 -2.08E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.87E-01 3.8 -12660.5948021522 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.87E-01 7.3 0.00013392 -12660.5979009172 -1.32E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.62E-01 3.8 -12660.6046278573 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.62E-01 7.3 0.00011507 -12660.6058332709 -7.93E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.86E-01 3.8 -12660.6133724097 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.86E-01 7.3 0.00006610 -12660.6140194858 -8.19E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.14E+00 3.8 -12660.6177573339 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.14E+00 7.3 0.00007077 -12660.6184106742 -4.39E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.89E-01 3.8 -12660.6204930113 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.89E-01 7.3 0.00008434 -12660.6215814375 -3.17E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.69E-01 3.8 -12660.6248240209 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.69E-01 7.3 0.00005278 -12660.6251040000 -3.52E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.94E-01 3.8 -12660.6268473604 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.94E-01 7.3 0.00004455 -12660.6269769471 -1.87E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.11E+00 3.8 -12660.6284497222 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.11E+00 7.3 0.00003652 -12660.6284661891 -1.49E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.50E-01 3.7 -12660.6283530187 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.50E-01 7.3 0.00002968 -12660.6289397921 -4.74E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.15E+00 3.8 -12660.6294607933 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000493226718 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.96616541467847 + Hartree energy: 5808.16371373394941 + Exchange-correlation energy: -1762.66156078850054 + Dispersion energy: -1.39205068112977 + + DFT+U energy: -0.62658776187450 + + Total energy: -12660.62946079330504 + + outer SCF iter = 1 RMS gradient = 0.30E-04 energy = -12660.6294607933 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.7 0.00002971 -12660.6298741303 -9.34E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.73E-01 3.6 -12660.6303284072 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.73E-01 7.1 0.00003034 -12660.6303330072 -4.59E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.94E-01 3.6 -12660.6309195033 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.94E-01 7.1 0.00002762 -12660.6309509044 -6.18E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.78E-01 3.6 -12660.6313623145 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.78E-01 7.1 0.00001842 -12660.6313788057 -4.28E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.57E-01 3.6 -12660.6314958686 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.57E-01 7.1 0.00001241 -12660.6315162740 -1.37E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.88E-01 3.6 -12660.6316006589 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.88E-01 7.1 0.00001038 -12660.6316126554 -9.64E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.71E-01 3.6 -12660.6316639066 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.71E-01 7.1 0.00000730 -12660.6316670426 -5.44E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.68E-01 3.6 -12660.6316928958 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.68E-01 7.1 0.00000569 -12660.6316929338 -2.59E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.86E-01 3.6 -12660.6317120011 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.86E-01 7.1 0.00000491 -12660.6317128999 -2.00E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.68E-01 3.6 -12660.6317237380 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.68E-01 7.1 0.00000345 -12660.6317246042 -1.17E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.70E-01 3.6 -12660.6317305374 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.70E-01 7.1 0.00000246 -12660.6317305426 -5.94E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.68E-01 3.6 -12660.6317334710 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.68E-01 7.1 0.00000170 -12660.6317334740 -2.93E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.64E-01 3.6 -12660.6317347905 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.64E-01 7.1 0.00000120 -12660.6317347959 -1.32E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.77E-01 3.6 -12660.6317355631 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.77E-01 7.1 0.00000100 -12660.6317355880 -7.92E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000493226718 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.92583565599853 + Hartree energy: 5808.19715550633737 + Exchange-correlation energy: -1762.65704318473354 + Dispersion energy: -1.39205068112977 + + DFT+U energy: -0.62649217408976 + + Total energy: -12660.63173558804738 + + outer SCF iter = 2 RMS gradient = 0.10E-05 energy = -12660.6317355880 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 180.0102338429 + Ideal and single determinant S**2 : 0.000000 94.539099 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.189830 3.280210 -0.470040 -0.090380 + 2 O 1 3.216072 3.313342 -0.529414 -0.097270 + 3 O 1 3.219560 3.296161 -0.515720 -0.076601 + 4 O 1 3.210568 3.299288 -0.509856 -0.088719 + 5 O 1 3.208311 3.299890 -0.508201 -0.091579 + 6 O 1 3.218929 3.306790 -0.525718 -0.087861 + 7 O 1 3.211101 3.287239 -0.498340 -0.076138 + 8 O 1 3.223436 3.301374 -0.524810 -0.077938 + 9 O 1 3.231685 3.298120 -0.529805 -0.066434 + 10 O 1 3.269402 3.315312 -0.584714 -0.045910 + 11 O 1 3.225347 3.304897 -0.530244 -0.079549 + 12 O 1 3.201894 3.277452 -0.479346 -0.075558 + 13 O 1 3.204757 3.277216 -0.481973 -0.072459 + 14 O 1 3.234027 3.293295 -0.527322 -0.059268 + 15 O 1 3.207548 3.287966 -0.495514 -0.080418 + 16 O 1 3.235365 3.279493 -0.514858 -0.044128 + 17 Co 2 6.696934 9.506288 0.796778 -2.809354 + 18 Co 2 6.708901 9.507764 0.783336 -2.798863 + 19 Co 2 6.710284 9.516457 0.773259 -2.806173 + 20 Co 2 6.698699 9.504690 0.796611 -2.805991 + 21 Co 2 6.694309 9.502648 0.803043 -2.808339 + 22 Co 2 6.714120 9.516903 0.768978 -2.802783 + 23 Co 2 6.707023 9.523845 0.769132 -2.816822 + 24 Co 2 6.729186 9.517923 0.752890 -2.788737 + 25 Co 2 6.708143 9.524565 0.767292 -2.816423 + 26 Co 2 6.731518 9.523045 0.745437 -2.791527 + 27 Co 2 6.690676 9.504876 0.804448 -2.814200 + 28 Co 2 6.730359 9.519080 0.750562 -2.788721 + 29 Co 2 6.691335 9.503939 0.804726 -2.812603 + 30 Co 2 6.713127 9.515806 0.771067 -2.802679 + 31 Co 2 6.708129 9.514300 0.777571 -2.806172 + 32 Co 2 6.723370 9.520288 0.756342 -2.796918 + 33 O 1 3.397941 3.365471 -0.763412 0.032469 + 34 O 1 3.362011 3.397594 -0.759605 -0.035583 + 35 O 1 3.386290 3.379122 -0.765412 0.007168 + 36 O 1 3.373507 3.392547 -0.766053 -0.019040 + 37 O 1 3.369789 3.376417 -0.746205 -0.006628 + 38 O 1 3.362846 3.391215 -0.754062 -0.028369 + 39 O 1 3.387207 3.373421 -0.760628 0.013785 + 40 O 1 3.380125 3.379298 -0.759423 0.000826 + 41 O 1 3.376657 3.367982 -0.744640 0.008675 + 42 O 1 3.393752 3.352994 -0.746746 0.040758 + 43 O 1 3.387006 3.375815 -0.762821 0.011191 + 44 O 1 3.376299 3.376026 -0.752325 0.000273 + 45 O 1 3.373236 3.366704 -0.739940 0.006533 + 46 O 1 3.385130 3.380320 -0.765450 0.004809 + 47 O 1 3.364908 3.382763 -0.747672 -0.017855 + 48 O 1 3.388082 3.386171 -0.774253 0.001912 + 49 Co 3 9.512698 6.730997 0.756305 2.781701 + 50 Co 3 9.503900 6.723127 0.772973 2.780773 + 51 Co 3 9.518105 6.733401 0.748493 2.784704 + 52 Co 3 9.507742 6.728674 0.763585 2.779068 + 53 Co 3 9.512689 6.741224 0.746087 2.771464 + 54 Co 3 9.508372 6.736910 0.754718 2.771462 + 55 Co 3 9.507855 6.734993 0.757152 2.772863 + 56 Co 3 9.507443 6.726490 0.766067 2.780952 + 57 Co 3 9.508919 6.740137 0.750944 2.768782 + 58 Co 3 9.510149 6.733875 0.755976 2.776274 + 59 Co 3 9.509857 6.732344 0.757798 2.777513 + 60 Co 3 9.517638 6.735476 0.746886 2.782162 + 61 Co 3 9.510612 6.742459 0.746929 2.768153 + 62 Co 3 9.506779 6.724108 0.769113 2.782671 + 63 Co 3 9.516588 6.748693 0.734719 2.767896 + 64 Co 3 9.511033 6.736463 0.752504 2.774569 + 65 O 1 3.365227 3.382353 -0.747580 -0.017126 + 66 O 1 3.387485 3.372052 -0.759537 0.015433 + 67 O 1 3.370752 3.377836 -0.748588 -0.007084 + 68 O 1 3.366351 3.391685 -0.758036 -0.025334 + 69 O 1 3.376561 3.384675 -0.761235 -0.008114 + 70 O 1 3.366462 3.394232 -0.760694 -0.027769 + 71 O 1 3.375617 3.380441 -0.756058 -0.004823 + 72 O 1 3.375965 3.372897 -0.748861 0.003068 + 73 O 1 3.367873 3.380004 -0.747876 -0.012131 + 74 O 1 3.376843 3.375227 -0.752070 0.001615 + 75 O 1 3.376568 3.378123 -0.754691 -0.001555 + 76 O 1 3.382591 3.382476 -0.765067 0.000115 + 77 O 1 3.389906 3.356914 -0.746820 0.032993 + 78 O 1 3.384504 3.373688 -0.758191 0.010816 + 79 O 1 3.390093 3.375870 -0.765963 0.014223 + 80 O 1 3.360873 3.387452 -0.748325 -0.026579 + 81 Co 2 6.734104 9.515136 0.750761 -2.781032 + 82 Co 2 6.730633 9.512400 0.756967 -2.781767 + 83 Co 2 6.741967 9.512097 0.745936 -2.770129 + 84 Co 2 6.725863 9.507446 0.766691 -2.781583 + 85 Co 2 6.733770 9.510530 0.755700 -2.776760 + 86 Co 2 6.735193 9.513042 0.751766 -2.777849 + 87 Co 2 6.741392 9.515714 0.742894 -2.774323 + 88 Co 2 6.730290 9.515023 0.754686 -2.784733 + 89 Co 2 6.734091 9.511416 0.754494 -2.777325 + 90 Co 2 6.738005 9.513803 0.748192 -2.775798 + 91 Co 2 6.739553 9.509436 0.751010 -2.769883 + 92 Co 2 6.741210 9.514310 0.744480 -2.773101 + 93 Co 2 6.737831 9.512971 0.749198 -2.775141 + 94 Co 2 6.718355 9.508243 0.773401 -2.789888 + 95 Co 2 6.736299 9.506249 0.757452 -2.769949 + 96 Co 2 6.736182 9.510545 0.753274 -2.774363 + 97 O 1 3.380663 3.381677 -0.762340 -0.001014 + 98 O 1 3.373977 3.373008 -0.746986 0.000969 + 99 O 1 3.380279 3.379212 -0.759491 0.001067 + 100 O 1 3.386434 3.362241 -0.748674 0.024193 + 101 O 1 3.380693 3.383186 -0.763879 -0.002493 + 102 O 1 3.375970 3.383184 -0.759154 -0.007214 + 103 O 1 3.390951 3.358055 -0.749006 0.032896 + 104 O 1 3.379694 3.377979 -0.757673 0.001715 + 105 O 1 3.387880 3.369975 -0.757855 0.017905 + 106 O 1 3.383721 3.366170 -0.749891 0.017551 + 107 O 1 3.380298 3.378274 -0.758572 0.002024 + 108 O 1 3.383138 3.362070 -0.745208 0.021068 + 109 O 1 3.366962 3.368785 -0.735746 -0.001823 + 110 O 1 3.370246 3.365943 -0.736189 0.004303 + 111 O 1 3.397440 3.378656 -0.776096 0.018784 + 112 O 1 3.386668 3.371425 -0.758092 0.015243 + 113 Co 3 9.534079 6.757748 0.708173 2.776331 + 114 Co 3 9.517266 6.710493 0.772241 2.806772 + 115 Co 3 9.513316 6.695567 0.791117 2.817748 + 116 Co 3 9.513754 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contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -12660.631736111585269 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O 0.00206798 -0.00394428 -0.01902004 + 2 1 O 0.02045110 -0.02453025 0.04575390 + 3 1 O 0.01966500 0.00152591 -0.02433531 + 4 1 O 0.00196896 -0.00003192 -0.01219208 + 5 1 O -0.03399911 0.01790778 0.00067143 + 6 1 O -0.01502480 -0.00714546 -0.02339873 + 7 1 O -0.00068871 0.01075729 -0.06494115 + 8 1 O -0.00048123 0.00167572 0.01636933 + 9 1 O -0.00796931 0.00264277 -0.00372773 + 10 1 O 0.00426923 -0.00182877 0.00675474 + 11 1 O -0.00427720 0.00965107 -0.01655942 + 12 1 O -0.00891411 0.00956401 -0.03614294 + 13 1 O 0.00759646 -0.00283066 -0.01666392 + 14 1 O 0.00557681 -0.00085728 -0.01427095 + 15 1 O -0.01945733 0.00182387 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0.00499128 -0.00218405 + 398 4 H -0.04015748 0.06670336 -0.03771921 + 399 1 O 0.00637328 0.03993927 0.00585463 + 400 4 H -0.00228081 -0.01330043 -0.00423289 + 401 4 H -0.00382992 -0.03457424 -0.00099501 + 402 1 O -0.00272375 0.03215756 0.00956128 + 403 4 H 0.01182694 -0.03687133 -0.01153115 + 404 4 H 0.00601710 0.00938258 0.00057825 + 405 1 O 0.02137767 0.03358068 0.01148544 + 406 4 H 0.00806161 -0.00996742 -0.01151181 + 407 4 H -0.02498248 -0.02453137 -0.00311131 + 408 1 O 0.01875325 -0.01411804 0.02325853 + 409 4 H -0.00098443 0.00869708 -0.02552440 + 410 4 H -0.01534135 -0.00543175 -0.00788260 + 411 1 O -0.02818723 0.01535200 -0.00154058 + 412 4 H 0.02286122 -0.01214263 0.01416148 + 413 4 H 0.00168954 -0.00151605 -0.00487759 + 414 1 O -0.00506061 0.01355938 -0.01260802 + 415 4 H 0.01103610 -0.00193018 0.00590181 + 416 4 H -0.00322497 -0.01505592 0.01097196 + 417 1 O -0.00127983 -0.00317798 0.04500348 + 418 4 H -0.00023891 -0.00793300 -0.02418134 + 419 4 H 0.00055965 0.00975677 -0.02414053 + 420 1 O -0.00405676 0.02121769 -0.00552638 + 421 4 H -0.00319418 -0.00850851 -0.00117067 + 422 4 H -0.00397631 -0.00689164 -0.00379867 + 423 1 O -0.01534957 -0.02249637 -0.01128785 + 424 4 H 0.00483365 0.01035371 0.01289811 + 425 4 H 0.00497987 0.01091914 -0.00597836 + 426 1 O 0.00680319 -0.00121328 0.00696280 + 427 4 H 0.00404376 0.01239510 0.00654119 + 428 4 H -0.00624389 -0.01588909 -0.01582952 + 429 1 O 0.00653915 0.02411344 -0.00187670 + 430 4 H -0.00092529 -0.01803237 0.00487297 + 431 4 H 0.00215612 -0.00427733 -0.00611049 + 432 1 O -0.01309650 0.00488170 0.03366424 + 433 4 H 0.00835129 -0.00023341 -0.00004357 + 434 4 H 0.00101909 0.00359876 -0.03322219 + 435 1 O -0.00047589 -0.02363895 -0.00468134 + 436 4 H 0.01596238 0.02688280 -0.00172166 + 437 4 H -0.00373983 -0.00684421 0.00302619 + 438 1 O 0.01584603 -0.00870852 0.05488586 + 439 4 H -0.01155012 0.02405520 -0.03111390 + 440 4 H -0.00528933 -0.01921688 -0.01827988 + 441 1 O -0.01315485 0.00731831 0.02512456 + 442 4 H -0.00073697 0.00456718 0.01189650 + 443 4 H 0.01657738 -0.01712833 -0.02934880 + 444 1 O -0.01303809 0.00134983 -0.00951695 + 445 4 H 0.00610109 0.00042926 0.00280837 + 446 4 H 0.00917988 0.00124097 -0.00220211 + 447 1 O 0.01966105 0.01653610 0.02120976 + 448 4 H -0.02691444 -0.01789238 -0.00924892 + 449 4 H -0.00120927 -0.00667516 -0.01655574 + 450 1 O 0.05932903 -0.01453669 0.02487168 + 451 4 H -0.04105375 0.01234042 -0.02123840 + 452 4 H -0.01238549 0.00084152 -0.00773128 + 453 1 O -0.00216299 0.01012826 0.00091661 + 454 4 H 0.01233344 0.00484801 0.00281739 + 455 4 H -0.00996227 -0.01378282 0.01186114 + 456 1 O 0.00306194 0.00144314 0.01751478 + 457 4 H -0.00070124 0.00649140 -0.00854582 + 458 4 H -0.00479816 -0.01076549 -0.00500747 + 459 1 O 0.02659991 0.01300988 -0.02043047 + 460 4 H -0.01890086 -0.00834895 0.02204150 + 461 4 H 0.00063142 -0.01286635 -0.01248652 + 462 1 O -0.00062676 -0.03332536 -0.03032885 + 463 4 H -0.00544011 -0.00912938 0.00579089 + 464 4 H 0.00293336 0.04664297 0.01920262 + 465 1 O 0.00571694 0.02180639 -0.00419918 + 466 4 H 0.00477257 -0.02892486 -0.01332567 + 467 4 H -0.01207355 0.00996229 0.01816633 + 468 1 O -0.01250197 0.02524650 0.01167789 + 469 4 H 0.01254804 -0.00103209 0.00770233 + 470 4 H 0.00264099 -0.02134395 -0.01307126 + 471 1 O 0.01314857 0.00850051 -0.00610144 + 472 4 H -0.01196178 0.00708217 -0.00347644 + 473 4 H -0.00550612 -0.00986842 0.00913800 + 474 1 O -0.01451030 0.00514680 -0.03774224 + 475 4 H 0.01571315 0.00777786 0.03295304 + 476 4 H 0.00017648 -0.00615208 -0.00105045 + 477 1 O -0.02456386 0.00828344 -0.00307189 + 478 4 H -0.00274987 -0.02295331 -0.01595094 + 479 4 H 0.03651617 0.00865287 0.02178878 + 480 1 O 0.00251183 0.01045690 -0.03582677 + 481 4 H 0.00087956 -0.01134010 0.02731584 + 482 4 H -0.00011749 0.00179025 0.00171893 + 483 1 O -0.01697294 0.00321656 0.01211869 + 484 4 H 0.00105516 -0.00200335 0.00512489 + 485 4 H 0.00599435 -0.00720046 -0.01568448 + 486 1 O 0.01646694 0.00045865 -0.01261558 + 487 4 H -0.00493767 -0.00102199 0.01666397 + 488 4 H -0.00787260 0.00314655 -0.00630092 + 489 1 O -0.01596061 -0.04590768 0.00205953 + 490 4 H 0.00744197 0.06468583 -0.00250139 + 491 4 H 0.00781865 -0.02231408 0.00245744 + 492 1 O 0.02092996 -0.00576818 -0.02999628 + 493 4 H 0.01913022 0.00261976 0.01433327 + 494 4 H -0.03152366 -0.00220204 0.02024195 + 495 1 O 0.01922433 -0.01956722 -0.02159389 + 496 4 H 0.00575929 0.00984840 -0.00130303 + 497 4 H -0.02222379 0.00472782 0.01654124 + 498 1 O 0.01703491 -0.00745885 0.03699885 + 499 4 H -0.01976831 0.01408238 -0.02046195 + 500 4 H 0.00687838 -0.00197091 -0.00821374 + 501 1 O 0.02134788 -0.03574390 0.01214635 + 502 4 H -0.00917471 0.00438600 0.00307124 + 503 4 H -0.02014363 0.01672782 -0.02086077 + 504 1 O -0.01887307 0.00758487 -0.01338652 + 505 4 H 0.00868652 -0.00200471 0.01312620 + 506 4 H 0.00516223 -0.00011525 0.00338612 + 507 1 O -0.00200546 0.00733356 -0.00123675 + 508 4 H 0.00752120 0.01253462 -0.00142645 + 509 4 H -0.00539950 -0.00590933 -0.00634502 + 510 1 O -0.01129281 -0.00695435 0.01543703 + 511 4 H 0.00080883 0.00259748 -0.00431325 + 512 4 H 0.00240001 -0.00422972 -0.01777043 + 513 1 O -0.02966821 -0.02087628 0.00061187 + 514 4 H 0.00718695 0.01082387 0.00256905 + 515 4 H 0.01409486 0.00301258 0.00822476 + 516 1 O -0.00756700 -0.00442156 -0.00369481 + 517 4 H 0.00018415 -0.00946619 0.00382433 + 518 4 H 0.00853819 0.01536180 0.00398353 + 519 1 O 0.00287734 -0.02346242 0.02959368 + 520 4 H 0.00382283 -0.00498297 -0.00444835 + 521 4 H -0.01280513 0.02655123 -0.02662894 + 522 1 O 0.01056586 -0.03365979 0.00118272 + 523 4 H -0.00013305 0.01168888 -0.01764152 + 524 4 H -0.01624894 0.02321993 0.01797158 + 525 1 O 0.01856403 -0.00043844 0.00104459 + 526 4 H -0.02268933 -0.01057412 0.00471842 + 527 4 H 0.00148836 0.01040552 -0.00309321 + 528 1 O 0.01214082 0.01806706 -0.00399949 + 529 4 H 0.00285796 0.01403107 0.00491985 + 530 4 H -0.00280832 -0.00752230 0.00471645 + 531 1 O -0.00236292 0.00709590 0.00397773 + 532 4 H -0.00512100 -0.00470520 0.00272403 + 533 4 H 0.00378983 -0.00409973 -0.00475324 + SUM OF ATOMIC FORCES -0.00212571 -0.00271897 0.00361729 0.00499962 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 25 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 442.33 421.08 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606317361E+05 -0.126606622250E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.2 0.00445007 -12576.2358159634 -1.26E+04 + 2 OT LS 0.32E+00 3.8 -12597.0577683471 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00265077 -12636.1610989984 -5.99E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.25E+00 3.7 -12648.5771423244 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.25E+00 7.3 0.00254027 -12649.5600677559 -1.34E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.16E+00 3.7 -12654.0594660982 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.16E+00 7.3 0.00165447 -12656.7854594914 -7.23E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.12E+00 3.7 -12658.8155867194 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.12E+00 7.3 0.00081034 -12659.0607267977 -2.28E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.18E+00 3.8 -12659.7847975004 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.18E+00 7.3 0.00050581 -12659.8699848632 -8.09E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.18E+00 3.8 -12660.1875851538 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.18E+00 7.3 0.00041616 -12660.1875875238 -3.18E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.16E+00 3.8 -12660.3827342487 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.16E+00 7.3 0.00034030 -12660.3850261747 -1.97E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.7 -12660.4948720454 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00027572 -12660.4979783376 -1.13E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.76E-01 3.8 -12660.5138951707 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.76E-01 7.3 0.00020620 -12660.5390314826 -4.11E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.13E+00 3.7 -12660.5712463412 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.13E+00 7.3 0.00014432 -12660.5771222290 -3.81E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.18E+00 3.8 -12660.6017579103 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.18E+00 7.3 0.00011998 -12660.6044925478 -2.74E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.11E+00 3.7 -12660.6110217601 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.11E+00 7.3 0.00011720 -12660.6159092038 -1.14E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.95E-01 3.7 -12660.6250140356 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.95E-01 7.3 0.00007998 -12660.6252720881 -9.36E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.14E+00 3.8 -12660.6309993638 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.14E+00 7.3 0.00006235 -12660.6316146844 -6.34E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.8 -12660.6351657952 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00005522 -12660.6351873265 -3.57E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.87E-01 3.7 -12660.6366425123 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.87E-01 7.3 0.00004244 -12660.6370801113 -1.89E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.12E+00 3.8 -12660.6384841357 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.12E+00 7.3 0.00002892 -12660.6385822119 -1.50E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.17E+00 3.7 -12660.6394867862 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.17E+00 7.3 0.00002408 -12660.6395743216 -9.92E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.11E+00 3.7 -12660.6399103358 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.11E+00 7.4 0.00002319 -12660.6400295027 -4.55E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.94E-01 3.7 -12660.6403790919 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.94E-01 7.3 0.00001642 -12660.6403898781 -3.60E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.15E+00 3.7 -12660.6406365427 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.15E+00 7.3 0.00001222 -12660.6406749735 -2.85E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.15E+00 3.7 -12660.6408322415 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.15E+00 7.3 0.00001058 -12660.6408322443 -1.57E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.96E-01 3.8 -12660.6408872310 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.96E-01 7.3 0.00000970 -12660.6409091706 -7.69E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.11E+00 3.8 -12660.6409832029 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.11E+00 7.3 0.00000659 -12660.6409847897 -7.56E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.8 -12660.6410296183 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000440933948 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.66277556636851 + Hartree energy: 5809.11112410516944 + Exchange-correlation energy: -1762.31773313518170 + Dispersion energy: -1.39348371147140 + + DFT+U energy: -0.62457120979183 + + Total energy: -12660.64102961826393 + + outer SCF iter = 1 RMS gradient = 0.66E-05 energy = -12660.6410296183 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00000705 -12660.6410335845 -4.88E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.51E-01 3.6 -12660.6410462152 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.51E-01 7.0 0.00000546 -12660.6410518523 -1.83E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.11E+00 3.6 -12660.6410685113 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.11E+00 7.1 0.00000529 -12660.6410747110 -2.29E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.85E-01 3.6 -12660.6410905483 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.85E-01 7.1 0.00000472 -12660.6410917267 -1.70E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.68E-01 3.6 -12660.6411019032 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.68E-01 7.1 0.00000312 -12660.6411025771 -1.09E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.69E-01 3.6 -12660.6411073489 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.69E-01 7.2 0.00000220 -12660.6411073495 -4.77E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.68E-01 3.6 -12660.6411097194 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.68E-01 7.1 0.00000164 -12660.6411097195 -2.37E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.81E-01 3.6 -12660.6411112374 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.81E-01 7.1 0.00000140 -12660.6411112763 -1.56E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.82E-01 3.6 -12660.6411124181 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.82E-01 7.1 0.00000117 -12660.6411124182 -1.14E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.67E-01 3.6 -12660.6411130500 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.67E-01 7.1 0.00000084 -12660.6411130810 -6.63E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000440933948 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.69201124009032 + Hartree energy: 5809.08686103654782 + Exchange-correlation energy: -1762.32239596160798 + Dispersion energy: -1.39348371147140 + + DFT+U energy: -0.62496445123157 + + Total energy: -12660.64111308103020 + + outer SCF iter = 2 RMS gradient = 0.84E-06 energy = -12660.6411130810 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 179.9771864297 + Ideal and single determinant S**2 : 0.000000 94.542337 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.219055 3.301990 -0.521045 -0.082936 + 2 O 1 3.207511 3.314513 -0.522025 -0.107002 + 3 O 1 3.227158 3.301637 -0.528795 -0.074479 + 4 O 1 3.232571 3.303381 -0.535952 -0.070810 + 5 O 1 3.204081 3.284897 -0.488978 -0.080816 + 6 O 1 3.222068 3.292720 -0.514788 -0.070652 + 7 O 1 3.214556 3.299981 -0.514537 -0.085425 + 8 O 1 3.219106 3.293999 -0.513105 -0.074893 + 9 O 1 3.236969 3.304932 -0.541901 -0.067964 + 10 O 1 3.263632 3.316563 -0.580195 -0.052931 + 11 O 1 3.231957 3.301075 -0.533032 -0.069119 + 12 O 1 3.198223 3.286684 -0.484907 -0.088460 + 13 O 1 3.215843 3.288025 -0.503868 -0.072182 + 14 O 1 3.225898 3.298709 -0.524607 -0.072811 + 15 O 1 3.206999 3.277860 -0.484859 -0.070860 + 16 O 1 3.253311 3.312098 -0.565409 -0.058787 + 17 Co 2 6.726386 9.521561 0.752053 -2.795175 + 18 Co 2 6.714307 9.513509 0.772184 -2.799202 + 19 Co 2 6.714603 9.512506 0.772891 -2.797903 + 20 Co 2 6.701275 9.502194 0.796531 -2.800918 + 21 Co 2 6.728142 9.517338 0.754520 -2.789195 + 22 Co 2 6.711923 9.517883 0.770194 -2.805960 + 23 Co 2 6.715117 9.530719 0.754164 -2.815603 + 24 Co 2 6.707907 9.511632 0.780461 -2.803725 + 25 Co 2 6.712191 9.527509 0.760300 -2.815317 + 26 Co 2 6.699451 9.501750 0.798799 -2.802299 + 27 Co 2 6.692086 9.504706 0.803208 -2.812620 + 28 Co 2 6.710365 9.511769 0.777866 -2.801404 + 29 Co 2 6.699467 9.510374 0.790159 -2.810906 + 30 Co 2 6.708156 9.510534 0.781310 -2.802379 + 31 Co 2 6.712496 9.515225 0.772279 -2.802728 + 32 Co 2 6.703094 9.504046 0.792861 -2.800952 + 33 O 1 3.385781 3.376693 -0.762475 0.009088 + 34 O 1 3.380990 3.388236 -0.769227 -0.007246 + 35 O 1 3.387115 3.375267 -0.762382 0.011849 + 36 O 1 3.395256 3.376760 -0.772017 0.018496 + 37 O 1 3.375678 3.382510 -0.758188 -0.006833 + 38 O 1 3.383637 3.378018 -0.761655 0.005618 + 39 O 1 3.381686 3.363236 -0.744923 0.018450 + 40 O 1 3.371326 3.381469 -0.752796 -0.010143 + 41 O 1 3.382295 3.386649 -0.768944 -0.004354 + 42 O 1 3.375503 3.379219 -0.754722 -0.003716 + 43 O 1 3.369277 3.385014 -0.754291 -0.015737 + 44 O 1 3.373000 3.377405 -0.750405 -0.004405 + 45 O 1 3.385601 3.374602 -0.760204 0.010999 + 46 O 1 3.372836 3.396537 -0.769374 -0.023701 + 47 O 1 3.376908 3.385672 -0.762580 -0.008765 + 48 O 1 3.383838 3.370521 -0.754359 0.013317 + 49 Co 3 9.510611 6.735336 0.754053 2.775274 + 50 Co 3 9.504990 6.726557 0.768453 2.778432 + 51 Co 3 9.516736 6.740664 0.742599 2.776072 + 52 Co 3 9.508902 6.736975 0.754123 2.771927 + 53 Co 3 9.511215 6.729511 0.759274 2.781705 + 54 Co 3 9.508136 6.726584 0.765280 2.781553 + 55 Co 3 9.512090 6.739588 0.748321 2.772502 + 56 Co 3 9.509648 6.733339 0.757013 2.776309 + 57 Co 3 9.505431 6.732025 0.762544 2.773406 + 58 Co 3 9.508922 6.732733 0.758345 2.776188 + 59 Co 3 9.507179 6.735044 0.757777 2.772134 + 60 Co 3 9.517587 6.742271 0.740142 2.775316 + 61 Co 3 9.513612 6.741062 0.745327 2.772550 + 62 Co 3 9.508815 6.733977 0.757208 2.774838 + 63 Co 3 9.509287 6.728464 0.762249 2.780822 + 64 Co 3 9.507042 6.734375 0.758583 2.772668 + 65 O 1 3.370718 3.380006 -0.750724 -0.009288 + 66 O 1 3.380258 3.372466 -0.752724 0.007793 + 67 O 1 3.361916 3.382348 -0.744264 -0.020432 + 68 O 1 3.384376 3.372793 -0.757169 0.011583 + 69 O 1 3.382308 3.382044 -0.764353 0.000264 + 70 O 1 3.372684 3.374055 -0.746739 -0.001370 + 71 O 1 3.375731 3.385448 -0.761179 -0.009717 + 72 O 1 3.373183 3.381348 -0.754530 -0.008165 + 73 O 1 3.376276 3.378474 -0.754750 -0.002198 + 74 O 1 3.386640 3.355715 -0.742355 0.030926 + 75 O 1 3.376944 3.377270 -0.754213 -0.000326 + 76 O 1 3.372313 3.388875 -0.761188 -0.016563 + 77 O 1 3.382670 3.373437 -0.756107 0.009233 + 78 O 1 3.385855 3.377221 -0.763077 0.008634 + 79 O 1 3.380191 3.382523 -0.762714 -0.002333 + 80 O 1 3.383145 3.381621 -0.764767 0.001524 + 81 Co 2 6.730999 9.511096 0.757904 -2.780097 + 82 Co 2 6.729390 9.505787 0.764823 -2.776397 + 83 Co 2 6.733249 9.504850 0.761901 -2.771601 + 84 Co 2 6.730642 9.510660 0.758698 -2.780017 + 85 Co 2 6.734470 9.511722 0.753808 -2.777251 + 86 Co 2 6.726466 9.508076 0.765458 -2.781610 + 87 Co 2 6.750425 9.519063 0.730512 -2.768638 + 88 Co 2 6.729021 9.510481 0.760498 -2.781460 + 89 Co 2 6.730888 9.506326 0.762786 -2.775437 + 90 Co 2 6.746819 9.517321 0.735860 -2.770502 + 91 Co 2 6.743326 9.515424 0.741250 -2.772098 + 92 Co 2 6.734622 9.507681 0.757697 -2.773059 + 93 Co 2 6.728014 9.508582 0.763404 -2.780567 + 94 Co 2 6.723394 9.511793 0.764812 -2.788399 + 95 Co 2 6.731384 9.503026 0.765590 -2.771642 + 96 Co 2 6.740906 9.515916 0.743178 -2.775009 + 97 O 1 3.377544 3.384711 -0.762255 -0.007167 + 98 O 1 3.390636 3.366586 -0.757222 0.024049 + 99 O 1 3.380618 3.377766 -0.758385 0.002852 + 100 O 1 3.374394 3.383392 -0.757786 -0.008998 + 101 O 1 3.382223 3.381680 -0.763902 0.000543 + 102 O 1 3.374751 3.383107 -0.757859 -0.008356 + 103 O 1 3.389892 3.376700 -0.766592 0.013192 + 104 O 1 3.373765 3.385695 -0.759460 -0.011929 + 105 O 1 3.381667 3.383154 -0.764822 -0.001487 + 106 O 1 3.371084 3.368148 -0.739233 0.002936 + 107 O 1 3.383257 3.372922 -0.756179 0.010335 + 108 O 1 3.378390 3.369024 -0.747414 0.009366 + 109 O 1 3.382538 3.380007 -0.762545 0.002531 + 110 O 1 3.387979 3.365238 -0.753217 0.022742 + 111 O 1 3.393652 3.378650 -0.772302 0.015002 + 112 O 1 3.357809 3.396848 -0.754657 -0.039039 + 113 Co 3 9.516654 6.717042 0.766305 2.799612 + 114 Co 3 9.504777 6.688036 0.807187 2.816741 + 115 Co 3 9.506802 6.694365 0.798833 2.812438 + 116 Co 3 9.528777 6.738692 0.732531 2.790086 + 117 Co 3 9.503166 6.685042 0.811792 2.818124 + 118 Co 3 9.512266 6.712593 0.775141 2.799674 + 119 Co 3 9.517585 6.711074 0.771341 2.806510 + 120 Co 3 9.526975 6.739389 0.733636 2.787586 + 121 Co 3 9.513275 6.713462 0.773263 2.799812 + 122 Co 3 9.511355 6.707658 0.780987 2.803697 + 123 Co 3 9.507844 6.711269 0.780887 2.796575 + 124 Co 3 9.512500 6.704150 0.783351 2.808350 + 125 Co 3 9.514482 6.718436 0.767082 2.796046 + 126 Co 3 9.520728 6.725930 0.753342 2.794798 + 127 Co 3 9.509499 6.715785 0.774716 2.793714 + 128 Co 3 9.518784 6.716187 0.765029 2.802597 + 129 O 1 3.300198 3.219581 -0.519778 0.080617 + 130 O 1 3.299277 3.213574 -0.512851 0.085703 + 131 O 1 3.293519 3.212252 -0.505771 0.081267 + 132 O 1 3.296667 3.220292 -0.516959 0.076375 + 133 O 1 3.292005 3.211939 -0.503944 0.080065 + 134 O 1 3.308459 3.209903 -0.518363 0.098556 + 135 O 1 3.286100 3.243643 -0.529742 0.042457 + 136 O 1 3.285497 3.201536 -0.487033 0.083961 + 137 O 1 3.288307 3.196871 -0.485178 0.091436 + 138 O 1 3.294822 3.227120 -0.521942 0.067702 + 139 O 1 3.279920 3.207567 -0.487487 0.072353 + 140 O 1 3.312515 3.222964 -0.535479 0.089551 + 141 O 1 3.287510 3.236406 -0.523916 0.051104 + 142 O 1 3.298380 3.236699 -0.535079 0.061680 + 143 O 1 3.303976 3.237563 -0.541539 0.066414 + 144 O 1 3.283110 3.193558 -0.476669 0.089552 + 145 H 4 0.428266 0.432289 0.139445 -0.004023 + 146 H 4 0.412047 0.416518 0.171435 -0.004471 + 147 H 4 0.414009 0.419636 0.166354 -0.005627 + 148 H 4 0.424768 0.435293 0.139939 -0.010525 + 149 H 4 0.445177 0.453528 0.101296 -0.008351 + 150 H 4 0.435526 0.439990 0.124485 -0.004464 + 151 H 4 0.421064 0.425976 0.152960 -0.004912 + 152 H 4 0.436088 0.442238 0.121674 -0.006149 + 153 H 4 0.432751 0.439887 0.127362 -0.007136 + 154 H 4 0.437418 0.441909 0.120672 -0.004491 + 155 H 4 0.415338 0.424660 0.160002 -0.009321 + 156 H 4 0.416005 0.422444 0.161551 -0.006438 + 157 H 4 0.437115 0.445571 0.117314 -0.008456 + 158 H 4 0.427037 0.433924 0.139039 -0.006886 + 159 H 4 0.438669 0.445912 0.115419 -0.007242 + 160 H 4 0.431250 0.439234 0.129516 -0.007983 + 161 H 4 0.434289 0.429537 0.136174 0.004753 + 162 H 4 0.435767 0.430305 0.133928 0.005461 + 163 H 4 0.429848 0.424929 0.145222 0.004919 + 164 H 4 0.428325 0.421437 0.150238 0.006889 + 165 H 4 0.442117 0.436065 0.121818 0.006052 + 166 H 4 0.435938 0.430687 0.133374 0.005251 + 167 H 4 0.435557 0.430306 0.134137 0.005250 + 168 H 4 0.435713 0.427765 0.136523 0.007948 + 169 H 4 0.429313 0.421788 0.148898 0.007525 + 170 H 4 0.440924 0.436159 0.122918 0.004765 + 171 H 4 0.441733 0.433830 0.124437 0.007903 + 172 H 4 0.423417 0.421386 0.155197 0.002032 + 173 H 4 0.449524 0.443943 0.106533 0.005580 + 174 H 4 0.454444 0.447226 0.098330 0.007217 + 175 H 4 0.428336 0.418356 0.153308 0.009980 + 176 H 4 0.438637 0.433342 0.128021 0.005295 + 177 O 1 3.132757 3.130843 -0.263600 0.001915 + 178 H 4 0.422106 0.422094 0.155800 0.000012 + 179 H 4 0.424970 0.422900 0.152130 0.002070 + 180 O 1 3.152581 3.152669 -0.305250 -0.000088 + 181 H 4 0.414523 0.414545 0.170932 -0.000022 + 182 H 4 0.424250 0.424390 0.151360 -0.000140 + 183 O 1 3.151074 3.149188 -0.300262 0.001886 + 184 H 4 0.434684 0.433642 0.131675 0.001042 + 185 H 4 0.413261 0.413165 0.173574 0.000096 + 186 O 1 3.126328 3.126104 -0.252432 0.000224 + 187 H 4 0.439657 0.439270 0.121073 0.000387 + 188 H 4 0.431753 0.431703 0.136545 0.000050 + 189 O 1 3.167403 3.167403 -0.334806 0.000000 + 190 H 4 0.420211 0.420211 0.159577 -0.000000 + 191 H 4 0.427463 0.427463 0.145075 -0.000000 + 192 O 1 3.138803 3.138803 -0.277605 -0.000000 + 193 H 4 0.432078 0.432078 0.135844 -0.000000 + 194 H 4 0.426630 0.426630 0.146740 0.000000 + 195 O 1 3.136327 3.136327 -0.272655 -0.000000 + 196 H 4 0.425730 0.425730 0.148539 0.000000 + 197 H 4 0.426499 0.426499 0.147003 -0.000000 + 198 O 1 3.135566 3.135262 -0.270827 0.000304 + 199 H 4 0.432923 0.432839 0.134238 0.000085 + 200 H 4 0.423774 0.423744 0.152481 0.000030 + 201 O 1 3.167488 3.167494 -0.334981 -0.000006 + 202 H 4 0.421533 0.421535 0.156933 -0.000002 + 203 H 4 0.419751 0.419754 0.160495 -0.000002 + 204 O 1 3.156211 3.154965 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-0.02627857 + 514 4 H -0.02181752 -0.03209153 0.01921531 + 515 4 H -0.03161476 0.01145331 0.00522563 + 516 1 O -0.01940149 0.00445033 -0.00137235 + 517 4 H 0.00850387 0.00676419 -0.00376785 + 518 4 H 0.00602029 -0.00478785 -0.00608028 + 519 1 O -0.01468423 0.02389396 -0.01914903 + 520 4 H 0.01568580 -0.01547818 0.02195450 + 521 4 H 0.00708810 0.00874562 -0.01052283 + 522 1 O -0.01526433 -0.02077565 -0.03050063 + 523 4 H 0.02640575 0.00549313 0.00866566 + 524 4 H -0.01305100 0.01107750 0.01537100 + 525 1 O 0.01428293 -0.01235164 0.00654066 + 526 4 H 0.01282204 0.00535934 0.01477653 + 527 4 H -0.02181821 0.00613620 -0.01347623 + 528 1 O -0.00092223 0.00443962 0.01539927 + 529 4 H -0.00810729 -0.01041312 -0.00116267 + 530 4 H 0.00931796 0.00559197 -0.01170651 + 531 1 O -0.02341931 -0.01370985 0.03428085 + 532 4 H 0.00731185 0.01327173 -0.00904691 + 533 4 H 0.00906953 -0.00347239 -0.02398571 + SUM OF ATOMIC FORCES 0.00305689 0.00518728 -0.00039567 0.00603399 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 26 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 397.97 420.16 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126606411135E+05 -0.126606613806E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00430390 -12570.8443886736 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12590.5395758804 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00256309 -12630.5132382593 -5.97E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.35E+00 3.8 -12646.8754275153 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.35E+00 7.4 0.00258517 -12647.3196689106 -1.68E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.19E+00 3.8 -12649.5782525572 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.19E+00 7.3 0.00136667 -12655.2235051830 -7.90E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.16E+00 3.8 -12657.3828387212 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.16E+00 7.3 0.00084852 -12657.4283773071 -2.20E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.26E+00 3.8 -12658.5833287466 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.26E+00 7.4 0.00084143 -12658.6404340326 -1.21E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.15E+00 3.8 -12658.9065426577 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.15E+00 7.3 0.00075646 -12659.2551198942 -6.15E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.13E+00 3.8 -12659.7913662998 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.13E+00 7.3 0.00052861 -12659.8059293373 -5.51E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.13E+00 3.8 -12660.0620777124 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.13E+00 7.3 0.00047700 -12660.0621045080 -2.56E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.11E+00 3.8 -12660.2230182696 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.11E+00 7.3 0.00035689 -12660.2344943618 -1.72E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.21E+00 3.8 -12660.3781249158 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.21E+00 7.3 0.00031743 -12660.4213967594 -1.87E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.14E+00 3.8 -12660.4938138490 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.14E+00 7.3 0.00026527 -12660.5220545953 -1.01E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.96E-01 3.8 -12660.5609503416 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.96E-01 7.3 0.00017678 -12660.5701707483 -4.81E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.17E+00 3.8 -12660.6005947617 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.17E+00 7.3 0.00014685 -12660.6074542896 -3.73E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.17E+00 3.7 -12660.6342788785 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.17E+00 7.3 0.00014317 -12660.6342888989 -2.68E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.12E+00 3.8 -12660.6493463265 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.12E+00 7.3 0.00012238 -12660.6521925779 -1.79E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.13E+00 3.8 -12660.6663229804 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.13E+00 7.3 0.00008744 -12660.6664073982 -1.42E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.19E+00 3.8 -12660.6758065170 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.19E+00 7.3 0.00007964 -12660.6765582720 -1.02E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.13E+00 3.8 -12660.6812071479 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.13E+00 7.5 0.00007454 -12660.6822973347 -5.74E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.15E+00 3.8 -12660.6880078862 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.15E+00 7.3 0.00005509 -12660.6880944309 -5.80E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.18E+00 3.8 -12660.6918751295 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.18E+00 7.3 0.00004616 -12660.6920020601 -3.91E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.13E+00 3.8 -12660.6937499941 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.13E+00 7.3 0.00004085 -12660.6939982012 -2.00E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.14E+00 3.7 -12660.6957040378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.14E+00 7.3 0.00003761 -12660.6957160464 -1.72E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.19E+00 3.8 -12660.6975094002 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.19E+00 7.3 0.00003589 -12660.6976070164 -1.89E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.20E+00 3.8 -12660.6994682448 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.20E+00 7.3 0.00003592 -12660.6994829193 -1.88E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.17E+00 3.8 -12660.7010422163 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000465111814 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.26108610224765 + Hartree energy: 5808.63871301296786 + Exchange-correlation energy: -1762.50056759846257 + Dispersion energy: -1.38853784058884 + + DFT+U energy: -0.63259490086828 + + Total energy: -12660.70104221628026 + + outer SCF iter = 1 RMS gradient = 0.36E-04 energy = -12660.7010422163 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.5 0.00007871 -12660.7010912893 -1.61E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.16E+00 3.6 -12660.7063836682 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.16E+00 7.1 0.00008922 -12660.7080796632 -6.99E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.70E-01 3.6 -12660.7058532829 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.70E-01 7.1 0.00005044 -12660.7120751171 -4.00E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.55E-01 3.6 -12660.7130056567 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.55E-01 7.1 0.00002759 -12660.7130807499 -1.01E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.64E-01 3.6 -12660.7134211714 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.64E-01 7.1 0.00001960 -12660.7134272900 -3.47E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.68E-01 3.6 -12660.7136132359 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.68E-01 7.1 0.00001270 -12660.7136139893 -1.87E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.65E-01 3.6 -12660.7136881879 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.65E-01 7.1 0.00000852 -12660.7136884005 -7.44E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.65E-01 3.6 -12660.7137222573 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.65E-01 7.1 0.00000567 -12660.7137222608 -3.39E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.70E-01 3.6 -12660.7137382765 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.70E-01 7.1 0.00000376 -12660.7137383528 -1.61E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.68E-01 3.6 -12660.7137451624 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.68E-01 7.2 0.00000284 -12660.7137451717 -6.82E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.75E-01 3.6 -12660.7137494636 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.75E-01 7.1 0.00000215 -12660.7137495058 -4.33E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.69E-01 3.6 -12660.7137517529 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.69E-01 7.1 0.00000145 -12660.7137517724 -2.27E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.64E-01 3.6 -12660.7137527189 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.64E-01 7.1 0.00000102 -12660.7137527248 -9.52E-07 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.73E-01 3.6 -12660.7137532636 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.73E-01 7.1 0.00000083 -12660.7137532731 -5.48E-07 + + *** SCF run converged in 27 steps *** + + + Electronic density on regular grids: -2552.0000000018 -0.0000000018 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000019 + Total charge density g-space grids: -0.0000000019 + + Overlap energy of the core charge distribution: 0.00000465111814 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6637.33182248790672 + Hartree energy: 5808.57473380946976 + Exchange-correlation energy: -1762.51996731746817 + Dispersion energy: -1.38853784058884 + + DFT+U energy: -0.63266342080653 + + Total energy: -12660.71375327306305 + + outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -12660.7137532731 + outer SCF loop converged in 2 iterations or 77 steps + + + Integrated absolute spin density : 180.0159115116 + Ideal and single determinant S**2 : 0.000000 94.549799 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.207885 3.318017 -0.525902 -0.110132 + 2 O 1 3.210520 3.290353 -0.500873 -0.079833 + 3 O 1 3.205898 3.279454 -0.485352 -0.073557 + 4 O 1 3.235498 3.297907 -0.533405 -0.062408 + 5 O 1 3.198203 3.282015 -0.480217 -0.083812 + 6 O 1 3.197055 3.290284 -0.487339 -0.093229 + 7 O 1 3.228835 3.314670 -0.543505 -0.085835 + 8 O 1 3.228575 3.307456 -0.536031 -0.078881 + 9 O 1 3.220311 3.293733 -0.514044 -0.073421 + 10 O 1 3.221867 3.310744 -0.532611 -0.088877 + 11 O 1 3.202540 3.278054 -0.480594 -0.075514 + 12 O 1 3.225362 3.292675 -0.518038 -0.067313 + 13 O 1 3.227515 3.298257 -0.525772 -0.070742 + 14 O 1 3.231835 3.306343 -0.538178 -0.074509 + 15 O 1 3.221215 3.274817 -0.496032 -0.053602 + 16 O 1 3.229214 3.294537 -0.523752 -0.065323 + 17 Co 2 6.715478 9.510285 0.774237 -2.794808 + 18 Co 2 6.706588 9.513341 0.780071 -2.806753 + 19 Co 2 6.719227 9.512943 0.767830 -2.793716 + 20 Co 2 6.727149 9.520404 0.752447 -2.793255 + 21 Co 2 6.699270 9.507416 0.793313 -2.808146 + 22 Co 2 6.712836 9.519191 0.767973 -2.806355 + 23 Co 2 6.712043 9.525321 0.762636 -2.813279 + 24 Co 2 6.723121 9.517772 0.759107 -2.794651 + 25 Co 2 6.712454 9.521425 0.766121 -2.808971 + 26 Co 2 6.718369 9.516960 0.764671 -2.798591 + 27 Co 2 6.704744 9.507543 0.787713 -2.802799 + 28 Co 2 6.714226 9.514282 0.771492 -2.800055 + 29 Co 2 6.703278 9.513078 0.783644 -2.809800 + 30 Co 2 6.713140 9.518154 0.768706 -2.805015 + 31 Co 2 6.707403 9.511131 0.781466 -2.803728 + 32 Co 2 6.708626 9.513955 0.777419 -2.805329 + 33 O 1 3.383993 3.379434 -0.763426 0.004559 + 34 O 1 3.384830 3.377567 -0.762397 0.007263 + 35 O 1 3.369973 3.380924 -0.750897 -0.010951 + 36 O 1 3.377565 3.397233 -0.774798 -0.019668 + 37 O 1 3.382184 3.373995 -0.756179 0.008189 + 38 O 1 3.378908 3.374996 -0.753904 0.003912 + 39 O 1 3.371298 3.386484 -0.757782 -0.015186 + 40 O 1 3.375911 3.372433 -0.748344 0.003478 + 41 O 1 3.364526 3.383206 -0.747732 -0.018680 + 42 O 1 3.384955 3.371579 -0.756534 0.013376 + 43 O 1 3.372875 3.379806 -0.752681 -0.006932 + 44 O 1 3.384851 3.370998 -0.755849 0.013853 + 45 O 1 3.378817 3.369206 -0.748023 0.009611 + 46 O 1 3.372380 3.373565 -0.745945 -0.001185 + 47 O 1 3.367044 3.386135 -0.753178 -0.019091 + 48 O 1 3.389821 3.377831 -0.767652 0.011990 + 49 Co 3 9.509969 6.729004 0.761027 2.780966 + 50 Co 3 9.506208 6.728352 0.765440 2.777855 + 51 Co 3 9.508778 6.728405 0.762817 2.780373 + 52 Co 3 9.507860 6.736293 0.755847 2.771567 + 53 Co 3 9.511778 6.735736 0.752486 2.776043 + 54 Co 3 9.513847 6.729954 0.756198 2.783893 + 55 Co 3 9.510749 6.733940 0.755311 2.776809 + 56 Co 3 9.508580 6.733266 0.758155 2.775314 + 57 Co 3 9.513514 6.736702 0.749784 2.776813 + 58 Co 3 9.512413 6.733728 0.753859 2.778685 + 59 Co 3 9.506757 6.723585 0.769659 2.783172 + 60 Co 3 9.512827 6.738440 0.748734 2.774387 + 61 Co 3 9.509438 6.728215 0.762347 2.781223 + 62 Co 3 9.510602 6.736929 0.752469 2.773672 + 63 Co 3 9.513578 6.736862 0.749560 2.776716 + 64 Co 3 9.512286 6.739765 0.747949 2.772521 + 65 O 1 3.371705 3.377786 -0.749491 -0.006080 + 66 O 1 3.385844 3.374866 -0.760711 0.010978 + 67 O 1 3.382312 3.366535 -0.748847 0.015777 + 68 O 1 3.378477 3.381433 -0.759909 -0.002956 + 69 O 1 3.381055 3.379336 -0.760391 0.001719 + 70 O 1 3.375495 3.379135 -0.754630 -0.003640 + 71 O 1 3.365869 3.390583 -0.756452 -0.024715 + 72 O 1 3.380676 3.391880 -0.772556 -0.011204 + 73 O 1 3.372365 3.392786 -0.765150 -0.020421 + 74 O 1 3.363937 3.385204 -0.749141 -0.021267 + 75 O 1 3.374372 3.389590 -0.763962 -0.015218 + 76 O 1 3.386903 3.366207 -0.753110 0.020697 + 77 O 1 3.382829 3.372447 -0.755276 0.010382 + 78 O 1 3.383635 3.373364 -0.756999 0.010272 + 79 O 1 3.376179 3.390235 -0.766413 -0.014056 + 80 O 1 3.378726 3.386729 -0.765455 -0.008004 + 81 Co 2 6.729196 9.508066 0.762738 -2.778870 + 82 Co 2 6.738826 9.508249 0.752925 -2.769423 + 83 Co 2 6.736198 9.507242 0.756559 -2.771044 + 84 Co 2 6.736170 9.514464 0.749366 -2.778294 + 85 Co 2 6.729868 9.509008 0.761125 -2.779140 + 86 Co 2 6.732472 9.513390 0.754138 -2.780919 + 87 Co 2 6.737425 9.508204 0.754371 -2.770780 + 88 Co 2 6.730001 9.514136 0.755864 -2.784135 + 89 Co 2 6.731069 9.512437 0.756494 -2.781368 + 90 Co 2 6.748456 9.514106 0.737439 -2.765650 + 91 Co 2 6.737561 9.507731 0.754708 -2.770169 + 92 Co 2 6.726403 9.506692 0.766906 -2.780289 + 93 Co 2 6.724891 9.507661 0.767449 -2.782770 + 94 Co 2 6.728239 9.508652 0.763110 -2.780413 + 95 Co 2 6.730629 9.502883 0.766488 -2.772254 + 96 Co 2 6.739846 9.514552 0.745602 -2.774706 + 97 O 1 3.387590 3.376475 -0.764065 0.011115 + 98 O 1 3.373267 3.381442 -0.754710 -0.008175 + 99 O 1 3.392563 3.368958 -0.761521 0.023605 + 100 O 1 3.383639 3.377923 -0.761561 0.005716 + 101 O 1 3.365665 3.381001 -0.746666 -0.015336 + 102 O 1 3.387329 3.374340 -0.761668 0.012989 + 103 O 1 3.371708 3.377316 -0.749024 -0.005609 + 104 O 1 3.390238 3.369281 -0.759519 0.020957 + 105 O 1 3.385221 3.370578 -0.755799 0.014643 + 106 O 1 3.386543 3.374595 -0.761138 0.011947 + 107 O 1 3.383115 3.372477 -0.755592 0.010638 + 108 O 1 3.380160 3.373024 -0.753184 0.007137 + 109 O 1 3.388632 3.377629 -0.766261 0.011003 + 110 O 1 3.373162 3.368461 -0.741623 0.004701 + 111 O 1 3.379820 3.362240 -0.742059 0.017580 + 112 O 1 3.384236 3.374708 -0.758944 0.009528 + 113 Co 3 9.519998 6.716455 0.763548 2.803543 + 114 Co 3 9.512368 6.702044 0.785588 2.810324 + 115 Co 3 9.513122 6.693892 0.792986 2.819230 + 116 Co 3 9.516909 6.712681 0.770410 2.804229 + 117 Co 3 9.505070 6.701161 0.793769 2.803909 + 118 Co 3 9.522068 6.728613 0.749319 2.793454 + 119 Co 3 9.515906 6.705106 0.778988 2.810799 + 120 Co 3 9.526870 6.725384 0.747746 2.801485 + 121 Co 3 9.521846 6.741731 0.736424 2.780115 + 122 Co 3 9.516567 6.707027 0.776406 2.809540 + 123 Co 3 9.514110 6.720417 0.765473 2.793693 + 124 Co 3 9.510646 6.709272 0.780082 2.801374 + 125 Co 3 9.504117 6.703141 0.792743 2.800976 + 126 Co 3 9.517422 6.714549 0.768029 2.802873 + 127 Co 3 9.508252 6.715877 0.775871 2.792375 + 128 Co 3 9.516733 6.719710 0.763557 2.797022 + 129 O 1 3.303215 3.247932 -0.551147 0.055283 + 130 O 1 3.297514 3.219818 -0.517332 0.077696 + 131 O 1 3.284810 3.203640 -0.488450 0.081170 + 132 O 1 3.289689 3.218594 -0.508283 0.071095 + 133 O 1 3.291655 3.213820 -0.505476 0.077835 + 134 O 1 3.281189 3.195330 -0.476519 0.085860 + 135 O 1 3.320032 3.267961 -0.587993 0.052071 + 136 O 1 3.285048 3.204371 -0.489419 0.080677 + 137 O 1 3.303246 3.212277 -0.515523 0.090969 + 138 O 1 3.294694 3.213612 -0.508306 0.081082 + 139 O 1 3.273849 3.197632 -0.471481 0.076217 + 140 O 1 3.281197 3.204200 -0.485398 0.076997 + 141 O 1 3.290081 3.227230 -0.517311 0.062850 + 142 O 1 3.307990 3.240713 -0.548702 0.067277 + 143 O 1 3.310323 3.235118 -0.545441 0.075205 + 144 O 1 3.294740 3.220025 -0.514765 0.074715 + 145 H 4 0.421186 0.426201 0.152613 -0.005016 + 146 H 4 0.442760 0.448415 0.108825 -0.005656 + 147 H 4 0.423778 0.428387 0.147835 -0.004610 + 148 H 4 0.431889 0.440388 0.127723 -0.008499 + 149 H 4 0.439257 0.447905 0.112838 -0.008647 + 150 H 4 0.435317 0.438820 0.125862 -0.003503 + 151 H 4 0.425589 0.430954 0.143457 -0.005365 + 152 H 4 0.428907 0.432607 0.138485 -0.003700 + 153 H 4 0.432238 0.437188 0.130574 -0.004950 + 154 H 4 0.425722 0.432475 0.141804 -0.006753 + 155 H 4 0.434647 0.443199 0.122154 -0.008553 + 156 H 4 0.440737 0.448304 0.110959 -0.007568 + 157 H 4 0.417779 0.428939 0.153282 -0.011160 + 158 H 4 0.422517 0.429740 0.147743 -0.007223 + 159 H 4 0.426653 0.436227 0.137121 -0.009574 + 160 H 4 0.438266 0.445705 0.116029 -0.007438 + 161 H 4 0.435949 0.429284 0.134767 0.006666 + 162 H 4 0.436110 0.431645 0.132245 0.004465 + 163 H 4 0.444657 0.440789 0.114555 0.003868 + 164 H 4 0.435750 0.428406 0.135844 0.007344 + 165 H 4 0.437674 0.434632 0.127694 0.003042 + 166 H 4 0.434502 0.431553 0.133945 0.002949 + 167 H 4 0.437959 0.435634 0.126406 0.002325 + 168 H 4 0.432229 0.424826 0.142945 0.007403 + 169 H 4 0.438533 0.432278 0.129190 0.006255 + 170 H 4 0.430602 0.423180 0.146218 0.007422 + 171 H 4 0.436346 0.430809 0.132845 0.005537 + 172 H 4 0.439616 0.436108 0.124276 0.003508 + 173 H 4 0.441647 0.435853 0.122500 0.005794 + 174 H 4 0.437182 0.430001 0.132817 0.007180 + 175 H 4 0.436407 0.426369 0.137223 0.010038 + 176 H 4 0.450733 0.444423 0.104844 0.006310 + 177 O 1 3.178102 3.175000 -0.353102 0.003103 + 178 H 4 0.412214 0.412163 0.175623 0.000051 + 179 H 4 0.419675 0.417061 0.163264 0.002614 + 180 O 1 3.144418 3.144578 -0.288997 -0.000160 + 181 H 4 0.413455 0.413549 0.172996 -0.000095 + 182 H 4 0.430861 0.430937 0.138202 -0.000076 + 183 O 1 3.148931 3.146187 -0.295118 0.002744 + 184 H 4 0.431278 0.429469 0.139253 0.001809 + 185 H 4 0.430190 0.430241 0.139569 -0.000051 + 186 O 1 3.153586 3.153257 -0.306843 0.000329 + 187 H 4 0.432779 0.432479 0.134742 0.000300 + 188 H 4 0.421647 0.421591 0.156762 0.000056 + 189 O 1 3.164231 3.164231 -0.328462 0.000000 + 190 H 4 0.435785 0.435785 0.128429 -0.000000 + 191 H 4 0.435342 0.435342 0.129316 -0.000000 + 192 O 1 3.142746 3.142746 -0.285492 -0.000000 + 193 H 4 0.418744 0.418744 0.162511 0.000000 + 194 H 4 0.425859 0.425859 0.148282 0.000000 + 195 O 1 3.145787 3.145787 -0.291573 -0.000000 + 196 H 4 0.422098 0.422098 0.155804 -0.000000 + 197 H 4 0.428311 0.428311 0.143378 0.000000 + 198 O 1 3.142980 3.142586 -0.285567 0.000394 + 199 H 4 0.425730 0.425586 0.148684 0.000145 + 200 H 4 0.429470 0.429249 0.141281 0.000221 + 201 O 1 3.166193 3.166196 -0.332388 -0.000003 + 202 H 4 0.415140 0.415140 0.169720 -0.000001 + 203 H 4 0.429891 0.429891 0.140218 -0.000001 + 204 O 1 3.145518 3.144884 -0.290402 0.000634 + 205 H 4 0.430781 0.430682 0.138537 0.000099 + 206 H 4 0.422370 0.422276 0.155354 0.000094 + 207 O 1 3.175797 3.175797 -0.351594 -0.000000 + 208 H 4 0.418486 0.418487 0.163027 -0.000000 + 209 H 4 0.410546 0.410546 0.178908 -0.000000 + 210 O 1 3.181175 3.181175 -0.362351 -0.000000 + 211 H 4 0.410536 0.410536 0.178929 -0.000000 + 212 H 4 0.407315 0.407315 0.185369 0.000000 + 213 O 1 3.144802 3.146350 -0.291152 -0.001548 + 214 H 4 0.421358 0.422477 0.156164 -0.001119 + 215 H 4 0.433554 0.433593 0.132852 -0.000039 + 216 O 1 3.136251 3.136251 -0.272501 -0.000000 + 217 H 4 0.422381 0.422381 0.155239 -0.000000 + 218 H 4 0.420466 0.420466 0.159068 0.000000 + 219 O 1 3.221235 3.218737 -0.439972 0.002497 + 220 H 4 0.425674 0.425484 0.148841 0.000190 + 221 H 4 0.404898 0.402884 0.192218 0.002014 + 222 O 1 3.139189 3.139189 -0.278379 -0.000000 + 223 H 4 0.428119 0.428120 0.143761 -0.000000 + 224 H 4 0.432484 0.432484 0.135032 -0.000000 + 225 O 1 3.162856 3.162856 -0.325712 -0.000000 + 226 H 4 0.414603 0.414603 0.170794 -0.000000 + 227 H 4 0.423270 0.423270 0.153460 0.000000 + 228 O 1 3.155945 3.155940 -0.311885 0.000004 + 229 H 4 0.419126 0.419121 0.161753 0.000004 + 230 H 4 0.417875 0.417873 0.164251 0.000002 + 231 O 1 3.164079 3.164082 -0.328161 -0.000003 + 232 H 4 0.418766 0.418762 0.162473 0.000004 + 233 H 4 0.422586 0.422587 0.154827 -0.000001 + 234 O 1 3.159027 3.159027 -0.318054 -0.000000 + 235 H 4 0.427826 0.427826 0.144348 0.000000 + 236 H 4 0.421714 0.421714 0.156572 0.000000 + 237 O 1 3.185336 3.185252 -0.370588 0.000084 + 238 H 4 0.433325 0.433319 0.133356 0.000006 + 239 H 4 0.413347 0.413221 0.173432 0.000126 + 240 O 1 3.168781 3.168879 -0.337660 -0.000098 + 241 H 4 0.425205 0.425289 0.149506 -0.000084 + 242 H 4 0.423136 0.423158 0.153705 -0.000022 + 243 O 1 3.157809 3.155510 -0.313319 0.002299 + 244 H 4 0.413789 0.411491 0.174719 0.002298 + 245 H 4 0.424092 0.424020 0.151888 0.000072 + 246 O 1 3.147623 3.147623 -0.295247 -0.000000 + 247 H 4 0.406413 0.406413 0.187174 0.000000 + 248 H 4 0.442373 0.442374 0.115253 -0.000000 + 249 O 1 3.100043 3.100043 -0.200085 -0.000000 + 250 H 4 0.442304 0.442304 0.115391 0.000000 + 251 H 4 0.424911 0.424911 0.150177 -0.000000 + 252 O 1 3.156510 3.156510 -0.313019 -0.000000 + 253 H 4 0.409178 0.409178 0.181643 -0.000000 + 254 H 4 0.408091 0.408091 0.183818 0.000000 + 255 O 1 3.154986 3.154986 -0.309972 -0.000000 + 256 H 4 0.422549 0.422549 0.154901 0.000000 + 257 H 4 0.425512 0.425512 0.148975 0.000000 + 258 O 1 3.128715 3.128715 -0.257430 0.000000 + 259 H 4 0.440597 0.440597 0.118807 -0.000000 + 260 H 4 0.412517 0.412517 0.174966 -0.000000 + 261 O 1 3.150543 3.150543 -0.301086 0.000000 + 262 H 4 0.421131 0.421131 0.157738 0.000000 + 263 H 4 0.414453 0.414453 0.171095 -0.000000 + 264 O 1 3.157556 3.157556 -0.315113 -0.000000 + 265 H 4 0.439852 0.439852 0.120296 -0.000000 + 266 H 4 0.425688 0.425688 0.148624 0.000000 + 267 O 1 3.149357 3.149358 -0.298715 -0.000001 + 268 H 4 0.424134 0.424135 0.151731 -0.000000 + 269 H 4 0.424564 0.424564 0.150871 -0.000000 + 270 O 1 3.127997 3.127997 -0.255994 -0.000000 + 271 H 4 0.414212 0.414212 0.171575 0.000000 + 272 H 4 0.415892 0.415892 0.168216 -0.000000 + 273 O 1 3.115297 3.115297 -0.230595 -0.000000 + 274 H 4 0.437166 0.437166 0.125668 0.000000 + 275 H 4 0.438462 0.438462 0.123075 0.000000 + 276 O 1 3.168451 3.168414 -0.336865 0.000037 + 277 H 4 0.415034 0.414967 0.169998 0.000067 + 278 H 4 0.423640 0.423638 0.152722 0.000002 + 279 O 1 3.148785 3.148785 -0.297570 -0.000000 + 280 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0.00673825 0.01128472 0.00904447 + 526 4 H -0.01593686 -0.00393968 -0.00733855 + 527 4 H 0.00319343 -0.00835669 -0.00103908 + 528 1 O -0.00534830 -0.00006211 -0.00011709 + 529 4 H -0.00267920 0.00009888 0.00085971 + 530 4 H 0.00119022 0.00082652 -0.00261750 + 531 1 O -0.03074181 0.03615610 0.01511781 + 532 4 H -0.00512298 -0.00046009 0.00164832 + 533 4 H 0.03624162 -0.02972059 -0.02226623 + SUM OF ATOMIC FORCES -0.00455351 -0.00090848 -0.00185583 0.00500040 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 27 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 441.80 420.99 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607137537E+05 -0.126606633949E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00438492 -12577.8849386107 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12598.1388177925 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00259819 -12636.7983408119 -5.89E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.26E+00 3.7 -12649.2054815771 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.26E+00 7.3 0.00247337 -12650.0631080393 -1.33E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.17E+00 3.8 -12655.1755824072 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.17E+00 7.3 0.00146133 -12657.2841608144 -7.22E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.13E+00 3.8 -12658.9967814978 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.13E+00 7.3 0.00092273 -12659.2450413078 -1.96E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.10E+00 3.8 -12659.8046200841 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.10E+00 7.3 0.00070179 -12659.8425574284 -5.98E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.89E-01 3.8 -12660.1514410521 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.89E-01 7.3 0.00042394 -12660.1556462967 -3.13E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.21E+00 3.8 -12660.3382004387 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.21E+00 7.3 0.00034795 -12660.4331084923 -2.77E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.14E+00 3.7 -12660.5154198222 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.14E+00 7.3 0.00033493 -12660.5506397862 -1.18E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.95E-01 3.8 -12660.6106206326 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.95E-01 7.3 0.00019576 -12660.6260661109 -7.54E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.15E+00 3.8 -12660.6612842941 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.15E+00 7.3 0.00013607 -12660.6663783185 -4.03E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.13E+00 3.8 -12660.6840248654 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.13E+00 7.3 0.00013291 -12660.6841693811 -1.78E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.11E+00 3.8 -12660.6981275787 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.11E+00 7.3 0.00009752 -12660.6985864962 -1.44E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.16E+00 3.8 -12660.7085467826 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.16E+00 7.3 0.00007308 -12660.7094137692 -1.08E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.14E+00 3.7 -12660.7144806182 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.14E+00 7.3 0.00006939 -12660.7146182702 -5.20E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.10E+00 3.7 -12660.7178868181 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.10E+00 7.3 0.00004741 -12660.7182195612 -3.60E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.15E+00 3.8 -12660.7203979633 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.15E+00 7.3 0.00003396 -12660.7206064684 -2.39E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.14E+00 3.8 -12660.7217923101 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.14E+00 7.3 0.00003200 -12660.7217933860 -1.19E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.10E+00 3.8 -12660.7223807633 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.10E+00 7.3 0.00002287 -12660.7225237086 -7.30E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.16E+00 3.7 -12660.7230423934 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.16E+00 7.3 0.00001748 -12660.7231359233 -6.12E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.15E+00 3.8 -12660.7234571599 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.15E+00 7.3 0.00001650 -12660.7234605118 -3.25E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.10E+00 3.8 -12660.7236086631 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.10E+00 7.3 0.00001191 -12660.7236548770 -1.94E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.15E+00 3.8 -12660.7237918126 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.15E+00 7.3 0.00000904 -12660.7238111813 -1.56E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.15E+00 3.8 -12660.7239005378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.15E+00 7.3 0.00000857 -12660.7239005421 -8.94E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.10E+00 3.7 -12660.7239405558 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.10E+00 7.3 0.00000642 -12660.7239540574 -5.35E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.16E+00 3.7 -12660.7239943964 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000424284771 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.07630583380433 + Hartree energy: 5809.45373091490637 + Exchange-correlation energy: -1762.18449204920830 + Dispersion energy: -1.38589132541527 + + DFT+U energy: -0.60450637059927 + + Total energy: -12660.72399439635956 + + outer SCF iter = 1 RMS gradient = 0.64E-05 energy = -12660.7239943964 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.4 0.00000577 -12660.7239998255 -4.58E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.85E-01 3.6 -12660.7240199767 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.85E-01 7.1 0.00000593 -12660.7240200449 -2.02E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.82E-01 3.6 -12660.7240407153 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.82E-01 7.0 0.00000536 -12660.7240407361 -2.07E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.84E-01 3.6 -12660.7240580757 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.84E-01 7.1 0.00000451 -12660.7240580865 -1.74E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.67E-01 3.6 -12660.7240671472 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.67E-01 7.1 0.00000326 -12660.7240678218 -9.74E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.65E-01 3.6 -12660.7240727692 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.65E-01 7.1 0.00000224 -12660.7240727717 -4.95E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.69E-01 3.6 -12660.7240752319 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.69E-01 7.1 0.00000176 -12660.7240752384 -2.47E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.72E-01 3.6 -12660.7240768351 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.72E-01 7.1 0.00000150 -12660.7240768381 -1.60E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.82E-01 3.6 -12660.7240781347 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.82E-01 7.1 0.00000126 -12660.7240781527 -1.31E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.62E-01 3.6 -12660.7240787854 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.62E-01 7.1 0.00000085 -12660.7240788562 -7.04E-07 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000424284771 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.10168760075976 + Hartree energy: 5809.43190674779544 + Exchange-correlation energy: -1762.18839499946853 + Dispersion energy: -1.38589132541527 + + DFT+U energy: -0.60424548002172 + + Total energy: -12660.72407885619759 + + outer SCF iter = 2 RMS gradient = 0.85E-06 energy = -12660.7240788562 + outer SCF loop converged in 2 iterations or 69 steps + + + Integrated absolute spin density : 180.1594817307 + Ideal and single determinant S**2 : 0.000000 94.577005 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.229108 3.304722 -0.533830 -0.075613 + 2 O 1 3.207871 3.289854 -0.497725 -0.081983 + 3 O 1 3.209198 3.283768 -0.492965 -0.074570 + 4 O 1 3.237760 3.301285 -0.539045 -0.063526 + 5 O 1 3.231970 3.298547 -0.530517 -0.066577 + 6 O 1 3.197509 3.286979 -0.484487 -0.089470 + 7 O 1 3.218710 3.299909 -0.518619 -0.081198 + 8 O 1 3.229913 3.307760 -0.537673 -0.077848 + 9 O 1 3.220737 3.296207 -0.516943 -0.075470 + 10 O 1 3.216014 3.298544 -0.514559 -0.082530 + 11 O 1 3.230037 3.306867 -0.536904 -0.076830 + 12 O 1 3.222004 3.297070 -0.519075 -0.075066 + 13 O 1 3.189671 3.259117 -0.448788 -0.069447 + 14 O 1 3.215938 3.296824 -0.512762 -0.080886 + 15 O 1 3.234809 3.297359 -0.532168 -0.062550 + 16 O 1 3.245923 3.312672 -0.558595 -0.066748 + 17 Co 2 6.705374 9.509330 0.785295 -2.803956 + 18 Co 2 6.720407 9.513805 0.765788 -2.793397 + 19 Co 2 6.727220 9.519585 0.753194 -2.792365 + 20 Co 2 6.716160 9.518340 0.765499 -2.802180 + 21 Co 2 6.720577 9.517085 0.762337 -2.796508 + 22 Co 2 6.688226 9.502921 0.808853 -2.814695 + 23 Co 2 6.721669 9.525123 0.753207 -2.803454 + 24 Co 2 6.700949 9.507537 0.791514 -2.806588 + 25 Co 2 6.724586 9.535177 0.740237 -2.810591 + 26 Co 2 6.717877 9.513135 0.768988 -2.795258 + 27 Co 2 6.683932 9.495286 0.820781 -2.811354 + 28 Co 2 6.697682 9.507090 0.795228 -2.809408 + 29 Co 2 6.704092 9.507953 0.787955 -2.803861 + 30 Co 2 6.707287 9.513738 0.778975 -2.806451 + 31 Co 2 6.707200 9.511079 0.781721 -2.803880 + 32 Co 2 6.688085 9.498465 0.813451 -2.810380 + 33 O 1 3.386684 3.382626 -0.769310 0.004058 + 34 O 1 3.386112 3.380907 -0.767020 0.005205 + 35 O 1 3.381169 3.393238 -0.774407 -0.012068 + 36 O 1 3.380138 3.379589 -0.759727 0.000549 + 37 O 1 3.372058 3.379867 -0.751926 -0.007809 + 38 O 1 3.383177 3.385679 -0.768856 -0.002502 + 39 O 1 3.387015 3.373084 -0.760098 0.013931 + 40 O 1 3.371706 3.377114 -0.748820 -0.005408 + 41 O 1 3.364766 3.382958 -0.747724 -0.018192 + 42 O 1 3.384730 3.388136 -0.772866 -0.003405 + 43 O 1 3.375191 3.391285 -0.766476 -0.016094 + 44 O 1 3.382234 3.384053 -0.766287 -0.001819 + 45 O 1 3.380343 3.373241 -0.753584 0.007101 + 46 O 1 3.392410 3.359676 -0.752087 0.032734 + 47 O 1 3.373660 3.387881 -0.761541 -0.014220 + 48 O 1 3.381504 3.385322 -0.766826 -0.003818 + 49 Co 3 9.511256 6.729090 0.759654 2.782166 + 50 Co 3 9.506892 6.733301 0.759807 2.773592 + 51 Co 3 9.520039 6.743412 0.736549 2.776627 + 52 Co 3 9.513761 6.738490 0.747750 2.775271 + 53 Co 3 9.509071 6.735762 0.755167 2.773309 + 54 Co 3 9.507168 6.729234 0.763598 2.777934 + 55 Co 3 9.507056 6.725193 0.767751 2.781863 + 56 Co 3 9.508821 6.735658 0.755521 2.773164 + 57 Co 3 9.506868 6.729533 0.763599 2.777335 + 58 Co 3 9.507415 6.720732 0.771852 2.786683 + 59 Co 3 9.512704 6.735197 0.752098 2.777507 + 60 Co 3 9.508941 6.722561 0.768498 2.786380 + 61 Co 3 9.511567 6.732458 0.755975 2.779110 + 62 Co 3 9.508938 6.726994 0.764068 2.781944 + 63 Co 3 9.508476 6.726083 0.765442 2.782393 + 64 Co 3 9.510945 6.732458 0.756596 2.778487 + 65 O 1 3.373696 3.385486 -0.759182 -0.011790 + 66 O 1 3.389532 3.363029 -0.752561 0.026503 + 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-0.00315714 0.00226387 -0.00364021 + 369 1 O 0.00251461 0.01600190 0.03573701 + 370 4 H 0.00069142 -0.00188022 -0.02137263 + 371 4 H -0.00358328 -0.01145109 -0.01200232 + 372 1 O -0.01022299 -0.00872179 -0.00030156 + 373 4 H -0.00109196 0.00004321 0.00743736 + 374 4 H 0.02108309 0.00559013 -0.00636731 + 375 1 O -0.00120427 -0.00726710 0.00599504 + 376 4 H 0.00426516 0.00382458 -0.01136278 + 377 4 H 0.00615905 0.01191182 -0.00515795 + 378 1 O -0.02216634 0.01726048 -0.03785635 + 379 4 H 0.01631976 -0.02758668 0.03557167 + 380 4 H 0.01942266 0.00382955 0.00070211 + 381 1 O 0.00639213 0.00110080 -0.00019116 + 382 4 H -0.00388623 -0.00086380 0.00074899 + 383 4 H -0.00489983 -0.00293656 0.00977426 + 384 1 O 0.00132103 -0.02021637 0.00138598 + 385 4 H 0.00125802 0.01483963 0.01636949 + 386 4 H 0.00573446 0.00641128 -0.01133567 + 387 1 O -0.00814809 -0.01134015 0.00318080 + 388 4 H 0.00543296 -0.00037308 0.00045797 + 389 4 H 0.00126348 0.01248048 -0.00619544 + 390 1 O -0.02094465 0.01242592 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4 H 0.00358190 -0.00095544 0.01880415 + 414 1 O 0.01895464 0.02560797 -0.00171775 + 415 4 H -0.00089067 -0.00381712 -0.00488798 + 416 4 H -0.02452161 -0.03379318 -0.00212439 + 417 1 O -0.00009608 0.02019939 0.00686955 + 418 4 H -0.00235383 -0.00887141 0.00308059 + 419 4 H 0.00588466 -0.01124493 -0.01237514 + 420 1 O 0.00407222 -0.02696131 -0.02466594 + 421 4 H 0.00209759 0.00683108 0.00214869 + 422 4 H -0.00436497 0.01537825 0.02078660 + 423 1 O 0.00618301 -0.00010758 0.01000648 + 424 4 H 0.00265318 -0.00464539 0.00056560 + 425 4 H -0.00780065 -0.00099720 -0.00714246 + 426 1 O 0.01475412 -0.00114229 -0.00904370 + 427 4 H -0.00583626 -0.00226884 0.00512364 + 428 4 H -0.00546012 0.00014406 0.00572543 + 429 1 O 0.01278883 -0.02188358 0.00471445 + 430 4 H -0.01731429 0.00277361 -0.01329752 + 431 4 H 0.00017959 0.02546358 0.00447845 + 432 1 O 0.01137666 -0.00496917 -0.03895978 + 433 4 H -0.00738952 0.00332737 0.01334716 + 434 4 H -0.00838346 0.00318173 0.02399365 + 435 1 O -0.00491666 0.01301610 0.00289970 + 436 4 H -0.00609265 -0.00756600 0.00908139 + 437 4 H 0.01252015 0.00739249 -0.01405758 + 438 1 O 0.00713199 -0.00333779 0.01624072 + 439 4 H -0.01261840 -0.00628216 -0.01222886 + 440 4 H 0.00897882 -0.00940910 0.00783390 + 441 1 O -0.00266554 0.04652834 -0.00559029 + 442 4 H 0.00479916 -0.02105336 0.02019027 + 443 4 H -0.00569441 -0.01964351 -0.00288969 + 444 1 O -0.00381138 -0.00835996 0.00333434 + 445 4 H 0.00571256 -0.00868495 -0.00877498 + 446 4 H 0.00283623 0.00778011 0.00868946 + 447 1 O -0.00201921 -0.00171742 0.00753227 + 448 4 H -0.00441419 0.00246561 -0.01033364 + 449 4 H 0.00076464 -0.00590923 0.01209284 + 450 1 O 0.00799208 0.01786946 -0.04096506 + 451 4 H -0.00869307 -0.00547276 0.03708213 + 452 4 H 0.00641078 -0.00381699 0.00092670 + 453 1 O -0.00820158 -0.01105815 0.01014551 + 454 4 H -0.00249465 0.01823213 -0.00195400 + 455 4 H 0.00704310 0.00546314 -0.00526953 + 456 1 O 0.02031322 0.02126229 -0.02221379 + 457 4 H -0.00235091 -0.03231768 0.00993798 + 458 4 H -0.01453360 0.01562306 0.00583684 + 459 1 O -0.00452090 0.00184681 -0.00834019 + 460 4 H 0.01086851 -0.00047139 -0.00446531 + 461 4 H -0.00523023 -0.00540092 0.00397897 + 462 1 O -0.01424518 0.03566791 0.01677967 + 463 4 H -0.00613688 -0.02608463 -0.00795388 + 464 4 H 0.01084094 -0.00134973 -0.01718283 + 465 1 O 0.00893226 0.00952757 -0.02395861 + 466 4 H -0.00986534 -0.01075667 -0.00131623 + 467 4 H -0.00476845 0.00397259 0.02447812 + 468 1 O 0.04159376 0.00362692 0.01398491 + 469 4 H -0.03206524 0.01313556 -0.02678530 + 470 4 H -0.01965208 -0.01159793 0.02449578 + 471 1 O -0.00406707 0.01396127 -0.00289799 + 472 4 H -0.00143798 -0.00743368 0.00736826 + 473 4 H 0.01252638 -0.01107598 0.00304503 + 474 1 O -0.01156202 -0.02317384 0.00929624 + 475 4 H -0.00599915 0.00341318 0.01190780 + 476 4 H 0.00599582 0.01470483 -0.01630981 + 477 1 O 0.01533328 -0.00552013 -0.00992280 + 478 4 H -0.00446290 0.01110295 0.00213982 + 479 4 H -0.01448007 -0.00294486 -0.00156452 + 480 1 O -0.00908318 0.01139871 0.01211328 + 481 4 H -0.01859092 0.00667669 0.00955357 + 482 4 H 0.02814823 -0.02802366 -0.02139831 + 483 1 O 0.00283327 0.04210139 -0.00739842 + 484 4 H 0.00083162 -0.03205722 0.01131377 + 485 4 H -0.00082841 -0.01038818 -0.00812174 + 486 1 O -0.00810985 0.00141277 0.01055350 + 487 4 H 0.00529753 -0.01021565 0.00594588 + 488 4 H -0.00492211 0.00272005 -0.01233847 + 489 1 O -0.02823531 0.00802409 -0.01314122 + 490 4 H 0.00841002 -0.01189132 -0.00455583 + 491 4 H 0.00617968 0.00551489 0.01028622 + 492 1 O 0.03005446 -0.01150180 0.02139341 + 493 4 H -0.00129385 0.00831291 -0.00706694 + 494 4 H -0.02633930 0.00317849 -0.00295304 + 495 1 O 0.01262580 0.01947353 0.00929377 + 496 4 H -0.00187911 -0.00769919 -0.00140810 + 497 4 H -0.00032666 -0.00546883 -0.01021118 + 498 1 O 0.00981769 -0.00325659 -0.01836621 + 499 4 H 0.00167888 -0.00049619 -0.00092004 + 500 4 H 0.00238197 0.00281301 0.00911527 + 501 1 O -0.00820981 -0.03047690 0.00815281 + 502 4 H 0.00497311 0.00744815 -0.00267393 + 503 4 H 0.00322406 0.01127026 -0.00351203 + 504 1 O 0.01536074 0.01473099 0.02829359 + 505 4 H -0.02085728 -0.00228179 -0.01957100 + 506 4 H 0.00411724 -0.01428141 -0.00628763 + 507 1 O 0.00790912 -0.02632226 0.01730294 + 508 4 H -0.01548151 0.01959058 -0.01576412 + 509 4 H 0.00130273 -0.00528243 0.00242387 + 510 1 O 0.00527344 -0.00368000 0.00582429 + 511 4 H 0.00093676 0.00215812 -0.00375574 + 512 4 H -0.00804503 -0.00169235 0.00200761 + 513 1 O 0.00869683 -0.01527435 0.02667287 + 514 4 H -0.00786212 -0.00585035 -0.01052648 + 515 4 H 0.00222130 0.01909353 -0.01670149 + 516 1 O -0.00250653 -0.00756316 0.01075099 + 517 4 H -0.00310497 -0.00815327 -0.01697581 + 518 4 H 0.00650005 0.01767987 0.00470182 + 519 1 O -0.00859006 -0.00192257 0.00016213 + 520 4 H 0.01065463 -0.00140284 0.00773504 + 521 4 H -0.00241531 0.00245052 0.00179424 + 522 1 O 0.00295124 -0.01036177 -0.03725069 + 523 4 H 0.00167368 0.01120535 0.01844178 + 524 4 H -0.00285530 0.00113315 0.01332063 + 525 1 O -0.01098549 -0.01913474 0.03159975 + 526 4 H 0.01816746 -0.00682981 -0.00437855 + 527 4 H -0.00765761 0.02529270 -0.02547161 + 528 1 O -0.00779434 -0.00933440 -0.00212442 + 529 4 H 0.01090374 0.00915905 -0.02220789 + 530 4 H -0.00396591 0.00386899 0.02339574 + 531 1 O 0.00614255 -0.00698550 -0.00791066 + 532 4 H -0.00476669 0.00901993 -0.00347318 + 533 4 H -0.00636142 -0.00494426 0.00685217 + SUM OF ATOMIC FORCES -0.00973964 -0.00027522 -0.00089142 0.00978422 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 28 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 397.54 420.12 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607240792E+05 -0.126606656425E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00466999 -12584.2285842877 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.9 -12606.7811106378 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00288915 -12643.7210404360 -5.95E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.15E+00 3.8 -12642.3426338697 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.15E+00 7.3 0.00227083 -12653.7928196364 -1.01E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.13E+00 3.8 -12658.2196138734 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.13E+00 7.3 0.00129298 -12658.4491815491 -4.66E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.11E+00 3.8 -12659.7682372420 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.11E+00 7.3 0.00074154 -12659.7916788478 -1.34E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.12E+00 3.8 -12660.2589878258 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.12E+00 7.4 0.00047960 -12660.2606224696 -4.69E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.11E+00 3.8 -12660.4460137481 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.11E+00 7.3 0.00034116 -12660.4466006997 -1.86E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.14E+00 3.8 -12660.5574882053 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.14E+00 7.3 0.00027399 -12660.5611116438 -1.15E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.13E+00 3.8 -12660.6284018909 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.13E+00 7.3 0.00019544 -12660.6289361849 -6.78E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.12E+00 3.8 -12660.6618413492 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.12E+00 7.3 0.00013479 -12660.6619124652 -3.30E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.14E+00 3.7 -12660.6795508402 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.14E+00 7.3 0.00010812 -12660.6798284924 -1.79E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.14E+00 3.8 -12660.6913847340 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.14E+00 7.3 0.00008178 -12660.6913848092 -1.16E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.13E+00 3.8 -12660.6973561267 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.13E+00 7.3 0.00005948 -12660.6974126700 -6.03E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.14E+00 3.8 -12660.7009776700 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.14E+00 7.3 0.00004675 -12660.7010283744 -3.62E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.13E+00 3.8 -12660.7031260947 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.13E+00 7.3 0.00003440 -12660.7031339324 -2.11E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.13E+00 3.7 -12660.7042294869 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.13E+00 7.3 0.00002633 -12660.7042311769 -1.10E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.14E+00 3.8 -12660.7049005934 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.14E+00 7.3 0.00001973 -12660.7049017655 -6.71E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.13E+00 3.7 -12660.7052588371 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.13E+00 7.3 0.00001457 -12660.7052598035 -3.58E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.14E+00 3.7 -12660.7054706738 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.14E+00 7.3 0.00001145 -12660.7054720433 -2.12E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.13E+00 3.8 -12660.7055954433 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.13E+00 7.3 0.00000847 -12660.7055958706 -1.24E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.14E+00 3.8 -12660.7056675569 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.14E+00 7.3 0.00000694 -12660.7056678000 -7.19E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.14E+00 3.8 -12660.7057158545 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.14E+00 7.3 0.00000542 -12660.7057158553 -4.81E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.13E+00 3.8 -12660.7057435080 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.13E+00 7.4 0.00000410 -12660.7057436027 -2.77E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.14E+00 3.8 -12660.7057600828 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.14E+00 7.3 0.00000322 -12660.7057601053 -1.65E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.13E+00 3.8 -12660.7057700223 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.13E+00 7.4 0.00000253 -12660.7057700284 -9.92E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.14E+00 3.7 -12660.7057762848 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000388348326 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.07783289482813 + Hartree energy: 5809.42809757095529 + Exchange-correlation energy: -1762.14386285461364 + Dispersion energy: -1.38260799451344 + + DFT+U energy: -0.60609414228384 + + Total energy: -12660.70577628483807 + + outer SCF iter = 1 RMS gradient = 0.25E-05 energy = -12660.7057762848 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.3 0.00000257 -12660.7057762890 -6.26E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.49E-01 3.6 -12660.7057776440 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.49E-01 7.0 0.00000188 -12660.7057785931 -2.30E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.98E-01 3.6 -12660.7057804471 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.98E-01 7.0 0.00000186 -12660.7057810819 -2.49E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.92E-01 3.6 -12660.7057833469 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.92E-01 7.0 0.00000171 -12660.7057833573 -2.28E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.69E-01 3.6 -12660.7057846198 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.69E-01 7.0 0.00000121 -12660.7057847885 -1.43E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.70E-01 3.6 -12660.7057855208 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.70E-01 7.0 0.00000086 -12660.7057855210 -7.32E-07 + + *** SCF run converged in 11 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000388348326 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.06677872965338 + Hartree energy: 5809.43776078791598 + Exchange-correlation energy: -1762.14233678706114 + Dispersion energy: -1.38260799451344 + + DFT+U energy: -0.60623849780258 + + Total energy: -12660.70578552101870 + + outer SCF iter = 2 RMS gradient = 0.86E-06 energy = -12660.7057855210 + outer SCF loop converged in 2 iterations or 61 steps + + + Integrated absolute spin density : 180.0916841237 + Ideal and single determinant S**2 : 0.000000 94.555019 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.219232 3.297179 -0.516411 -0.077947 + 2 O 1 3.230024 3.321552 -0.551576 -0.091529 + 3 O 1 3.237637 3.299726 -0.537363 -0.062089 + 4 O 1 3.211373 3.283990 -0.495363 -0.072616 + 5 O 1 3.220651 3.295460 -0.516112 -0.074809 + 6 O 1 3.211159 3.293194 -0.504354 -0.082035 + 7 O 1 3.207344 3.297898 -0.505242 -0.090554 + 8 O 1 3.195503 3.290152 -0.485654 -0.094649 + 9 O 1 3.244918 3.301166 -0.546084 -0.056247 + 10 O 1 3.201740 3.289040 -0.490780 -0.087299 + 11 O 1 3.212549 3.299609 -0.512157 -0.087060 + 12 O 1 3.247310 3.314666 -0.561976 -0.067355 + 13 O 1 3.229073 3.293544 -0.522617 -0.064471 + 14 O 1 3.227288 3.286929 -0.514217 -0.059641 + 15 O 1 3.209795 3.279576 -0.489371 -0.069781 + 16 O 1 3.213977 3.289509 -0.503486 -0.075531 + 17 Co 2 6.709536 9.511898 0.778566 -2.802362 + 18 Co 2 6.709883 9.513966 0.776150 -2.804083 + 19 Co 2 6.699314 9.508670 0.792016 -2.809355 + 20 Co 2 6.716032 9.514489 0.769479 -2.798458 + 21 Co 2 6.700154 9.508681 0.791164 -2.808527 + 22 Co 2 6.716756 9.518724 0.764520 -2.801968 + 23 Co 2 6.700392 9.517611 0.781997 -2.817219 + 24 Co 2 6.715163 9.515616 0.769221 -2.800454 + 25 Co 2 6.714562 9.524021 0.761417 -2.809459 + 26 Co 2 6.705729 9.514124 0.780146 -2.808395 + 27 Co 2 6.712116 9.517644 0.770240 -2.805528 + 28 Co 2 6.703118 9.506459 0.790423 -2.803342 + 29 Co 2 6.705376 9.512208 0.782417 -2.806832 + 30 Co 2 6.713283 9.517959 0.768759 -2.804676 + 31 Co 2 6.684620 9.500973 0.814407 -2.816353 + 32 Co 2 6.714625 9.511761 0.773614 -2.797136 + 33 O 1 3.376655 3.381315 -0.757970 -0.004659 + 34 O 1 3.370084 3.389621 -0.759705 -0.019537 + 35 O 1 3.391436 3.379998 -0.771434 0.011438 + 36 O 1 3.384025 3.376622 -0.760647 0.007404 + 37 O 1 3.384226 3.363704 -0.747930 0.020522 + 38 O 1 3.382100 3.385231 -0.767331 -0.003130 + 39 O 1 3.384499 3.360345 -0.744844 0.024155 + 40 O 1 3.379401 3.376121 -0.755522 0.003280 + 41 O 1 3.376929 3.381413 -0.758342 -0.004484 + 42 O 1 3.388167 3.383773 -0.771941 0.004394 + 43 O 1 3.370527 3.395468 -0.765995 -0.024940 + 44 O 1 3.369842 3.384450 -0.754293 -0.014608 + 45 O 1 3.389105 3.359690 -0.748795 0.029414 + 46 O 1 3.393258 3.369605 -0.762863 0.023653 + 47 O 1 3.380647 3.391554 -0.772201 -0.010908 + 48 O 1 3.392410 3.369037 -0.761447 0.023373 + 49 Co 3 9.515459 6.738859 0.745682 2.776600 + 50 Co 3 9.513339 6.744415 0.742245 2.768924 + 51 Co 3 9.517494 6.740843 0.741663 2.776651 + 52 Co 3 9.507729 6.734239 0.758032 2.773491 + 53 Co 3 9.508753 6.726481 0.764766 2.782272 + 54 Co 3 9.510894 6.730543 0.758563 2.780350 + 55 Co 3 9.510790 6.731311 0.757898 2.779479 + 56 Co 3 9.504974 6.732716 0.762310 2.772258 + 57 Co 3 9.502978 6.729752 0.767269 2.773226 + 58 Co 3 9.511483 6.733827 0.754690 2.777657 + 59 Co 3 9.512143 6.743329 0.744528 2.768814 + 60 Co 3 9.504085 6.722161 0.773754 2.781924 + 61 Co 3 9.503637 6.726912 0.769452 2.776725 + 62 Co 3 9.516449 6.741458 0.742094 2.774991 + 63 Co 3 9.507584 6.730597 0.761819 2.776987 + 64 Co 3 9.512154 6.738677 0.749169 2.773476 + 65 O 1 3.377306 3.373091 -0.750397 0.004215 + 66 O 1 3.386064 3.364525 -0.750589 0.021540 + 67 O 1 3.382472 3.384222 -0.766694 -0.001750 + 68 O 1 3.371609 3.383046 -0.754655 -0.011437 + 69 O 1 3.374895 3.380238 -0.755134 -0.005343 + 70 O 1 3.369212 3.394671 -0.763884 -0.025459 + 71 O 1 3.381576 3.384338 -0.765914 -0.002762 + 72 O 1 3.372468 3.389427 -0.761895 -0.016959 + 73 O 1 3.376146 3.386790 -0.762935 -0.010644 + 74 O 1 3.374561 3.386371 -0.760931 -0.011810 + 75 O 1 3.384472 3.372235 -0.756707 0.012236 + 76 O 1 3.392709 3.350881 -0.743590 0.041828 + 77 O 1 3.370800 3.385269 -0.756068 -0.014469 + 78 O 1 3.370487 3.386672 -0.757160 -0.016185 + 79 O 1 3.372658 3.379054 -0.751712 -0.006395 + 80 O 1 3.378475 3.379843 -0.758318 -0.001367 + 81 Co 2 6.735456 9.510228 0.754316 -2.774771 + 82 Co 2 6.727314 9.510270 0.762416 -2.782955 + 83 Co 2 6.725202 9.497754 0.777044 -2.772553 + 84 Co 2 6.737917 9.518883 0.743200 -2.780967 + 85 Co 2 6.730357 9.507507 0.762137 -2.777150 + 86 Co 2 6.737982 9.510437 0.751581 -2.772455 + 87 Co 2 6.740643 9.512634 0.746724 -2.771991 + 88 Co 2 6.737835 9.517052 0.745112 -2.779217 + 89 Co 2 6.724015 9.503462 0.772523 -2.779446 + 90 Co 2 6.735180 9.504593 0.760227 -2.769413 + 91 Co 2 6.737168 9.510384 0.752448 -2.773216 + 92 Co 2 6.740283 9.512062 0.747655 -2.771779 + 93 Co 2 6.730297 9.508738 0.760964 -2.778441 + 94 Co 2 6.738292 9.515130 0.746578 -2.776838 + 95 Co 2 6.737069 9.508804 0.754127 -2.771735 + 96 Co 2 6.732456 9.510573 0.756971 -2.778118 + 97 O 1 3.370872 3.402271 -0.773142 -0.031399 + 98 O 1 3.381866 3.351015 -0.732880 0.030851 + 99 O 1 3.383553 3.381482 -0.765035 0.002071 + 100 O 1 3.382053 3.374112 -0.756165 0.007941 + 101 O 1 3.368429 3.381621 -0.750050 -0.013192 + 102 O 1 3.383052 3.394239 -0.777291 -0.011188 + 103 O 1 3.381857 3.365479 -0.747336 0.016377 + 104 O 1 3.390625 3.376043 -0.766668 0.014582 + 105 O 1 3.377703 3.364426 -0.742129 0.013277 + 106 O 1 3.385207 3.372956 -0.758163 0.012251 + 107 O 1 3.378031 3.380366 -0.758398 -0.002335 + 108 O 1 3.387649 3.376464 -0.764113 0.011185 + 109 O 1 3.384904 3.386249 -0.771153 -0.001345 + 110 O 1 3.394383 3.349830 -0.744213 0.044553 + 111 O 1 3.379072 3.385688 -0.764760 -0.006615 + 112 O 1 3.380023 3.380810 -0.760833 -0.000786 + 113 Co 3 9.514449 6.722256 0.763295 2.792193 + 114 Co 3 9.506391 6.695687 0.797922 2.810703 + 115 Co 3 9.503278 6.697648 0.799074 2.805631 + 116 Co 3 9.516839 6.719033 0.764128 2.797806 + 117 Co 3 9.514373 6.714241 0.771385 2.800132 + 118 Co 3 9.523715 6.732574 0.743710 2.791141 + 119 Co 3 9.515047 6.716911 0.768043 2.798136 + 120 Co 3 9.506774 6.693399 0.799828 2.813375 + 121 Co 3 9.510695 6.716470 0.772835 2.794225 + 122 Co 3 9.512518 6.697419 0.790064 2.815099 + 123 Co 3 9.523839 6.738935 0.737226 2.784905 + 124 Co 3 9.504369 6.681774 0.813857 2.822595 + 125 Co 3 9.517359 6.731963 0.750678 2.785396 + 126 Co 3 9.514408 6.717194 0.768397 2.797214 + 127 Co 3 9.510094 6.705778 0.784129 2.804316 + 128 Co 3 9.514718 6.712476 0.772806 2.802242 + 129 O 1 3.285961 3.188873 -0.474835 0.097088 + 130 O 1 3.306173 3.232823 -0.538995 0.073350 + 131 O 1 3.287271 3.202576 -0.489847 0.084695 + 132 O 1 3.296439 3.220398 -0.516837 0.076041 + 133 O 1 3.308051 3.237521 -0.545572 0.070530 + 134 O 1 3.303572 3.217987 -0.521559 0.085585 + 135 O 1 3.288361 3.255416 -0.543777 0.032945 + 136 O 1 3.285099 3.207937 -0.493036 0.077162 + 137 O 1 3.294798 3.207860 -0.502658 0.086938 + 138 O 1 3.283840 3.189776 -0.473616 0.094064 + 139 O 1 3.310864 3.232012 -0.542876 0.078851 + 140 O 1 3.296753 3.221013 -0.517766 0.075739 + 141 O 1 3.283658 3.213106 -0.496764 0.070552 + 142 O 1 3.288255 3.219137 -0.507392 0.069118 + 143 O 1 3.323676 3.261123 -0.584799 0.062553 + 144 O 1 3.303299 3.247961 -0.551259 0.055338 + 145 H 4 0.428836 0.432706 0.138459 -0.003870 + 146 H 4 0.418247 0.425209 0.156544 -0.006962 + 147 H 4 0.433104 0.440392 0.126504 -0.007288 + 148 H 4 0.439457 0.449161 0.111383 -0.009704 + 149 H 4 0.431408 0.438944 0.129648 -0.007536 + 150 H 4 0.433322 0.439518 0.127161 -0.006196 + 151 H 4 0.423055 0.427976 0.148969 -0.004921 + 152 H 4 0.435656 0.440494 0.123850 -0.004837 + 153 H 4 0.447486 0.452134 0.100381 -0.004648 + 154 H 4 0.436384 0.442589 0.121027 -0.006204 + 155 H 4 0.427414 0.434036 0.138550 -0.006622 + 156 H 4 0.418397 0.424168 0.157435 -0.005771 + 157 H 4 0.419406 0.427836 0.152758 -0.008430 + 158 H 4 0.439394 0.447978 0.112628 -0.008584 + 159 H 4 0.432725 0.439171 0.128104 -0.006446 + 160 H 4 0.427551 0.435529 0.136920 -0.007979 + 161 H 4 0.441882 0.436542 0.121576 0.005340 + 162 H 4 0.424552 0.420493 0.154955 0.004058 + 163 H 4 0.449400 0.442997 0.107602 0.006403 + 164 H 4 0.410953 0.405461 0.183586 0.005492 + 165 H 4 0.424533 0.420480 0.154987 0.004054 + 166 H 4 0.432282 0.423842 0.143875 0.008440 + 167 H 4 0.444839 0.443658 0.111503 0.001181 + 168 H 4 0.436328 0.428674 0.134998 0.007654 + 169 H 4 0.429066 0.422671 0.148263 0.006395 + 170 H 4 0.442676 0.435325 0.121999 0.007351 + 171 H 4 0.424626 0.417891 0.157483 0.006735 + 172 H 4 0.430469 0.425839 0.143692 0.004629 + 173 H 4 0.436417 0.431029 0.132554 0.005388 + 174 H 4 0.440943 0.435293 0.123764 0.005650 + 175 H 4 0.440961 0.433193 0.125847 0.007768 + 176 H 4 0.434888 0.429879 0.135233 0.005010 + 177 O 1 3.148688 3.147724 -0.296412 0.000964 + 178 H 4 0.417538 0.417421 0.165041 0.000117 + 179 H 4 0.422775 0.421119 0.156106 0.001656 + 180 O 1 3.148833 3.149021 -0.297855 -0.000188 + 181 H 4 0.427158 0.427257 0.145584 -0.000099 + 182 H 4 0.430726 0.430881 0.138394 -0.000155 + 183 O 1 3.126553 3.126160 -0.252713 0.000393 + 184 H 4 0.426318 0.426199 0.147483 0.000120 + 185 H 4 0.414912 0.414893 0.170196 0.000019 + 186 O 1 3.154816 3.154313 -0.309128 0.000503 + 187 H 4 0.423324 0.423291 0.153385 0.000033 + 188 H 4 0.411730 0.411667 0.176603 0.000063 + 189 O 1 3.164510 3.164510 -0.329021 -0.000000 + 190 H 4 0.423930 0.423930 0.152140 0.000000 + 191 H 4 0.416307 0.416307 0.167386 -0.000000 + 192 O 1 3.121975 3.121975 -0.243951 -0.000000 + 193 H 4 0.424028 0.424028 0.151943 0.000000 + 194 H 4 0.427318 0.427318 0.145364 0.000000 + 195 O 1 3.158648 3.158648 -0.317297 -0.000000 + 196 H 4 0.423010 0.423010 0.153980 -0.000000 + 197 H 4 0.433821 0.433821 0.132358 -0.000000 + 198 O 1 3.143872 3.143426 -0.287298 0.000446 + 199 H 4 0.452290 0.452250 0.095460 0.000040 + 200 H 4 0.426622 0.426553 0.146826 0.000069 + 201 O 1 3.171195 3.171200 -0.342395 -0.000004 + 202 H 4 0.426123 0.426124 0.147753 -0.000000 + 203 H 4 0.425238 0.425238 0.149525 -0.000000 + 204 O 1 3.158223 3.157847 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0.00755567 0.00123023 + 512 4 H 0.00238374 -0.00315796 -0.01869447 + 513 1 O 0.00270604 0.00640604 0.00142200 + 514 4 H 0.00332540 -0.00075467 -0.00083906 + 515 4 H -0.00155011 0.00509108 -0.00318549 + 516 1 O -0.01068405 0.00891588 -0.01411996 + 517 4 H 0.00744045 0.01492551 0.01072622 + 518 4 H -0.00661079 -0.02422094 -0.00275380 + 519 1 O 0.02548145 0.00316418 0.01249205 + 520 4 H -0.01347581 -0.00076655 -0.01474781 + 521 4 H -0.01029017 0.00594437 -0.00448031 + 522 1 O -0.01013841 0.00132485 -0.00473945 + 523 4 H -0.00505612 0.00898316 -0.00977062 + 524 4 H 0.01135790 -0.00451821 0.01834400 + 525 1 O 0.00479939 0.00455412 -0.01259010 + 526 4 H 0.00947605 -0.00577205 0.00575886 + 527 4 H -0.00233918 -0.00151820 0.00375609 + 528 1 O -0.00854677 0.00435360 -0.00638685 + 529 4 H -0.00311142 -0.02011725 0.01108118 + 530 4 H 0.00387342 0.01437669 -0.00409621 + 531 1 O 0.00036853 0.04211923 -0.00146688 + 532 4 H 0.01472312 -0.03996983 0.00174988 + 533 4 H -0.00591983 0.00089463 -0.00384685 + SUM OF ATOMIC FORCES 0.00123148 0.00112633 0.00021321 0.00168245 + + ******************************************************************************* + ENSEMBLE TYPE = REFTRAJ + STEP NUMBER = 29 + TIME [fs] = 0.000000 + CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 355.69 417.82 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607057859E+05 -0.126606670762E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Spin 2 + + Number of electrons: 1276 + Number of occupied orbitals: 1276 + Number of molecular orbitals: 1276 + + Number of orbital functions: 5601 + Number of independent orbital functions: 5601 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 7.1 0.00407036 -12579.3744552747 -1.26E+04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.32E+00 3.8 -12597.0558150621 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.32E+00 7.3 0.00238667 -12633.5694384602 -5.42E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.36E+00 3.8 -12648.1232515219 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.36E+00 7.3 0.00218325 -12648.5491060098 -1.50E+01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.21E+00 3.8 -12652.4145592671 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.21E+00 7.3 0.00127291 -12656.4844369822 -7.94E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.22E+00 3.7 -12659.0383044796 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.22E+00 7.3 0.00090296 -12658.9888641361 -2.50E+00 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.15E+00 3.8 -12659.3579387784 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.15E+00 7.3 0.00081461 -12659.4860972661 -4.97E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.10E+00 3.8 -12659.8780172300 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.10E+00 7.3 0.00048369 -12659.9592020138 -4.73E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.20E+00 3.8 -12660.2090245837 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.20E+00 7.3 0.00042808 -12660.2803347446 -3.21E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.83E-01 3.8 -12660.1911728906 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.83E-01 7.3 0.00045995 -12660.3884389066 -1.08E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.93E-01 3.8 -12660.5280534785 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.93E-01 7.3 0.00022643 -12660.5294858042 -1.41E-01 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.18E+00 3.8 -12660.5798567555 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.18E+00 7.3 0.00019622 -12660.5950479224 -6.56E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.68E-01 3.7 -12660.5620527144 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.68E-01 7.3 0.00018015 -12660.6135549725 -1.85E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 24 OT LS 0.16E+00 3.8 -12660.6381878277 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 25 OT CG 0.16E+00 7.3 0.00015666 -12660.6499131905 -3.64E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 26 OT LS 0.12E+00 3.8 -12660.6685571638 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 27 OT CG 0.12E+00 7.4 0.00011747 -12660.6706155963 -2.07E-02 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 28 OT LS 0.97E-01 3.8 -12660.6797331550 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 29 OT CG 0.97E-01 7.3 0.00012494 -12660.6802064534 -9.59E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 30 OT LS 0.84E-01 3.8 -12660.6893491930 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 31 OT CG 0.84E-01 7.3 0.00007076 -12660.6895869902 -9.38E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 32 OT LS 0.16E+00 3.8 -12660.6939866662 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 33 OT CG 0.16E+00 7.3 0.00005801 -12660.6952116009 -5.62E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 34 OT LS 0.71E-01 3.8 -12660.6943889792 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 35 OT CG 0.71E-01 7.3 0.00005233 -12660.6969146230 -1.70E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 36 OT LS 0.12E+00 3.8 -12660.6988632564 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 37 OT CG 0.12E+00 7.3 0.00003869 -12660.6992420370 -2.33E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 38 OT LS 0.11E+00 3.8 -12660.7004242209 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 39 OT CG 0.11E+00 7.3 0.00003129 -12660.7004307366 -1.19E-03 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 40 OT LS 0.12E+00 3.8 -12660.7012786257 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 41 OT CG 0.12E+00 7.3 0.00003487 -12660.7012859817 -8.55E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 42 OT LS 0.78E-01 3.8 -12660.7017377848 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 43 OT CG 0.78E-01 7.3 0.00002502 -12660.7019605161 -6.75E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 44 OT LS 0.12E+00 3.8 -12660.7024257666 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 45 OT CG 0.12E+00 7.3 0.00002192 -12660.7024863660 -5.26E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 46 OT LS 0.11E+00 3.8 -12660.7028764841 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 47 OT CG 0.11E+00 7.3 0.00001686 -12660.7028769405 -3.91E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 48 OT LS 0.84E-01 3.8 -12660.7030264510 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 49 OT CG 0.84E-01 7.3 0.00001621 -12660.7030476649 -1.71E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 50 OT LS 0.88E-01 3.8 -12660.7032132110 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000447024734 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.90048943323745 + Hartree energy: 5808.86542557246321 + Exchange-correlation energy: -1762.38690747366354 + Dispersion energy: -1.38187857467540 + + DFT+U energy: -0.62120099588696 + + Total energy: -12660.70321321097254 + + outer SCF iter = 1 RMS gradient = 0.16E-04 energy = -12660.7032132110 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 1 OT CG 0.80E-01 13.8 0.00001278 -12660.7032135990 -1.66E-04 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 2 OT LS 0.82E-01 3.6 -12660.7033096902 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 3 OT CG 0.82E-01 7.1 0.00001273 -12660.7033097695 -9.62E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 4 OT LS 0.84E-01 3.6 -12660.7034071981 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 5 OT CG 0.84E-01 7.2 0.00001110 -12660.7034072425 -9.75E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 6 OT LS 0.73E-01 3.6 -12660.7034705846 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 7 OT CG 0.73E-01 7.1 0.00000886 -12660.7034719588 -6.47E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 8 OT LS 0.66E-01 3.6 -12660.7035085263 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 9 OT CG 0.66E-01 7.1 0.00000604 -12660.7035090014 -3.70E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 10 OT LS 0.61E-01 3.6 -12660.7035246872 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 11 OT CG 0.61E-01 7.1 0.00000403 -12660.7035248071 -1.58E-05 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 12 OT LS 0.68E-01 3.6 -12660.7035326223 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 13 OT CG 0.68E-01 7.1 0.00000316 -12660.7035327159 -7.91E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 14 OT LS 0.70E-01 3.6 -12660.7035377278 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 15 OT CG 0.70E-01 7.1 0.00000269 -12660.7035377329 -5.02E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 16 OT LS 0.79E-01 3.6 -12660.7035417780 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 17 OT CG 0.79E-01 7.1 0.00000231 -12660.7035418303 -4.10E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 18 OT LS 0.61E-01 3.6 -12660.7035439131 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 19 OT CG 0.61E-01 7.1 0.00000156 -12660.7035441339 -2.30E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 20 OT LS 0.68E-01 3.6 -12660.7035452971 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 21 OT CG 0.68E-01 7.1 0.00000125 -12660.7035453102 -1.18E-06 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 22 OT LS 0.68E-01 3.6 -12660.7035460685 + + *** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges! *** + + 23 OT CG 0.68E-01 7.1 0.00000096 -12660.7035460685 -7.58E-07 + + *** SCF run converged in 23 steps *** + + + Electronic density on regular grids: -2552.0000000000 0.0000000000 + Core density on regular grids: 2551.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000447024734 + Self energy of the core charge distribution: -23342.07914564269595 + Core Hamiltonian energy: 6636.95540223933676 + Hartree energy: 5808.81806234853866 + Exchange-correlation energy: -1762.39500635531545 + Dispersion energy: -1.38187857467540 + + DFT+U energy: -0.62098455393544 + + Total energy: -12660.70354606850196 + + outer SCF iter = 2 RMS gradient = 0.96E-06 energy = -12660.7035460685 + outer SCF loop converged in 2 iterations or 73 steps + + + Integrated absolute spin density : 180.0467992254 + Ideal and single determinant S**2 : 0.000000 94.551594 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 O 1 3.192280 3.273073 -0.465353 -0.080792 + 2 O 1 3.226081 3.319677 -0.545758 -0.093596 + 3 O 1 3.202510 3.283696 -0.486207 -0.081186 + 4 O 1 3.237270 3.286947 -0.524217 -0.049677 + 5 O 1 3.221784 3.301056 -0.522840 -0.079272 + 6 O 1 3.204623 3.287598 -0.492221 -0.082975 + 7 O 1 3.220708 3.296265 -0.516972 -0.075557 + 8 O 1 3.243454 3.303261 -0.546715 -0.059807 + 9 O 1 3.214743 3.301017 -0.515760 -0.086274 + 10 O 1 3.203951 3.288334 -0.492285 -0.084383 + 11 O 1 3.221690 3.304616 -0.526307 -0.082926 + 12 O 1 3.249854 3.320389 -0.570243 -0.070535 + 13 O 1 3.226059 3.300970 -0.527029 -0.074911 + 14 O 1 3.214522 3.295838 -0.510361 -0.081316 + 15 O 1 3.217356 3.283141 -0.500497 -0.065785 + 16 O 1 3.234645 3.307849 -0.542494 -0.073203 + 17 Co 2 6.707820 9.517035 0.775145 -2.809214 + 18 Co 2 6.704189 9.513293 0.782518 -2.809104 + 19 Co 2 6.709500 9.510516 0.779983 -2.801016 + 20 Co 2 6.731650 9.524480 0.743870 -2.792830 + 21 Co 2 6.709392 9.517596 0.773012 -2.808204 + 22 Co 2 6.715415 9.517984 0.766601 -2.802569 + 23 Co 2 6.692281 9.513556 0.794163 -2.821275 + 24 Co 2 6.707033 9.510436 0.782531 -2.803403 + 25 Co 2 6.704610 9.516237 0.779154 -2.811627 + 26 Co 2 6.707341 9.513306 0.779353 -2.805965 + 27 Co 2 6.706143 9.514128 0.779730 -2.807985 + 28 Co 2 6.715346 9.517683 0.766971 -2.802337 + 29 Co 2 6.712613 9.513354 0.774033 -2.800741 + 30 Co 2 6.702366 9.514512 0.783122 -2.812146 + 31 Co 2 6.701881 9.504581 0.793538 -2.802700 + 32 Co 2 6.700759 9.503679 0.795561 -2.802920 + 33 O 1 3.378410 3.376907 -0.755317 0.001503 + 34 O 1 3.382017 3.387836 -0.769853 -0.005819 + 35 O 1 3.369959 3.384957 -0.754916 -0.014998 + 36 O 1 3.371781 3.389567 -0.761347 -0.017786 + 37 O 1 3.386949 3.366750 -0.753699 0.020199 + 38 O 1 3.388196 3.378570 -0.766766 0.009625 + 39 O 1 3.375222 3.383179 -0.758402 -0.007957 + 40 O 1 3.373556 3.383641 -0.757197 -0.010086 + 41 O 1 3.365206 3.383201 -0.748407 -0.017995 + 42 O 1 3.383168 3.373089 -0.756257 0.010079 + 43 O 1 3.376908 3.381976 -0.758884 -0.005069 + 44 O 1 3.395452 3.372996 -0.768448 0.022457 + 45 O 1 3.394539 3.364505 -0.759044 0.030034 + 46 O 1 3.381979 3.385400 -0.767380 -0.003421 + 47 O 1 3.388921 3.364283 -0.753204 0.024639 + 48 O 1 3.389125 3.377715 -0.766840 0.011411 + 49 Co 3 9.511313 6.728375 0.760312 2.782938 + 50 Co 3 9.509947 6.731389 0.758664 2.778558 + 51 Co 3 9.514796 6.739470 0.745734 2.775325 + 52 Co 3 9.510046 6.741412 0.748543 2.768634 + 53 Co 3 9.513709 6.743185 0.743106 2.770524 + 54 Co 3 9.511803 6.739405 0.748792 2.772399 + 55 Co 3 9.508491 6.730224 0.761285 2.778267 + 56 Co 3 9.508861 6.734729 0.756410 2.774132 + 57 Co 3 9.515177 6.731914 0.752908 2.783263 + 58 Co 3 9.512037 6.729755 0.758208 2.782283 + 59 Co 3 9.516059 6.730911 0.753030 2.785148 + 60 Co 3 9.510328 6.721854 0.767818 2.788475 + 61 Co 3 9.507783 6.731675 0.760542 2.776108 + 62 Co 3 9.509052 6.734941 0.756007 2.774110 + 63 Co 3 9.509888 6.735413 0.754699 2.774474 + 64 Co 3 9.509996 6.733290 0.756714 2.776706 + 65 O 1 3.377495 3.380248 -0.757743 -0.002753 + 66 O 1 3.376177 3.379433 -0.755610 -0.003256 + 67 O 1 3.378496 3.377005 -0.755501 0.001491 + 68 O 1 3.386184 3.381191 -0.767375 0.004993 + 69 O 1 3.373568 3.391982 -0.765550 -0.018414 + 70 O 1 3.380355 3.388621 -0.768976 -0.008266 + 71 O 1 3.383532 3.369773 -0.753305 0.013759 + 72 O 1 3.377109 3.380268 -0.757378 -0.003159 + 73 O 1 3.379340 3.384202 -0.763542 -0.004863 + 74 O 1 3.377267 3.379483 -0.756751 -0.002216 + 75 O 1 3.382145 3.379043 -0.761188 0.003102 + 76 O 1 3.353727 3.388247 -0.741975 -0.034520 + 77 O 1 3.369067 3.376014 -0.745081 -0.006948 + 78 O 1 3.373714 3.389065 -0.762779 -0.015351 + 79 O 1 3.377574 3.367441 -0.745015 0.010132 + 80 O 1 3.367535 3.380517 -0.748053 -0.012982 + 81 Co 2 6.738897 9.507434 0.753669 -2.768537 + 82 Co 2 6.729763 9.504909 0.765328 -2.775146 + 83 Co 2 6.734736 9.514562 0.750703 -2.779826 + 84 Co 2 6.723438 9.498444 0.778119 -2.775006 + 85 Co 2 6.730042 9.511689 0.758270 -2.781647 + 86 Co 2 6.745033 9.513806 0.741161 -2.768772 + 87 Co 2 6.734194 9.510782 0.755024 -2.776588 + 88 Co 2 6.728895 9.513541 0.757564 -2.784647 + 89 Co 2 6.726147 9.504638 0.769215 -2.778491 + 90 Co 2 6.750193 9.514573 0.735234 -2.764380 + 91 Co 2 6.728667 9.509394 0.761938 -2.780727 + 92 Co 2 6.733868 9.509148 0.756984 -2.775281 + 93 Co 2 6.745332 9.513026 0.741641 -2.767694 + 94 Co 2 6.730836 9.509065 0.760099 -2.778230 + 95 Co 2 6.725894 9.508075 0.766031 -2.782181 + 96 Co 2 6.743208 9.514293 0.742498 -2.771085 + 97 O 1 3.390136 3.378675 -0.768811 0.011460 + 98 O 1 3.366135 3.379434 -0.745568 -0.013299 + 99 O 1 3.374673 3.392458 -0.767131 -0.017785 + 100 O 1 3.396330 3.380660 -0.776989 0.015670 + 101 O 1 3.376291 3.384951 -0.761241 -0.008660 + 102 O 1 3.379904 3.376925 -0.756829 0.002979 + 103 O 1 3.374863 3.378903 -0.753766 -0.004040 + 104 O 1 3.380841 3.367677 -0.748519 0.013164 + 105 O 1 3.386123 3.351211 -0.737334 0.034913 + 106 O 1 3.381153 3.372091 -0.753243 0.009062 + 107 O 1 3.363754 3.376362 -0.740116 -0.012608 + 108 O 1 3.397681 3.349972 -0.747653 0.047708 + 109 O 1 3.376760 3.389270 -0.766030 -0.012510 + 110 O 1 3.390405 3.359821 -0.750226 0.030584 + 111 O 1 3.388915 3.378638 -0.767553 0.010278 + 112 O 1 3.383743 3.364152 -0.747895 0.019591 + 113 Co 3 9.517474 6.717348 0.765177 2.800126 + 114 Co 3 9.505985 6.699086 0.794929 2.806899 + 115 Co 3 9.505539 6.698874 0.795587 2.806666 + 116 Co 3 9.502591 6.696765 0.800644 2.805826 + 117 Co 3 9.519271 6.721181 0.759548 2.798090 + 118 Co 3 9.525909 6.742487 0.731604 2.783423 + 119 Co 3 9.514516 6.703835 0.781648 2.810681 + 120 Co 3 9.510578 6.711297 0.778125 2.799281 + 121 Co 3 9.515698 6.714509 0.769793 2.801188 + 122 Co 3 9.524518 6.732675 0.742807 2.791843 + 123 Co 3 9.517388 6.723126 0.759486 2.794262 + 124 Co 3 9.507872 6.705943 0.786184 2.801929 + 125 Co 3 9.500512 6.694037 0.805452 2.806475 + 126 Co 3 9.514352 6.708399 0.777249 2.805953 + 127 Co 3 9.521566 6.731880 0.746553 2.789686 + 128 Co 3 9.509438 6.693790 0.796772 2.815649 + 129 O 1 3.313243 3.217824 -0.531067 0.095419 + 130 O 1 3.292275 3.222847 -0.515122 0.069428 + 131 O 1 3.307061 3.243927 -0.550987 0.063134 + 132 O 1 3.267664 3.193071 -0.460735 0.074594 + 133 O 1 3.300376 3.221316 -0.521692 0.079060 + 134 O 1 3.298980 3.217609 -0.516588 0.081371 + 135 O 1 3.312097 3.268454 -0.580551 0.043642 + 136 O 1 3.293709 3.221554 -0.515263 0.072155 + 137 O 1 3.297600 3.213251 -0.510851 0.084349 + 138 O 1 3.288994 3.192467 -0.481461 0.096527 + 139 O 1 3.302162 3.212367 -0.514529 0.089795 + 140 O 1 3.318147 3.276266 -0.594413 0.041881 + 141 O 1 3.295820 3.225189 -0.521009 0.070632 + 142 O 1 3.305646 3.232114 -0.537760 0.073533 + 143 O 1 3.307185 3.246608 -0.553793 0.060577 + 144 O 1 3.297250 3.222887 -0.520137 0.074363 + 145 H 4 0.439712 0.443668 0.116621 -0.003956 + 146 H 4 0.413057 0.416784 0.170159 -0.003727 + 147 H 4 0.426384 0.431783 0.141832 -0.005399 + 148 H 4 0.440700 0.448396 0.110904 -0.007697 + 149 H 4 0.415698 0.424600 0.159701 -0.008902 + 150 H 4 0.436544 0.438121 0.125334 -0.001577 + 151 H 4 0.434755 0.438320 0.126925 -0.003565 + 152 H 4 0.433631 0.441244 0.125126 -0.007613 + 153 H 4 0.418682 0.422181 0.159137 -0.003499 + 154 H 4 0.438889 0.444601 0.116510 -0.005712 + 155 H 4 0.421638 0.429657 0.148705 -0.008019 + 156 H 4 0.409663 0.417355 0.172982 -0.007692 + 157 H 4 0.425819 0.433592 0.140589 -0.007773 + 158 H 4 0.428835 0.435955 0.135210 -0.007120 + 159 H 4 0.425016 0.433490 0.141494 -0.008474 + 160 H 4 0.430884 0.439654 0.129463 -0.008770 + 161 H 4 0.429192 0.425579 0.145229 0.003613 + 162 H 4 0.430445 0.429379 0.140176 0.001066 + 163 H 4 0.426919 0.421436 0.151645 0.005483 + 164 H 4 0.441622 0.433266 0.125112 0.008356 + 165 H 4 0.436405 0.432168 0.131426 0.004237 + 166 H 4 0.431689 0.427771 0.140540 0.003919 + 167 H 4 0.415190 0.409760 0.175050 0.005429 + 168 H 4 0.434901 0.430091 0.135008 0.004810 + 169 H 4 0.441019 0.434066 0.124915 0.006954 + 170 H 4 0.424616 0.417399 0.157985 0.007217 + 171 H 4 0.425844 0.417343 0.156813 0.008502 + 172 H 4 0.447026 0.440641 0.112333 0.006386 + 173 H 4 0.435201 0.428696 0.136103 0.006505 + 174 H 4 0.427440 0.421387 0.151173 0.006053 + 175 H 4 0.437542 0.429924 0.132534 0.007617 + 176 H 4 0.431813 0.426960 0.141226 0.004853 + 177 O 1 3.163321 3.161940 -0.325262 0.001381 + 178 H 4 0.419001 0.418984 0.162015 0.000018 + 179 H 4 0.414235 0.413027 0.172738 0.001208 + 180 O 1 3.147120 3.147264 -0.294384 -0.000144 + 181 H 4 0.437311 0.437331 0.125357 -0.000020 + 182 H 4 0.429859 0.429868 0.140273 -0.000009 + 183 O 1 3.154170 3.151383 -0.305553 0.002786 + 184 H 4 0.415365 0.413583 0.171052 0.001782 + 185 H 4 0.424795 0.424783 0.150423 0.000012 + 186 O 1 3.138989 3.138885 -0.277874 0.000104 + 187 H 4 0.443420 0.443365 0.113215 0.000055 + 188 H 4 0.418611 0.418589 0.162799 0.000022 + 189 O 1 3.153506 3.153506 -0.307012 0.000000 + 190 H 4 0.425896 0.425896 0.148208 0.000000 + 191 H 4 0.416877 0.416877 0.166247 -0.000000 + 192 O 1 3.171353 3.171353 -0.342705 0.000000 + 193 H 4 0.419032 0.419032 0.161937 0.000000 + 194 H 4 0.420807 0.420807 0.158385 -0.000000 + 195 O 1 3.149998 3.149998 -0.299995 0.000000 + 196 H 4 0.421646 0.421646 0.156708 -0.000000 + 197 H 4 0.413271 0.413271 0.173457 0.000000 + 198 O 1 3.145708 3.145206 -0.290914 0.000501 + 199 H 4 0.426838 0.426722 0.146441 0.000116 + 200 H 4 0.433917 0.433762 0.132322 0.000155 + 201 O 1 3.147893 3.147895 -0.295787 -0.000002 + 202 H 4 0.430736 0.430737 0.138527 -0.000001 + 203 H 4 0.422076 0.422077 0.155847 -0.000001 + 204 O 1 3.150645 3.150372 -0.301018 0.000273 + 205 H 4 0.417744 0.417657 0.164599 0.000086 + 206 H 4 0.431305 0.431226 0.137469 0.000079 + 207 O 1 3.140081 3.140081 -0.280161 -0.000000 + 208 H 4 0.422452 0.422452 0.155095 -0.000000 + 209 H 4 0.433344 0.433344 0.133313 -0.000000 + 210 O 1 3.183072 3.183072 -0.366143 0.000000 + 211 H 4 0.409465 0.409465 0.181071 -0.000000 + 212 H 4 0.399294 0.399294 0.201412 -0.000000 + 213 O 1 3.152967 3.153594 -0.306561 -0.000628 + 214 H 4 0.416164 0.417648 0.166188 -0.001484 + 215 H 4 0.421357 0.421386 0.157257 -0.000029 + 216 O 1 3.129859 3.129859 -0.259717 0.000000 + 217 H 4 0.425877 0.425877 0.148247 -0.000000 + 218 H 4 0.428336 0.428336 0.143327 -0.000000 + 219 O 1 3.178479 3.176613 -0.355093 0.001866 + 220 H 4 0.421907 0.421655 0.156438 0.000252 + 221 H 4 0.427166 0.424868 0.147966 0.002299 + 222 O 1 3.159630 3.159630 -0.319260 -0.000000 + 223 H 4 0.422280 0.422281 0.155440 -0.000001 + 224 H 4 0.417358 0.417359 0.165283 -0.000001 + 225 O 1 3.149514 3.149514 -0.299028 0.000000 + 226 H 4 0.424540 0.424540 0.150920 -0.000000 + 227 H 4 0.414821 0.414821 0.170357 -0.000000 + 228 O 1 3.125647 3.125644 -0.251292 0.000003 + 229 H 4 0.422493 0.422488 0.155019 0.000006 + 230 H 4 0.441704 0.441703 0.116593 0.000002 + 231 O 1 3.134972 3.134972 -0.269943 -0.000000 + 232 H 4 0.411752 0.411752 0.176496 -0.000000 + 233 H 4 0.420763 0.420763 0.158474 -0.000000 + 234 O 1 3.164237 3.164237 -0.328474 0.000000 + 235 H 4 0.425136 0.425136 0.149729 -0.000000 + 236 H 4 0.405630 0.405630 0.188741 -0.000000 + 237 O 1 3.166718 3.166580 -0.333299 0.000138 + 238 H 4 0.425681 0.425684 0.148635 -0.000003 + 239 H 4 0.412391 0.412194 0.175415 0.000196 + 240 O 1 3.197026 3.197221 -0.394247 -0.000194 + 241 H 4 0.406855 0.407040 0.186104 -0.000185 + 242 H 4 0.424894 0.424903 0.150203 -0.000009 + 243 O 1 3.198991 3.195664 -0.394656 0.003327 + 244 H 4 0.410482 0.407969 0.181549 0.002513 + 245 H 4 0.429313 0.429191 0.141495 0.000122 + 246 O 1 3.145990 3.145991 -0.291981 -0.000000 + 247 H 4 0.427224 0.427224 0.145552 -0.000000 + 248 H 4 0.427543 0.427543 0.144914 -0.000000 + 249 O 1 3.164343 3.164343 -0.328685 0.000000 + 250 H 4 0.432558 0.432558 0.134883 -0.000000 + 251 H 4 0.427504 0.427504 0.144992 -0.000000 + 252 O 1 3.131528 3.131528 -0.263057 -0.000000 + 253 H 4 0.428011 0.428011 0.143978 0.000000 + 254 H 4 0.422387 0.422387 0.155226 0.000000 + 255 O 1 3.175813 3.175813 -0.351627 -0.000000 + 256 H 4 0.419462 0.419462 0.161075 0.000000 + 257 H 4 0.426287 0.426287 0.147427 -0.000000 + 258 O 1 3.137749 3.137749 -0.275499 0.000000 + 259 H 4 0.422264 0.422264 0.155472 -0.000000 + 260 H 4 0.433713 0.433713 0.132574 -0.000000 + 261 O 1 3.108192 3.108192 -0.216384 0.000000 + 262 H 4 0.435104 0.435104 0.129792 -0.000000 + 263 H 4 0.429323 0.429323 0.141353 -0.000000 + 264 O 1 3.134726 3.134726 -0.269452 -0.000000 + 265 H 4 0.435220 0.435220 0.129560 0.000000 + 266 H 4 0.441733 0.441733 0.116533 -0.000000 + 267 O 1 3.141767 3.141768 -0.283535 -0.000001 + 268 H 4 0.426725 0.426725 0.146550 -0.000000 + 269 H 4 0.428121 0.428122 0.143757 -0.000001 + 270 O 1 3.144334 3.144334 -0.288667 -0.000000 + 271 H 4 0.428111 0.428111 0.143779 0.000000 + 272 H 4 0.439421 0.439421 0.121157 -0.000000 + 273 O 1 3.138920 3.138928 -0.277848 -0.000007 + 274 H 4 0.431532 0.431523 0.136945 0.000009 + 275 H 4 0.432251 0.432252 0.135497 -0.000002 + 276 O 1 3.151272 3.151189 -0.302461 0.000082 + 277 H 4 0.428580 0.428467 0.142953 0.000113 + 278 H 4 0.433418 0.433421 0.133161 -0.000003 + 279 O 1 3.150136 3.150136 -0.300273 0.000000 + 280 H 4 0.431638 0.431638 0.136724 -0.000000 + 281 H 4 0.435409 0.435409 0.129182 0.000000 + 282 O 1 3.154640 3.154640 -0.309279 -0.000000 + 283 H 4 0.425955 0.425955 0.148090 -0.000000 + 284 H 4 0.423231 0.423231 0.153538 0.000000 + 285 O 1 3.131331 3.131331 -0.262661 0.000000 + 286 H 4 0.438394 0.438393 0.123213 0.000001 + 287 H 4 0.436853 0.436853 0.126294 0.000000 + 288 O 1 3.160500 3.160500 -0.321001 -0.000000 + 289 H 4 0.422906 0.422906 0.154188 -0.000000 + 290 H 4 0.425278 0.425278 0.149445 0.000000 + 291 O 1 3.135321 3.135321 -0.270641 -0.000000 + 292 H 4 0.430702 0.430702 0.138596 0.000000 + 293 H 4 0.432826 0.432826 0.134347 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CONSERVED QUANTITY [hartree] = 0.000000000000E+00 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 420.82 417.92 + ENERGY DRIFT PER ATOM [K] = 0.000000000000E+00 0.000000000000E+00 + POTENTIAL ENERGY[hartree] = -0.126607035465E+05 -0.126606683338E+05 + PRESSURE [bar] = 0.000000000000E+00 0.000000000000E+00 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 28 x 28 x 394 76606208 0.0% 100.0% 0.0% + flops 28 x 28 x 437 84966784 0.0% 100.0% 0.0% + flops 28 x 28 x 477 185488128 0.0% 100.0% 0.0% + flops 5 x 28 x 28 524966400 0.0% 100.0% 0.0% + flops 26 x 28 x 28 647069696 0.0% 100.0% 0.0% + flops 13 x 28 x 28 1005991168 0.0% 100.0% 0.0% + flops 32 x 28 x 394 1663449088 0.0% 100.0% 0.0% + flops 28 x 32 x 394 1750999040 0.0% 100.0% 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flops 13 x 32 x 13 60047111250048 0.0% 100.0% 0.0% + flops inhomo. stacks 310339996188160 100.0% 0.0% 0.0% + flops total 1.313621E+15 23.6% 76.4% 0.0% + flops max/rank 21.950357E+12 24.3% 75.7% 0.0% + matmuls inhomo. stacks 8727680 100.0% 0.0% 0.0% + matmuls total 57158703296 0.0% 100.0% 0.0% + number of processed stacks 174646080 4.6% 95.4% 0.0% + average stack size 1.1 342.9 0.0 + marketing flops 1.781441E+15 + ------------------------------------------------------------------------------- + # multiplications 63949 + max memory usage/rank 511.582208E+06 + # max total images/rank 2 + # max 3D layers 1 + # MPI messages exchanged 96690888 + MPI messages size (bytes): + total size 52.945731E+12 + min size 0.000000E+00 + max size 4.046680E+06 + average size 547.577250E+03 + MPI breakdown and total messages size (bytes): + size <= 128 269328 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 7440 201971200 + 32768 < size <= 131072 26935920 2436467693440 + 131072 < size <= 4194304 69478200 50524838146816 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 72 Suggested: 64 144 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4682 + MP_Bcast 160 12. + MP_Allreduce 325317 86. + MP_Alltoall 235618 103558. + MP_Wait 5627512 + MP_ISend 3017696 263888. + MP_IRecv 3017696 260317. + MP_Memory 3349060 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 488 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 7924856 cutoff [a.u.] 400.00 + count for grid 2: 7736323 cutoff [a.u.] 133.33 + count for grid 3: 9667606 cutoff [a.u.] 44.44 + count for grid 4: 11585651 cutoff [a.u.] 14.81 + count for grid 5: 2819468 cutoff [a.u.] 4.94 + total gridlevel count : 39733904 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 5 + MP_Bcast 276238 7091. + MP_Allreduce 727053 1059. + MP_Sync 5 + MP_Alltoall 92263 11811178. + MP_SendRecv 8520 5664. + MP_ISendRecv 1482480 46240. + MP_Wait 2635770 + MP_ISend 1097160 150647. + MP_IRecv 1097160 152269. + MP_Recv 9984 1433856. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://dx.doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://dx.doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + https://dx.doi.org/10.1002/jcc.10385 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://dx.doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. + PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). + Electron-energy-loss spectra and the structural stability of + nickel oxide: An LSDA+U study. + https://dx.doi.org/10.1103/PhysRevB.57.1505 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Dudarev, SL; Manh, DN; Sutton, AP. + PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). + Effect of Mott-Hubbard correlations on the electronic + structure and structural stability of uranium dioxide. + https://dx.doi.org/10.1080/13642819708202343 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.16 0.58 13057.84 13058.53 + qs_mol_dyn_low 1 2.0 0.08 0.13 13056.13 13056.88 + velocity_verlet 30 3.0 0.07 0.48 13055.05 13056.31 + qs_forces 30 4.0 0.01 0.01 13054.45 13055.31 + qs_energies 30 5.0 0.00 0.00 12810.48 12811.35 + scf_env_do_scf 30 6.0 0.00 0.02 12657.94 12658.60 + scf_env_do_scf_inner_loop 2270 7.0 0.08 0.26 12263.47 12264.93 + rebuild_ks_matrix 2300 9.0 0.01 0.01 5948.14 5957.31 + qs_ks_build_kohn_sham_matrix 2300 10.0 0.24 0.26 5948.13 5957.30 + qs_ks_update_qs_env 2332 8.0 0.02 0.02 5772.27 5781.20 + qs_rho_update_rho 2300 8.0 0.02 0.02 4883.51 4887.66 + calculate_rho_elec 4600 9.0 3248.45 3465.43 4883.50 4887.64 + pw_transfer 68450 12.4 3.81 4.95 3203.59 3303.91 + fft_wrap_pw1pw2 63850 13.5 0.63 0.79 3179.50 3278.81 + qs_vxc_create 2300 11.0 0.03 0.03 3236.73 3247.22 + fft_wrap_pw1pw2_400 36010 14.8 179.36 207.72 3037.94 3125.23 + fft3d_ps 63850 15.5 1204.88 1362.31 2551.13 2651.42 + sum_up_and_integrate 1180 10.9 4.84 5.96 2326.05 2326.49 + integrate_v_rspace 2360 11.9 1677.87 1716.32 2321.20 2322.43 + xc_rho_set_and_dset_create 2300 13.0 21.26 24.25 2087.09 2261.94 + xc_vxc_pw_create 1180 11.9 105.91 129.83 2133.27 2143.84 + qs_scf_new_mos 2270 8.0 0.01 0.02 1902.47 1911.97 + qs_scf_loop_do_ot 2270 9.0 0.02 0.02 1902.46 1911.96 + dbcsr_multiply_generic 63949 12.8 4.09 4.40 1839.78 1865.22 + ot_scf_mini 2270 10.0 0.09 0.10 1689.76 1695.39 + density_rs2pw 4600 10.0 0.27 0.31 1435.74 1562.15 + multiply_cannon 63949 13.8 9.34 10.20 1297.51 1449.84 + mp_alltoall_z22v 63850 17.5 1113.61 1375.82 1113.61 1375.82 + xc_exc_calc 1120 12.0 1.83 2.20 1103.43 1103.49 + rs_pw_transfer 34950 12.0 0.52 0.63 900.46 1027.05 + multiply_cannon_multrec 767388 14.8 847.75 994.46 848.14 994.83 + xc_functional_eval 2300 14.0 0.02 0.03 790.50 957.35 + pbe_lsd_eval 2300 15.0 790.49 957.33 790.49 957.33 + x_to_yz 24300 17.2 133.86 166.93 723.35 771.67 + yz_to_x 18670 16.1 59.73 69.38 579.79 769.32 + mp_waitall_1 7166122 15.7 546.35 682.57 546.35 682.57 + ot_mini 2270 11.0 0.02 0.02 673.33 680.52 + mp_waitany 1097160 14.0 456.13 629.91 456.13 629.91 + potential_pw2rs 2360 12.9 0.35 0.40 556.79 558.53 + qs_ot_get_p 4664 10.9 0.03 0.04 507.31 535.71 + rs_pw_transfer_RS2PW_400 4660 12.0 101.79 122.02 364.73 484.40 + qs_ot_get_derivative 2300 12.0 0.02 0.03 454.74 460.18 + init_scf_loop 62 7.0 0.00 0.00 392.79 392.85 + multiply_cannon_metrocomm3 767388 14.8 2.24 2.41 146.60 367.18 + make_m2s 127898 13.8 3.06 3.30 356.57 366.00 + pw_scatter_p 31380 16.3 289.41 337.74 289.41 337.74 + make_images 127898 14.8 6.82 7.13 305.78 314.93 + qs_ot_p2m_diag 3439 12.0 8.47 11.44 302.75 307.38 + mp_sum_d 173902 14.2 151.47 282.75 151.47 282.75 + multiply_cannon_metrocomm1 767388 14.8 1.40 1.59 172.30 276.40 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 2203 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2021-12-17 15:52:44.827 + ***** ** *** *** ** PROGRAM RAN ON c51-010 + ** **** ****** PROGRAM RAN BY jyhu + ***** ** ** ** ** PROGRAM PROCESS ID 3901 + **** ** ******* ** PROGRAM STOPPED IN /data/jyhu/1-CP2K/1-cubic-CoO/2-cut-1 + 11/1-O-term/5-Deep-auto/dpworkdir/8db + 970e2ea4e8493bb49cc742c6c726c94a951e7 + /01.reftraj From 28f7bb5121e6978fc58c21d045fb2ee658d16947 Mon Sep 17 00:00:00 2001 From: robinzyb Date: Wed, 5 Apr 2023 16:22:20 +0800 Subject: [PATCH 3/4] change cp2k parser float precision from float32 to float64 --- dpdata/cp2k/output.py | 38 ++++++++---------- tests/.coverage | Bin 0 -> 69632 bytes tests/cp2k/aimd/deepmd/set.000/box.npy | Bin 1208 -> 2288 bytes tests/cp2k/aimd/deepmd/set.000/coord.npy | Bin 192008 -> 383888 bytes tests/cp2k/aimd/deepmd/set.000/energy.npy | Bin 248 -> 368 bytes tests/cp2k/aimd/deepmd/set.000/force.npy | Bin 192008 -> 383888 bytes tests/cp2k/aimd_stress/deepmd/box.raw | 1 - tests/cp2k/aimd_stress/deepmd/coord.raw | 1 - tests/cp2k/aimd_stress/deepmd/energy.raw | 1 - tests/cp2k/aimd_stress/deepmd/force.raw | 1 - tests/cp2k/aimd_stress/deepmd/set.000/box.npy | Bin 0 -> 200 bytes .../cp2k/aimd_stress/deepmd/set.000/coord.npy | Bin 0 -> 248 bytes .../aimd_stress/deepmd/set.000/energy.npy | Bin 0 -> 136 bytes .../cp2k/aimd_stress/deepmd/set.000/force.npy | Bin 0 -> 248 bytes .../aimd_stress/deepmd/set.000/virial.npy | Bin 0 -> 200 bytes tests/cp2k/aimd_stress/deepmd/type.raw | 5 +++ tests/cp2k/aimd_stress/deepmd/type_map.raw | 2 + tests/cp2k/aimd_stress/deepmd/virial.raw | 1 - .../deepmd/set.000/box.npy | Bin 164 -> 200 bytes .../deepmd/set.000/coord.npy | Bin 488 -> 848 bytes .../deepmd/set.000/energy.npy | Bin 132 -> 136 bytes .../deepmd/set.000/force.npy | Bin 488 -> 848 bytes .../deepmd/set.000/virial.npy | Bin 164 -> 200 bytes .../deepmd/set.000/box.npy | Bin 164 -> 200 bytes .../deepmd/set.000/coord.npy | Bin 7340 -> 14552 bytes .../deepmd/set.000/energy.npy | Bin 132 -> 136 bytes .../deepmd/set.000/force.npy | Bin 7340 -> 14552 bytes .../deepmd/set.000/virial.npy | Bin 164 -> 200 bytes .../cp2k_normal_output/deepmd/set.000/box.npy | Bin 164 -> 200 bytes .../deepmd/set.000/coord.npy | Bin 488 -> 848 bytes .../deepmd/set.000/energy.npy | Bin 132 -> 136 bytes .../deepmd/set.000/force.npy | Bin 488 -> 848 bytes .../deepmd/set.000/virial.npy | Bin 164 -> 200 bytes tests/test_cp2k_aimd_output.py | 15 +------ 34 files changed, 25 insertions(+), 40 deletions(-) create mode 100644 tests/.coverage delete mode 100644 tests/cp2k/aimd_stress/deepmd/box.raw delete mode 100644 tests/cp2k/aimd_stress/deepmd/coord.raw delete mode 100644 tests/cp2k/aimd_stress/deepmd/energy.raw delete mode 100644 tests/cp2k/aimd_stress/deepmd/force.raw create mode 100644 tests/cp2k/aimd_stress/deepmd/set.000/box.npy create mode 100644 tests/cp2k/aimd_stress/deepmd/set.000/coord.npy create mode 100644 tests/cp2k/aimd_stress/deepmd/set.000/energy.npy create mode 100644 tests/cp2k/aimd_stress/deepmd/set.000/force.npy create mode 100644 tests/cp2k/aimd_stress/deepmd/set.000/virial.npy create mode 100644 tests/cp2k/aimd_stress/deepmd/type.raw create mode 100644 tests/cp2k/aimd_stress/deepmd/type_map.raw delete mode 100644 tests/cp2k/aimd_stress/deepmd/virial.raw diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 9c413f34d..ca23b1024 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -2,12 +2,8 @@ import re from collections import OrderedDict - -from .cell import cell_to_low_triangle -from ..unit import EnergyConversion, LengthConversion, ForceConversion, PressureConversion - - import numpy as np +import math from ..unit import ( @@ -18,7 +14,6 @@ ) from .cell import cell_to_low_triangle -# %% AU_TO_ANG = LengthConversion("bohr", "angstrom").value() AU_TO_EV = EnergyConversion("hartree", "eV").value() AU_TO_EV_EVERY_ANG = ForceConversion("hartree/bohr", "eV/angstrom").value() @@ -70,7 +65,7 @@ def __next__(self): # assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') # assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') # assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') - assert log_info_dict["energies"] == xyz_info_dict["energies"], ( + assert math.isclose(log_info_dict["energies"], xyz_info_dict["energies"], abs_tol=1.0e-6), ( log_info_dict["energies"], xyz_info_dict["energies"], "There may be errors in the file", @@ -264,7 +259,7 @@ def handle_single_log_frame(self, lines): [cell_bx, cell_by, cell_bz], [cell_cx, cell_cy, cell_cz], ] - ).astype("float32") + ).astype("float64") if atomic_kinds: self.atomic_kinds = atomic_kinds # print(self.atomic_kinds) @@ -306,7 +301,7 @@ def handle_single_log_frame(self, lines): GPa = PressureConversion("eV/angstrom^3", "GPa").value() if stress: stress = np.array(stress) - stress = stress.astype("float32") + stress = stress.astype("float64") stress = stress[np.newaxis, :, :] # stress to virial conversion, default unit in cp2k is GPa # note the stress is virial = stress * volume @@ -321,11 +316,11 @@ def handle_single_log_frame(self, lines): info_dict["atom_numbs"] = atom_numbs info_dict["atom_types"] = np.asarray(atom_types_idx_list) info_dict["print_level"] = self.print_level - info_dict["cells"] = np.asarray([self.cell]).astype("float32") - info_dict["energies"] = np.asarray([energy]).astype("float32") - info_dict["forces"] = np.asarray([forces_list]).astype("float32") + info_dict["cells"] = np.asarray([self.cell]).astype("float64") + info_dict["energies"] = np.asarray([energy]).astype("float64") + info_dict["forces"] = np.asarray([forces_list]).astype("float64") if virial is not None: - info_dict["virials"] = np.asarray([virial]).astype("float32") + info_dict["virials"] = np.asarray([virial]).astype("float64") return info_dict def handle_single_xyz_frame(self, lines): @@ -344,7 +339,7 @@ def handle_single_xyz_frame(self, lines): energy = 0 if prop_dict.get("E"): energy = float(prop_dict.get("E")) * AU_TO_EV - # info_dict['energies'] = np.array([prop_dict['E']]).astype('float32') + # info_dict['energies'] = np.array([prop_dict['E']]).astype('float64') element_index = -1 element_dict = OrderedDict() @@ -371,8 +366,8 @@ def handle_single_xyz_frame(self, lines): # info_dict['atom_names'] = atom_names # info_dict['atom_numbs'] = atom_numbs # info_dict['atom_types'] = np.asarray(atom_types_list) - info_dict["coords"] = np.asarray([coords_list]).astype("float32") - info_dict["energies"] = np.array([energy]).astype("float32") + info_dict["coords"] = np.asarray([coords_list]).astype("float64") + info_dict["energies"] = np.array([energy]).astype("float64") info_dict["orig"] = np.zeros(3) return info_dict @@ -399,6 +394,7 @@ def get_frames(fname): content = fp.read() count = content.count("SCF run converged") if count == 0: + fp.close() return [], [], [], [], [], [], [], None # search duplicated header @@ -457,10 +453,10 @@ def get_frames(fname): # conver to float array and add extra dimension for nframes cell = np.array(cell) - cell = cell.astype("float32") + cell = cell.astype("float64") cell = cell[np.newaxis, :, :] coord = np.array(coord) - coord = coord.astype("float32") + coord = coord.astype("float64") coord = coord[np.newaxis, :, :] atom_symbol_idx_list = np.array(atom_symbol_idx_list) atom_symbol_idx_list = atom_symbol_idx_list.astype(int) @@ -468,13 +464,13 @@ def get_frames(fname): atom_symbol_list = np.array(atom_symbol_list) atom_symbol_list = atom_symbol_list[atom_symbol_idx_list] force = np.array(force) - force = force.astype("float32") + force = force.astype("float64") force = force[np.newaxis, :, :] # virial is not necessary if stress: stress = np.array(stress) - stress = stress.astype("float32") + stress = stress.astype("float64") stress = stress[np.newaxis, :, :] # stress to virial conversion, default unit in cp2k is GPa # note the stress is virial = stress * volume @@ -486,7 +482,7 @@ def get_frames(fname): force = force * eV / angstrom # energy unit conversion, default unit in cp2k is hartree energy = float(energy) * eV - energy = np.array(energy).astype("float32") + energy = np.array(energy).astype("float64") energy = energy[np.newaxis] tmp_names, symbol_idx = np.unique(atom_symbol_list, return_index=True) diff --git a/tests/.coverage b/tests/.coverage new file mode 100644 index 0000000000000000000000000000000000000000..dd0aa252ce6412048c022809ba90d1f61e725b32 GIT binary patch literal 69632 zcmeI52~-@%nSiUihqhYHhY-4e$S>O1 zn`b-8#�P+H7{co2(V@dJ`W}1iPEWvXlth*-hd@$J->ru`MGDTL?2u@831kFzE10 z&C5PN$JLMF@9Y2Tudn{9uCD5yx&77+uApdc_xjzApm`ZeMht^&W-~&_0H0a#Q5FrX zsFV$mOx*g-Rt>16{f{PLD>ACTfrNWa+k|4{KbS0rH;g-VUo$+VxnI`>2k1fxPy&=XUwc2}2Zc6pqxHb>Cq=`aU7Mdj>JKy=DiJlF@15KAp6?g~bCfDzHv;gQcU7sS*H&3>_6^oyQ0F%b2lz~wB|7ar)< zYtmCwnS&zElf&Nze});kfgRIXS=$bV+Pr?J?0u`>;c4p>14U-XR1Vv`;ODMjG`D`Q z+Y18MKxn-#nG8ozJX@! z^q6uxIOp*ySf>@`q(K?`>N{%--0E;OVCtZL+iAgSoZK+d4DWaKr>es36c5D5tfD zJZ*AS3CMY9^X?S=jt;RTb~M^7eA}9bP zZNEmPNuM)^>5tY3xm}V!Ni#Ab@0qRw*IWqxboYIZV5j+d-{sxlcz%*Py>8CU9G6|N 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self.system_2 = dpdata.LabeledSystem('cp2k/aimd/deepmd', fmt='deepmd/npy') -======= self.system_1 = dpdata.LabeledSystem("cp2k/aimd", fmt="cp2k/aimd_output") self.system_2 = dpdata.LabeledSystem("cp2k/aimd/deepmd", fmt="deepmd/npy") ->>>>>>> upstream/devel self.places = 6 self.e_places = 6 self.f_places = 6 self.v_places = 4 -<<<<<<< HEAD -#class TestCp2kAimdRestartOutput(unittest.TestCase, CompLabeledSys): -======= class TestCp2kAimdStressOutput(unittest.TestCase, CompLabeledSys): def setUp(self): self.system_1 = dpdata.LabeledSystem("cp2k/aimd_stress", fmt="cp2k/aimd_output") self.system_2 = dpdata.LabeledSystem( - "cp2k/aimd_stress/deepmd", fmt="deepmd/raw" + "cp2k/aimd_stress/deepmd", fmt="deepmd/npy" ) self.places = 6 self.e_places = 6 @@ -39,7 +31,6 @@ def setUp(self): # class TestCp2kAimdRestartOutput(unittest.TestCase, CompLabeledSys): ->>>>>>> upstream/devel # def setUp(self): # self.system_1 = dpdata.LabeledSystem('cp2k/restart_aimd',fmt='cp2k/aimd_output', restart=True) # self.system_2 = dpdata.LabeledSystem('cp2k/restart_aimd/deepmd', fmt='deepmd/raw') @@ -48,11 +39,7 @@ def setUp(self): # self.f_places = 6 # self.v_places = 4 # -<<<<<<< HEAD -#class TestCp2kAimdOutputError(unittest.TestCase): -======= # class TestCp2kAimdOutputError(unittest.TestCase): ->>>>>>> upstream/devel # def setUp(self): # pass # From 430925901e937244d386c91667bdc3421323e4d1 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 5 Apr 2023 08:36:19 +0000 Subject: [PATCH 4/4] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpdata/cp2k/output.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index ca23b1024..04bd000da 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -1,10 +1,9 @@ # %% +import math import re from collections import OrderedDict import numpy as np -import math - from ..unit import ( EnergyConversion, @@ -41,7 +40,7 @@ def __init__(self, log_file_name, xyz_file_name, restart=False): self.cell = None self.print_level = None - + self.atomic_kinds = None if self.restart_flag: @@ -65,7 +64,9 @@ def __next__(self): # assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') # assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') # assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') - assert math.isclose(log_info_dict["energies"], xyz_info_dict["energies"], abs_tol=1.0e-6), ( + assert math.isclose( + log_info_dict["energies"], xyz_info_dict["energies"], abs_tol=1.0e-6 + ), ( log_info_dict["energies"], xyz_info_dict["energies"], "There may be errors in the file",