diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py index 66604c89..b6500551 100644 --- a/dpdata/abacus/relax.py +++ b/dpdata/abacus/relax.py @@ -1,5 +1,6 @@ from __future__ import annotations +import glob import os import numpy as np @@ -31,7 +32,23 @@ def get_log_file(fname, inlines): return logf -def get_coords_from_log(loglines, natoms): +def get_relax_stru_files(output_dir): + """Find the STRU files in the output directory. + + Args: + output_dir (str): output directory + + Returns + ------- + strus: list of STRU files + + example: + ["STRU_ION1_D", "STRU_ION2_D"] + """ + return glob.glob(os.path.join(output_dir, "STRU_ION*_D")) + + +def get_coords_from_log(loglines, natoms, stru_files=None): """NOTICE: unit of coords and cells is Angstrom order: coordinate @@ -72,7 +89,12 @@ def get_coords_from_log(loglines, natoms): coord_direct.append(False) for k in range(2, 2 + natoms): coords[-1].append( - list(map(lambda x: float(x) * a0, loglines[i + k].split()[1:4])) + list( + map( + lambda x: float(x) * a0 * bohr2ang, + loglines[i + k].split()[1:4], + ) + ) ) else: assert False, "Unrecongnized coordinate type, %s, line:%d" % ( # noqa: UP031 @@ -91,7 +113,12 @@ def get_coords_from_log(loglines, natoms): cells.append([]) for k in range(1, 4): cells[-1].append( - list(map(lambda x: float(x) * a0, loglines[i + k].split()[0:3])) + list( + map( + lambda x: float(x) * a0 * bohr2ang, + loglines[i + k].split()[0:3], + ) + ) ) elif line[1:14] == "final etot is" or "#TOTAL ENERGY#" in line: @@ -101,6 +128,27 @@ def get_coords_from_log(loglines, natoms): # get the energy of current structure energy.append(float(line.split()[-2])) + # in some relax method (like: bfgs_trad), the coordinate is not outputed in running_relax.log + # but if out_stru is true, then STRU_ION*_D will be outputed in OUT.ABACUS + # we should read cell and coord from STRU_ION*_D files + if len(energy) > 1 and len(coords) == 1: + # the energies of all structrues are collected, but coords have only the first structure + if ( + stru_files is not None and len(stru_files) > 1 + ): # if stru_files are not only STRU_ION_D + stru_file_name = [os.path.basename(i) for i in stru_files] + coords = coords[:1] + [np.nan for i in range(len(energy) - 1)] + coord_direct = coord_direct[:1] + [False for i in range(len(energy) - 1)] + cells = cells[:1] + [np.nan for i in range(len(energy) - 1)] + for iframe in range(1, len(energy)): + if f"STRU_ION{iframe}_D" in stru_file_name: + # read the structure from STRU_ION*_D + stru_data = get_frame_from_stru( + stru_files[stru_file_name.index(f"STRU_ION{iframe}_D")] + ) + coords[iframe] = stru_data["coords"][0] + cells[iframe] = stru_data["cells"][0] + force = collect_force(loglines) stress = collect_stress(loglines) @@ -133,7 +181,11 @@ def get_coords_from_log(loglines, natoms): # delete structures whose energy is np.nan for i in range(minl): - if np.isnan(energy[i - minl]): + if ( + np.isnan(energy[i - minl]) + or np.any(np.isnan(coords[i - minl])) + or np.any(np.isnan(cells[i - minl])) + ): del energy[i - minl] del coords[i - minl] del cells[i - minl] @@ -154,10 +206,6 @@ def get_coords_from_log(loglines, natoms): if coord_direct[i]: coords[i] = coords[i].dot(cells[i]) - # transfer bohrium to angstrom - cells *= bohr2ang - coords *= bohr2ang - if len(stress) > 0: virial = np.zeros([len(cells), 3, 3]) for i in range(len(cells)): @@ -191,7 +239,11 @@ def get_frame(fname): with open_file(logf) as f1: lines = f1.readlines() - energy, cells, coords, force, stress, virial = get_coords_from_log(lines, natoms) + relax_stru_files = get_relax_stru_files(os.path.dirname(logf)) + + energy, cells, coords, force, stress, virial = get_coords_from_log( + lines, natoms, stru_files=relax_stru_files + ) magmom, magforce = get_mag_force(lines) diff --git a/tests/abacus.relax.readFromSTRUIOND/INPUT b/tests/abacus.relax.readFromSTRUIOND/INPUT new file mode 100644 index 00000000..fbd0e28e --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/INPUT @@ -0,0 +1,54 @@ +INPUT_PARAMETERS RUNNING ABACUS-DFT + +#Parameters (1.General) +suffix ABACUS # suffix of OUTPUT DIR +nspin 1 # 1/2/4 +symmetry 0 # 0/1 +esolver_type ksdft # ksdft/ofdft/sdft/tddft/lj/dp +dft_functional pbe # lda/pbe/scan/hf/pbe0/hse/libxc +ks_solver genelpa # genelpa/scalapack_avx for lcao, cg/dav for pw +vdw_method none # d3/d3_bj/none + +#Parameters (2.Iteration) +calculation cell-relax # scf/relax/cell-relax/md +ecutwfc 100 # Rydberg, in lcao is for grid density +scf_thr 1e-7 # Rydberg +scf_nmax 100 +#printe 300 # default eq scf_nmax +relax_nmax 30 +relax_method bfgs_trad # cg/bfgs/bfgs_trad/sd/"fire" +force_thr_ev 0.05 +# stress_thr 1 # GPa + +#Parameters (3.Basis) +basis_type lcao # lcao or pw +# kspacing 0.14 0.50 0.14 # replace KPT +gamma_only 1 # 0/1, replace KPT + +#Parameters (4.Smearing) +smearing_method mp # mp/gauss/fixed/mp-n/fd +smearing_sigma 0.008 # Rydberg + +#Parameters (5.Mixing) +mixing_type broyden # pulay/broyden +mixing_ndim 20 +#mixing_beta 0.4 # use default +#mixing_gg0 1.0 # use default + +#Parameters (6.Calculation) +cal_force 1 +cal_stress 1 +#init_chg atomic # atomic/auto/file +#init_wfc atomic # atomic/file +out_stru 1 # print STRU in OUT +out_chg -1 # -1 no, 0 binary, 1 cube, more number as cube prec +out_bandgap 1 +out_mul 1 # print charge and mag of atom in mulliken.txt +# out_wfc_lcao 0 # 0 no, 1 txt, 2 dat + + +# #Parameters (7. Dipole Correction) +# efield_flag 1 # open added potential, if 0, all below useless +# dip_cor_flag 1 # open dipole correction +# efield_dir 1 # direction of dipole correction, 0,1,2 for x,y,z + diff --git a/tests/abacus.relax.readFromSTRUIOND/KPT b/tests/abacus.relax.readFromSTRUIOND/KPT new file mode 100644 index 00000000..c289c015 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D new file mode 100644 index 00000000..96c9d715 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 5.9515362652 -0.0000000000 0.0000000000 + -0.0000000000 5.9515362652 -0.0000000000 + 0.0000000000 -0.0000000000 5.9515362652 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 + 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 + 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D new file mode 100644 index 00000000..7b9b2e6e --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.5556050607 -0.0000000000 0.0000000000 + -0.0000000000 6.5556050607 -0.0000000000 + 0.0000000000 -0.0000000000 6.5556050607 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 + 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 + 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D new file mode 100644 index 00000000..303f76a7 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.3401004195 -0.0000000000 0.0000000000 + -0.0000000000 6.3401004195 -0.0000000000 + 0.0000000000 -0.0000000000 6.3401004195 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 + 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 + 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D new file mode 100644 index 00000000..2292e978 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.1458183424 -0.0000000000 0.0000000000 + -0.0000000000 6.1458183424 -0.0000000000 + 0.0000000000 -0.0000000000 6.1458183424 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 + 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 + 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D new file mode 100644 index 00000000..3ae92756 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.2881167169 -0.0000000039 -0.0000000010 + -0.0000000039 6.2881167169 0.0000000005 + -0.0000000010 0.0000000005 6.2881167191 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 0.0000000081 0.9999999941 0.9999999959 m 1 1 1 + 0.0000000081 0.5000000079 0.5000000109 m 1 1 1 + 0.4999999941 0.9999999941 0.5000000109 m 1 1 1 + 0.4999999941 0.5000000079 0.9999999959 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2499999989 0.2499999990 0.2499999966 m 1 1 1 + 0.2499999989 0.7499999990 0.7499999966 m 1 1 1 + 0.7499999989 0.2499999990 0.7499999966 m 1 1 1 + 0.7499999989 0.7499999990 0.2499999966 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D new file mode 100644 index 00000000..3ae92756 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.2881167169 -0.0000000039 -0.0000000010 + -0.0000000039 6.2881167169 0.0000000005 + -0.0000000010 0.0000000005 6.2881167191 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 0.0000000081 0.9999999941 0.9999999959 m 1 1 1 + 0.0000000081 0.5000000079 0.5000000109 m 1 1 1 + 0.4999999941 0.9999999941 0.5000000109 m 1 1 1 + 0.4999999941 0.5000000079 0.9999999959 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2499999989 0.2499999990 0.2499999966 m 1 1 1 + 0.2499999989 0.7499999990 0.7499999966 m 1 1 1 + 0.7499999989 0.2499999990 0.7499999966 m 1 1 1 + 0.7499999989 0.7499999990 0.2499999966 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log new file mode 100644 index 00000000..21badd96 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log @@ -0,0 +1,2205 @@ + + ABACUS v3.10.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 8eed91df6 (Fri Mar 28 23:14:54 2025 +0800) + + Start Time is Wed Mar 18 16:53:20 2026 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + lattice constant (Bohr) = 1.88972 + lattice constant (Angstrom) = 0.999994 + + READING ATOM TYPE 1 + atom label = Ga + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 4 + + READING ATOM TYPE 2 + atom label = As + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 4 + + TOTAL ATOM NUMBER = 8 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 0.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1283.02 + Volume (A^3) = 190.124 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +5.75018 +0 +0 + +0 +5.75018 +0 + +0 +0 +5.75018 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.173908 -0 +0 + -0 +0.173908 -0 + +0 -0 +0.173908 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8457C + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Ga.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 1 + valence electrons = 13 + lmax = 2 + number of zeta = 3 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is As.PD04.PBE.UPF + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 1 + valence electrons = 5 + lmax = 2 + number of zeta = 2 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 52 + + SETUP THE ELECTRONS NUMBER + electron number of element Ga = 13 + total electron number of element Ga = 52 + electron number of element As = 5 + total electron number of element As = 20 + AUTOSET number of electrons: = 72 + occupied bands = 36 + NLOCAL = 152 + NBANDS = 46 + NBANDS = 46 + NLOCAL = 152 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 3 for Ga: [Ar] 3d10 4s2 4p1 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 72, 72, 72 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 24, 24, 24 ] + nbxx = 1152 + nrxx = 31104 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 173541 + number of sticks = 3761 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 235 10847 + 2 235 10847 + 3 235 10847 + 4 235 10847 + 5 235 10847 + 6 235 10847 + 7 235 10847 + 8 235 10847 + 9 235 10847 + 10 236 10848 + 11 235 10845 + 12 235 10845 + 13 235 10845 + 14 235 10845 + 15 235 10845 + 16 235 10845 + --------------- sum ------------------- + 16 3761 173541 + number of |g| = 937 + max |g| = 36.1716 + min |g| = 0.0302439 + DONE : SETUP UNITCELL Time : 0.287679 (SEC) + + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.8 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_ndim: 20 +----------- Double Check Mixing Parameters End ------------ + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 +K-POINTS REDUCTION ACCORDING TO SYMMETRY + IBZ DIRECT_X DIRECT_Y DIRECT_Z WEIGHT ibz2bz + 1 0.00000000 0.00000000 0.00000000 1.0000 0 + + nkstot now = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + + k-point number in this process = 1 + minimum distributed K point number = 1 + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 0.666801 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 72, 72, 72 ] + number of plane waves = 21823 + number of sticks = 949 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 60 1366 + 2 60 1366 + 3 60 1366 + 4 60 1366 + 5 59 1363 + 6 59 1363 + 7 59 1363 + 8 59 1363 + 9 59 1363 + 10 59 1363 + 11 59 1363 + 12 60 1366 + 13 59 1363 + 14 59 1363 + 15 59 1363 + 16 59 1363 + --------------- sum ------------------- + 16 949 21823 + DONE : INIT PLANEWAVE Time : 0.669999 (SEC) + + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 6 + DONE : LOCAL POTENTIAL Time : 1.0444 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 1 + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8 + longest nonlocal projector rcut (Bohr) = 2.42 + search radius (Bohr) = 16 + searching radius is (Bohr)) = 16 + searching radius unit is (Bohr)) = 1.89 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.47 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -11.5, -11.5, -11.5 ] + max_tau = [ 15.8, 15.8, 15.8 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 18, 18, 18 ] + dimension of extened grid = [ 61, 61, 61 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + init_chg = atomic + DONE : INIT SCF Time : 1.18957 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0865413622657 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.0435818426 -9143.6220173883 + E_Harris -677.0264193668 -9211.4169999259 + E_Fermi 0.4861005725 6.6137375870 + E_bandgap 0.0431395802 0.5869441001 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.038445447507 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.0938280413 -9144.3056519936 + E_Harris -665.5648547737 -9055.4744134646 + E_Fermi 0.5097522961 6.9355357961 + E_bandgap 0.1017270291 1.3840672368 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0217126307367 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1357474073 -9144.8759942277 + E_Harris -674.3525177161 -9175.0367015847 + E_Fermi 0.5048827808 6.8692826403 + E_bandgap 0.0223886655 0.3046134214 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0051361078328 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1381158877 -9144.9082190564 + E_Harris -672.6098309611 -9151.3262318875 + E_Fermi 0.5139418778 6.9925379787 + E_bandgap 0.0155308039 0.2113074274 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0013677997306 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382794107 -9144.9104439011 + E_Harris -672.0521472496 -9143.7385557297 + E_Fermi 0.5146402336 7.0020395976 + E_bandgap 0.0136799655 0.1861254797 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000126746729626 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382930882 -9144.9106299939 + E_Harris -672.1529642232 -9145.1102410260 + E_Fermi 0.5140822653 6.9944480495 + E_bandgap 0.0140958189 0.1917834549 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.45182191791e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931489 -9144.9106308195 + E_Harris -672.1402386367 -9144.9371005390 + E_Fermi 0.5140545870 6.9940714668 + E_bandgap 0.0140579129 0.1912677171 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.24139254201e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931525 -9144.9106308690 + E_Harris -672.1370478420 -9144.8936875503 + E_Fermi 0.5140592190 6.9941344873 + E_bandgap 0.0140473960 0.1911246278 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.80675840161e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931537 -9144.9106308852 + E_Harris -672.1383785950 -9144.9117933734 + E_Fermi 0.5140575019 6.9941111257 + E_bandgap 0.0140515783 0.1911815303 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.7228221476e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931536 -9144.9106308838 + E_Harris -672.1382615653 -9144.9102011029 + E_Fermi 0.5140575295 6.9941115003 + E_bandgap 0.0140512309 0.1911768046 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.40595073363e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931537 -9144.9106308846 + E_KS(sigma->0) -672.1390118992 -9144.9204099192 + E_Harris -672.1382917346 -9144.9106115774 + E_band -19.7584658285 -268.8277190058 + E_one_elec -335.0575004003 -4558.6911630807 + E_Hartree 220.6164277614 3001.6404899600 + E_xc -191.8992756244 -2610.9235905647 + E_Ewald -365.8001011270 -4976.9657043030 + E_entropy(-TS) 0.0021562366 0.0293371038 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5140575126 6.9941112706 + E_bandgap 0.0140513220 0.1911780441 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9144.9106309 eV + EFERMI = 6.9941112706 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (1366 pws) + 1 -8.41359 2.00000 + 2 -8.41359 2.00000 + 3 -8.41359 2.00000 + 4 -8.33958 2.00000 + 5 -8.33958 2.00000 + 6 -8.33958 2.00000 + 7 -8.30605 2.00000 + 8 -8.30605 2.00000 + 9 -8.30605 2.00000 + 10 -8.30036 2.00000 + 11 -8.30036 2.00000 + 12 -8.30036 2.00000 + 13 -8.30036 2.00000 + 14 -8.30036 2.00000 + 15 -8.30036 2.00000 + 16 -8.28725 2.00000 + 17 -8.28725 2.00000 + 18 -8.27555 2.00000 + 19 -8.27555 2.00000 + 20 -8.27555 2.00000 + 21 -5.48440 2.00000 + 22 -3.11221 2.00000 + 23 -3.11221 2.00000 + 24 -3.11221 2.00000 + 25 0.0816474 2.00000 + 26 0.0816474 2.00000 + 27 0.0816474 2.00000 + 28 4.30724 2.00000 + 29 4.30724 2.00000 + 30 4.30724 2.00000 + 31 4.30724 2.00000 + 32 4.30724 2.00000 + 33 4.30724 2.00000 + 34 6.90061 2.00729 + 35 6.90061 2.00729 + 36 6.90061 2.00729 + 37 7.09179 -0.0218816 + 38 8.49879 -7.89964e-83 + 39 8.49879 -7.89964e-83 + 40 8.49879 -7.89964e-83 + 41 8.62851 -1.17240e-86 + 42 8.62851 -1.17240e-86 + 43 8.62851 -1.17240e-86 + 44 10.3908 -2.43652e-86 + 45 10.3908 -2.43652e-86 + 46 10.3908 -2.43652e-86 + + correction force for each atom along direction 1 is -1.91167e-11 + correction force for each atom along direction 2 is 5.96569e-13 + correction force for each atom along direction 3 is -1.53397e-11 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000000000 0.0000000000 0.0000000000 + Ga2 0.0000000000 0.0000000000 0.0000000000 + Ga3 0.0000000000 0.0000000000 0.0000000000 + Ga4 0.0000000000 0.0000000000 0.0000000000 + As1 0.0000000000 0.0000000000 0.0000000000 + As2 0.0000000000 0.0000000000 0.0000000000 + As3 0.0000000000 0.0000000000 0.0000000000 + As4 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 47.2146778307 -0.0000000016 0.0000000001 + -0.0000000016 47.2146778305 -0.0000000021 + 0.0000000001 -0.0000000021 47.2146778309 +---------------------------------------------------------------- + TOTAL-PRESSURE: 47.214678 KBAR + + + Largest gradient in force is 0.000000 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 47.214678 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1422.580572 + Volume (A^3) = 210.804440 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +5.951536 -0.000000 +0.000000 + -0.000000 +5.951536 -0.000000 + +0.000000 -0.000000 +5.951536 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.168024 +0.000000 -0.000000 + +0.000000 +0.168024 +0.000000 + -0.000000 +0.000000 +0.168024 + DONE : SETUP UNITCELL Time : 5.369671 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 2 + ------------------------------------------- + DONE : LOCAL POTENTIAL Time : 5.435645 (SEC) + + + SETUP K-POINTS + nspin = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 5.435725 (SEC) + + NEW-OLD atomic charge density approx. for the potential ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.000 + longest nonlocal projector rcut (Bohr) = 2.420 + search radius (Bohr) = 16.001 + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.890 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.467 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.415, -11.903, -10.415 ] + max_tau = [ 17.855, 16.367, 17.855 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 18, 18, 18 ] + dimension of extened grid = [ 61, 61, 61 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + DONE : INIT SCF Time : 5.567206 (SEC) + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.028151528013 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2209328799 -9146.0350020416 + E_Harris -669.2710408735 -9105.8996622709 + E_Fermi 0.4255956488 5.7905258679 + E_bandgap 0.1296916638 1.7645456107 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.008682720499 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2297017288 -9146.1543083516 + E_Harris -673.2638161903 -9160.2241574129 + E_Fermi 0.4135998737 5.6273149745 + E_bandgap 0.1403567939 1.9096521495 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.002488199304 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308092750 -9146.1693772915 + E_Harris -671.8974989344 -9141.6344574573 + E_Fermi 0.4172449859 5.6769092703 + E_bandgap 0.1365791163 1.8582542092 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000273597778 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308686221 -9146.1701847493 + E_Harris -672.2267615048 -9146.1143045530 + E_Fermi 0.4165254601 5.6671196192 + E_bandgap 0.1372233639 1.8670196484 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000049214932 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308689504 -9146.1701892167 + E_Harris -672.2322217669 -9146.1885952299 + E_Fermi 0.4163939450 5.6653302646 + E_bandgap 0.1372846614 1.8678536426 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000005366883 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308689542 -9146.1701892683 + E_Harris -672.2311174478 -9146.1735701979 + E_Fermi 0.4163669791 5.6649633750 + E_bandgap 0.1372919961 1.8679534373 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000300090 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308689542 -9146.1701892690 + E_Harris -672.2308752525 -9146.1702749615 + E_Fermi 0.4163668297 5.6649613421 + E_bandgap 0.1372917083 1.8679495211 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000048420 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308689543 -9146.1701892692 + E_KS(sigma->0) -672.2288777145 -9146.1430970627 + E_Harris -672.2308656997 -9146.1701449890 + E_band -23.4049818204 -318.4411143433 + E_one_elec -356.5949613456 -4851.7233523899 + E_Hartree 229.3062969743 3119.8722261313 + E_xc -191.5121178657 -2605.6560390208 + E_Ewald -353.4241129981 -4808.5817473702 + E_entropy(-TS) -0.0059737192 -0.0812766195 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.4163669122 5.6649624643 + E_bandgap 0.1372917186 1.8679496614 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9146.17018926916 eV + EFERMI = 5.66496246431 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) + 1 -8.878786 2.000000 + 2 -8.878786 2.000000 + 3 -8.878786 2.000000 + 4 -8.814695 2.000000 + 5 -8.814695 2.000000 + 6 -8.814695 2.000000 + 7 -8.784889 2.000000 + 8 -8.784889 2.000000 + 9 -8.784889 2.000000 + 10 -8.784889 2.000000 + 11 -8.784889 2.000000 + 12 -8.784889 2.000000 + 13 -8.784223 2.000000 + 14 -8.784223 2.000000 + 15 -8.784223 2.000000 + 16 -8.770637 2.000000 + 17 -8.770637 2.000000 + 18 -8.761685 2.000000 + 19 -8.761685 2.000000 + 20 -8.761685 2.000000 + 21 -6.078591 2.000000 + 22 -4.171737 2.000000 + 23 -4.171737 2.000000 + 24 -4.171737 2.000000 + 25 -0.567511 2.000000 + 26 -0.567511 2.000000 + 27 -0.567511 2.000000 + 28 3.418518 2.000000 + 29 3.418518 2.000000 + 30 3.418518 2.000000 + 31 3.418518 2.000000 + 32 3.418518 2.000000 + 33 3.418518 2.000000 + 34 5.247359 2.000001 + 35 5.643041 1.333333 + 36 5.643041 1.333333 + 37 5.643041 1.333333 + 38 7.510991 -0.000000 + 39 7.510991 -0.000000 + 40 7.510991 -0.000000 + 41 7.561191 -0.000000 + 42 7.561191 -0.000000 + 43 7.561191 -0.000000 + 44 9.252853 -0.000000 + 45 9.252853 -0.000000 + 46 9.252853 -0.000000 + + correction force for each atom along direction 1 is 0.000000 + correction force for each atom along direction 2 is -0.000000 + correction force for each atom along direction 3 is 0.000000 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000010598 0.0000000000 0.0000032646 + Ga2 0.0000010598 0.0000000000 0.0000032647 + Ga3 0.0000010597 0.0000000000 0.0000032647 + Ga4 0.0000010597 0.0000000000 0.0000032646 + As1 -0.0000010597 0.0000000000 -0.0000032646 + As2 -0.0000010597 0.0000000000 -0.0000032646 + As3 -0.0000010597 0.0000000000 -0.0000032646 + As4 -0.0000010597 0.0000000000 -0.0000032646 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 89.5870027141 -0.0000061354 0.0000000342 + -0.0000061354 89.5870027255 -0.0000018451 + 0.0000000342 -0.0000018451 89.5870027142 +---------------------------------------------------------------- + TOTAL-PRESSURE: 89.587003 KBAR + + + Largest gradient in force is 0.000003 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 89.587003 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1901.200702 + Volume (A^3) = 281.728541 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +6.555605 -0.000000 +0.000000 + -0.000000 +6.555605 -0.000000 + +0.000000 -0.000000 +6.555605 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.152541 +0.000000 -0.000000 + +0.000000 +0.152541 +0.000000 + -0.000000 +0.000000 +0.152541 + DONE : SETUP UNITCELL Time : 8.658581 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 3 + ------------------------------------------- + DONE : LOCAL POTENTIAL Time : 9.267121 (SEC) + + + SETUP K-POINTS + nspin = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 9.267201 (SEC) + + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.000 + longest nonlocal projector rcut (Bohr) = 2.420 + search radius (Bohr) = 16.001 + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.890 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.467 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -11.472, -13.111, -11.472 ] + max_tau = [ 19.667, 18.028, 19.667 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 16, 16, 16 ] + dimension of extened grid = [ 57, 57, 57 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + DONE : INIT SCF Time : 9.391946 (SEC) + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.031083819354 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2529387699 -9146.4704645154 + E_Harris -675.9587809220 -9196.8910336730 + E_Fermi 0.2183952316 2.9714195652 + E_bandgap 0.1285287001 1.7487226778 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.010618776733 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2608401850 -9146.5779687835 + E_Harris -671.6134837252 -9137.7702322926 + E_Fermi 0.2256764743 3.0704859555 + E_bandgap 0.1203276786 1.6371420561 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.004026191278 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2623249281 -9146.5981697497 + E_Harris -672.9144902583 -9155.4713342782 + E_Fermi 0.2174469482 2.9585175086 + E_bandgap 0.1239797790 1.6868314312 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000358660268 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625522097 -9146.6012620741 + E_Harris -672.2797738459 -9146.8355744555 + E_Fermi 0.2186191297 2.9744658560 + E_bandgap 0.1228580761 1.6715698797 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000107526969 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521159 -9146.6012607983 + E_Harris -672.2676196813 -9146.6702085627 + E_Fermi 0.2185796585 2.9739288229 + E_bandgap 0.1228428677 1.6713629590 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000010159659 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521229 -9146.6012608929 + E_Harris -672.2623918353 -9146.5990800690 + E_Fermi 0.2185585989 2.9736422923 + E_bandgap 0.1228404529 1.6713301043 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000003973387 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521230 -9146.6012608945 + E_Harris -672.2625293570 -9146.6009511480 + E_Fermi 0.2185544164 2.9735853855 + E_bandgap 0.1228416119 1.6713458740 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000552547 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521231 -9146.6012608959 + E_Harris -672.2625368330 -9146.6010528638 + E_Fermi 0.2185544202 2.9735854375 + E_bandgap 0.1228422620 1.6713547182 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000111830 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521231 -9146.6012608962 + E_Harris -672.2625484110 -9146.6012103902 + E_Fermi 0.2185546277 2.9735882612 + E_bandgap 0.1228422799 1.6713549623 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000007884 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521231 -9146.6012608959 + E_KS(sigma->0) -672.2605608751 -9146.5741685776 + E_Harris -672.2625518034 -9146.6012565462 + E_band -36.4042448608 -495.3051614938 + E_one_elec -409.3757321483 -5569.8425801391 + E_Hartree 248.5886417813 3382.2219863067 + E_xc -190.6117783098 -2593.4062909263 + E_Ewald -320.8577097024 -4365.4930991822 + E_entropy(-TS) -0.0059737439 -0.0812769550 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.2185546280 2.9735882653 + E_bandgap 0.1228422894 1.6713550919 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9146.60126089592 eV + EFERMI = 2.97358826529 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) + 1 -11.490788 2.000000 + 2 -11.490788 2.000000 + 3 -11.490788 2.000000 + 4 -11.472058 2.000000 + 5 -11.472058 2.000000 + 6 -11.472058 2.000000 + 7 -11.462595 2.000000 + 8 -11.462595 2.000000 + 9 -11.462595 2.000000 + 10 -11.462595 2.000000 + 11 -11.462595 2.000000 + 12 -11.462595 2.000000 + 13 -11.462064 2.000000 + 14 -11.462064 2.000000 + 15 -11.462064 2.000000 + 16 -11.458565 2.000000 + 17 -11.458565 2.000000 + 18 -11.455520 2.000000 + 19 -11.455520 2.000000 + 20 -11.455520 2.000000 + 21 -7.421966 2.000000 + 22 -6.404475 2.000000 + 23 -6.404475 2.000000 + 24 -6.404475 2.000000 + 25 -2.371444 2.000000 + 26 -2.371444 2.000000 + 27 -2.371444 2.000000 + 28 0.830049 2.000000 + 29 1.449625 2.000000 + 30 1.449625 2.000000 + 31 1.449625 2.000000 + 32 1.449625 2.000000 + 33 1.449625 2.000000 + 34 1.449625 2.000000 + 35 2.951667 1.333333 + 36 2.951667 1.333333 + 37 2.951667 1.333333 + 38 4.623022 -0.000000 + 39 4.623022 -0.000000 + 40 4.623022 -0.000000 + 41 5.239570 -0.000000 + 42 5.239570 -0.000000 + 43 5.239570 -0.000000 + 44 6.365213 -0.000000 + 45 6.365213 -0.000000 + 46 6.365213 -0.000000 + + correction force for each atom along direction 1 is 0.000000 + correction force for each atom along direction 2 is -0.000000 + correction force for each atom along direction 3 is 0.000000 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000000000 0.0000000000 0.0000000000 + Ga2 0.0000000000 0.0000000000 0.0000000000 + Ga3 0.0000000000 0.0000000000 0.0000000000 + Ga4 0.0000000000 0.0000000000 0.0000000000 + As1 0.0000000000 0.0000000000 0.0000000000 + As2 0.0000000000 0.0000000000 0.0000000000 + As3 0.0000000000 0.0000000000 0.0000000000 + As4 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -37.1781528091 -0.0000000955 0.0000000235 + -0.0000000955 -37.1781527701 0.0000004621 + 0.0000000235 0.0000004621 -37.1781528534 +---------------------------------------------------------------- + TOTAL-PRESSURE: -37.178153 KBAR + + + Largest gradient in force is 0.000000 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 37.178153 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1719.800340 + Volume (A^3) = 254.847812 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +6.340100 -0.000000 +0.000000 + -0.000000 +6.340100 -0.000000 + +0.000000 -0.000000 +6.340100 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.157726 +0.000000 -0.000000 + +0.000000 +0.157726 +0.000000 + -0.000000 +0.000000 +0.157726 + DONE : SETUP UNITCELL Time : 12.320176 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 4 + ------------------------------------------- + DONE : LOCAL POTENTIAL Time : 12.432541 (SEC) + + + SETUP K-POINTS + nspin = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 12.432625 (SEC) + + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.000 + longest nonlocal projector rcut (Bohr) = 2.420 + search radius (Bohr) = 16.001 + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.890 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.467 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -11.095, -12.680, -11.095 ] + max_tau = [ 19.020, 17.435, 19.020 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 17, 17, 17 ] + dimension of extened grid = [ 59, 59, 59 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + DONE : INIT SCF Time : 12.559047 (SEC) + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.015062009076 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2932768344 -9147.0192920398 + E_Harris -670.9969388946 -9129.3817095245 + E_Fermi 0.2681268712 3.6480532353 + E_bandgap 0.1317408459 1.7924261633 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.004665867228 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2939608181 -9147.0285981144 + E_Harris -671.8553023236 -9141.0603431134 + E_Fermi 0.2764106667 3.7607600557 + E_bandgap 0.1315105423 1.7892927219 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000676289660 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940091999 -9147.0292563828 + E_Harris -672.2857039281 -9146.9162573626 + E_Fermi 0.2793973747 3.8013963015 + E_bandgap 0.1318994339 1.7945838639 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000179250523 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940107362 -9147.0292772852 + E_Harris -672.2721982785 -9146.7325035735 + E_Fermi 0.2798953963 3.8081722340 + E_bandgap 0.1317985872 1.7932117740 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000012767674 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110926 -9147.0292821348 + E_Harris -672.2942594965 -9147.0326618431 + E_Fermi 0.2798327642 3.8073200797 + E_bandgap 0.1318517056 1.7939344871 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000003056372 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110929 -9147.0292821387 + E_Harris -672.2942273209 -9147.0322240721 + E_Fermi 0.2798372264 3.8073807914 + E_bandgap 0.1318510246 1.7939252214 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000002320978 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110929 -9147.0292821384 + E_Harris -672.2940012038 -9147.0291475912 + E_Fermi 0.2798370931 3.8073789775 + E_bandgap 0.1318503028 1.7939154005 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000159477 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110929 -9147.0292821389 + E_Harris -672.2939955746 -9147.0290710016 + E_Fermi 0.2798370901 3.8073789371 + E_bandgap 0.1318506989 1.7939207908 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000019659 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110929 -9147.0292821392 + E_KS(sigma->0) -672.2920198450 -9147.0021898208 + E_Harris -672.2940117679 -9147.0292913225 + E_band -32.2439026801 -438.7008022074 + E_one_elec -391.6056944912 -5328.0688143274 + E_Hartree 241.9741588176 3292.2273286764 + E_xc -190.8926042112 -2597.2271233310 + E_Ewald -331.7638974643 -4513.8793962022 + E_entropy(-TS) -0.0059737439 -0.0812769550 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.2798371107 3.8073792179 + E_bandgap 0.1318507208 1.7939210887 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9147.02928213916 eV + EFERMI = 3.80737921789 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) + 1 -10.639491 2.000000 + 2 -10.639491 2.000000 + 3 -10.639491 2.000000 + 4 -10.610227 2.000000 + 5 -10.610227 2.000000 + 6 -10.610227 2.000000 + 7 -10.595937 2.000000 + 8 -10.595937 2.000000 + 9 -10.595937 2.000000 + 10 -10.595937 2.000000 + 11 -10.595937 2.000000 + 12 -10.595937 2.000000 + 13 -10.594814 2.000000 + 14 -10.594814 2.000000 + 15 -10.594814 2.000000 + 16 -10.589159 2.000000 + 17 -10.589159 2.000000 + 18 -10.584665 2.000000 + 19 -10.584665 2.000000 + 20 -10.584665 2.000000 + 21 -6.980248 2.000000 + 22 -5.696348 2.000000 + 23 -5.696348 2.000000 + 24 -5.696348 2.000000 + 25 -1.794606 2.000000 + 26 -1.794606 2.000000 + 27 -1.794606 2.000000 + 28 2.063296 2.000000 + 29 2.063296 2.000000 + 30 2.063296 2.000000 + 31 2.063296 2.000000 + 32 2.063296 2.000000 + 33 2.063296 2.000000 + 34 2.193554 2.000000 + 35 3.785458 1.333333 + 36 3.785458 1.333333 + 37 3.785458 1.333333 + 38 5.579379 -0.000000 + 39 5.579379 -0.000000 + 40 5.579379 -0.000000 + 41 5.985288 -0.000000 + 42 5.985288 -0.000000 + 43 5.985288 -0.000000 + 44 7.282546 -0.000000 + 45 7.282546 -0.000000 + 46 7.282546 -0.000000 + + correction force for each atom along direction 1 is 0.000000 + correction force for each atom along direction 2 is 0.000000 + correction force for each atom along direction 3 is 0.000000 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000000000 0.0000000000 0.0000000000 + Ga2 0.0000000000 0.0000000000 0.0000000000 + Ga3 0.0000000000 0.0000000000 0.0000000000 + Ga4 0.0000000000 0.0000000000 0.0000000000 + As1 0.0000000000 0.0000000000 0.0000000000 + As2 0.0000000000 0.0000000000 0.0000000000 + As3 0.0000000000 0.0000000000 0.0000000000 + As4 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -10.9460411462 -0.0000002380 -0.0000000253 + -0.0000002380 -10.9460411099 0.0000003132 + -0.0000000253 0.0000003132 -10.9460412642 +---------------------------------------------------------------- + TOTAL-PRESSURE: -10.946041 KBAR + + + Largest gradient in force is 0.000000 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 10.946041 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1566.494154 + Volume (A^3) = 232.130207 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +6.145818 -0.000000 +0.000000 + -0.000000 +6.145818 -0.000000 + +0.000000 -0.000000 +6.145818 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.162712 +0.000000 -0.000000 + +0.000000 +0.162712 +0.000000 + -0.000000 +0.000000 +0.162712 + DONE : SETUP UNITCELL Time : 15.105469 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 5 + ------------------------------------------- + DONE : LOCAL POTENTIAL Time : 15.171984 (SEC) + + + SETUP K-POINTS + nspin = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 15.172057 (SEC) + + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.000 + longest nonlocal projector rcut (Bohr) = 2.420 + search radius (Bohr) = 16.001 + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.890 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.467 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.755, -12.292, -10.755 ] + max_tau = [ 18.437, 16.901, 18.437 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 17, 17, 17 ] + dimension of extened grid = [ 59, 59, 59 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + DONE : INIT SCF Time : 15.295685 (SEC) + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000767710919 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865261188 -9146.9274438421 + E_Harris -672.3671338857 -9148.0241687740 + E_Fermi 0.3433127767 4.6710099599 + E_bandgap 0.1367537058 1.8606296208 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000217405028 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865325993 -9146.9275320134 + E_Harris -672.2551241115 -9146.5001976129 + E_Fermi 0.3435404987 4.6741082765 + E_bandgap 0.1365250778 1.8575189783 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000072081291 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865335744 -9146.9275452802 + E_Harris -672.2950117875 -9147.0428972868 + E_Fermi 0.3434460052 4.6728226267 + E_bandgap 0.1366170211 1.8587699309 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000005801681 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336279 -9146.9275460081 + E_Harris -672.2863457442 -9146.9249897195 + E_Fermi 0.3434744905 4.6732101889 + E_bandgap 0.1365957633 1.8584807037 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000929631 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336280 -9146.9275460087 + E_Harris -672.2865856982 -9146.9282544604 + E_Fermi 0.3434770966 4.6732456463 + E_bandgap 0.1365955491 1.8584777898 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000234047 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336280 -9146.9275460089 + E_Harris -672.2865177780 -9146.9273303587 + E_Fermi 0.3434778491 4.6732558849 + E_bandgap 0.1365951920 1.8584729300 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000231122 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336280 -9146.9275460089 + E_Harris -672.2865303422 -9146.9275013043 + E_Fermi 0.3434778651 4.6732561024 + E_bandgap 0.1365951963 1.8584729887 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000006944 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336280 -9146.9275460088 + E_KS(sigma->0) -672.2845423800 -9146.9004536904 + E_Harris -672.2865337531 -9146.9275477110 + E_band -28.0493504469 -381.6309912761 + E_one_elec -374.6210107670 -5096.9803369503 + E_Hartree 235.7758077332 3207.8944357234 + E_xc -191.1837138100 -2601.1878726177 + E_Ewald -342.2516430402 -4656.5724952092 + E_entropy(-TS) -0.0059737439 -0.0812769550 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.3434778683 4.6732561452 + E_bandgap 0.1365952405 1.8584735908 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9146.92754600876 eV + EFERMI = 4.67325614517 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) + 1 -9.794789 2.000000 + 2 -9.794789 2.000000 + 3 -9.794789 2.000000 + 4 -9.751279 2.000000 + 5 -9.751279 2.000000 + 6 -9.751279 2.000000 + 7 -9.730601 2.000000 + 8 -9.730601 2.000000 + 9 -9.730601 2.000000 + 10 -9.730601 2.000000 + 11 -9.730601 2.000000 + 12 -9.730601 2.000000 + 13 -9.729313 2.000000 + 14 -9.729313 2.000000 + 15 -9.729313 2.000000 + 16 -9.720560 2.000000 + 17 -9.720560 2.000000 + 18 -9.714202 2.000000 + 19 -9.714202 2.000000 + 20 -9.714202 2.000000 + 21 -6.547818 2.000000 + 22 -4.977339 2.000000 + 23 -4.977339 2.000000 + 24 -4.977339 2.000000 + 25 -1.214250 2.000000 + 26 -1.214250 2.000000 + 27 -1.214250 2.000000 + 28 2.696889 2.000000 + 29 2.696889 2.000000 + 30 2.696889 2.000000 + 31 2.696889 2.000000 + 32 2.696889 2.000000 + 33 2.696889 2.000000 + 34 3.616561 2.000000 + 35 4.651334 1.333333 + 36 4.651334 1.333333 + 37 4.651334 1.333333 + 38 6.509808 -0.000000 + 39 6.509808 -0.000000 + 40 6.509808 -0.000000 + 41 6.732961 -0.000000 + 42 6.732961 -0.000000 + 43 6.732961 -0.000000 + 44 8.212508 -0.000000 + 45 8.212508 -0.000000 + 46 8.212508 -0.000000 + + correction force for each atom along direction 1 is 0.000000 + correction force for each atom along direction 2 is 0.000000 + correction force for each atom along direction 3 is 0.000000 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000008385 -0.0000006079 -0.0000004176 + Ga2 0.0000008385 0.0000008148 0.0000011252 + Ga3 -0.0000006113 -0.0000006079 0.0000011252 + Ga4 -0.0000006113 0.0000008148 -0.0000004176 + As1 0.0000000000 0.0000000000 -0.0000003538 + As2 0.0000000000 0.0000000000 -0.0000003538 + As3 0.0000000000 0.0000000000 -0.0000003538 + As4 0.0000000000 0.0000000000 -0.0000003538 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 28.7895619386 -0.0000005856 -0.0000001529 + -0.0000005856 28.7895619371 0.0000000846 + -0.0000001529 0.0000000846 28.7895622695 +---------------------------------------------------------------- + TOTAL-PRESSURE: 28.789562 KBAR + + + Largest gradient in force is 0.000001 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 28.789562 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 0.0000000081 0.9999999941 0.9999999959 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 0.0000000081 0.5000000079 0.5000000109 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.4999999941 0.9999999941 0.5000000109 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.4999999941 0.5000000079 0.9999999959 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2499999989 0.2499999990 0.2499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2499999989 0.7499999990 0.7499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7499999989 0.2499999990 0.7499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7499999989 0.7499999990 0.2499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1677.843321 + Volume (A^3) = 248.630431 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +6.288117 -0.000000 -0.000000 + -0.000000 +6.288117 +0.000000 + -0.000000 +0.000000 +6.288117 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.159030 +0.000000 +0.000000 + +0.000000 +0.159030 -0.000000 + +0.000000 -0.000000 +0.159030 + DONE : SETUP UNITCELL Time : 18.627632 (SEC) + + + + -------------------------------------------- + !FINAL_ETOT_IS -9146.9275460087646934 eV + -------------------------------------------- + + +TIME STATISTICS +---------------------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------------------------- + total 18.67 45 0.41 100.00 + Driver reading 0.13 1 0.13 0.67 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 18.54 1 18.54 99.33 + UnitCell check_tau 0.00 1 0.00 0.00 + ESolver_KS_LCAO before_all_runners 0.87 1 0.87 4.65 + PW_Basis_Sup setuptransform 0.01 1 0.01 0.05 + PW_Basis_Sup distributeg 0.00 1 0.00 0.01 + mymath heapsort 0.01 7 0.00 0.04 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + PW_Basis_K setuptransform 0.00 1 0.00 0.01 + PW_Basis_K distributeg 0.00 1 0.00 0.01 + PW_Basis setup_struc_factor 0.01 5 0.00 0.08 + NOrbital_Lm extra_uniform 0.08 12 0.01 0.41 + Mathzone_Add1 SplineD2 0.00 12 0.00 0.00 + Mathzone_Add1 Cubic_Spline_Interpolation 0.01 12 0.00 0.03 + Mathzone_Add1 Uni_Deriv_Phi 0.07 12 0.01 0.36 + ppcell_vl init_vloc 0.19 5 0.04 1.04 + Ions opt_ions 17.61 1 17.61 94.33 + ESolver_KS_LCAO runner 13.33 5 2.67 71.39 + ESolver_KS_LCAO before_scf 0.82 5 0.16 4.38 + atom_arrange search 0.00 5 0.00 0.00 + atom_arrange grid_d.init 0.00 5 0.00 0.00 + Grid Construct_Adjacent_expand 0.00 5 0.00 0.00 + Grid Construct_Adjacent_expand_periodic 0.00 40 0.00 0.00 + Grid_Technique init 0.11 5 0.02 0.58 + Grid_BigCell grid_expansion_index 0.03 10 0.00 0.16 + Grid_Driver Find_atom 0.00 400 0.00 0.01 + Record_adj for_2d 0.00 5 0.00 0.00 + LCAO_domain grid_prepare 0.00 5 0.00 0.00 + OverlapNew initialize_SR 0.00 5 0.00 0.01 + EkineticNew initialize_HR 0.00 5 0.00 0.00 + NonlocalNew initialize_HR 0.00 5 0.00 0.02 + Veff initialize_HR 0.00 5 0.00 0.00 + Charge set_rho_core 0.21 5 0.04 1.12 + PW_Basis_Sup recip2real 0.20 371 0.00 1.09 + PW_Basis_Sup gathers_scatterp 0.09 371 0.00 0.50 + Charge atomic_rho 0.41 10 0.04 2.22 + Potential init_pot 0.09 5 0.02 0.49 + Potential update_from_charge 0.87 51 0.02 4.66 + Potential cal_fixed_v 0.00 5 0.00 0.02 + PotLocal cal_fixed_v 0.00 5 0.00 0.02 + Potential cal_v_eff 0.86 51 0.02 4.63 + H_Hartree_pw v_hartree 0.07 51 0.00 0.38 + PW_Basis_Sup real2recip 0.22 437 0.00 1.15 + PW_Basis_Sup gatherp_scatters 0.10 437 0.00 0.54 + PotXC cal_v_eff 0.79 51 0.02 4.22 + XC_Functional v_xc 0.94 61 0.02 5.02 + Potential interpolate_vrs 0.00 51 0.00 0.01 + H_Ewald_pw compute_ewald 0.00 5 0.00 0.01 + HSolverLCAO solve 10.32 46 0.22 55.28 + HamiltLCAO updateHk 5.12 46 0.11 27.41 + OperatorLCAO init 4.78 138 0.03 25.63 + OverlapNew calculate_SR 0.13 5 0.03 0.69 + OverlapNew contributeHk 0.00 5 0.00 0.00 + EkineticNew contributeHR 0.13 46 0.00 0.69 + EkineticNew calculate_HR 0.13 5 0.03 0.69 + NonlocalNew contributeHR 0.20 46 0.00 1.09 + NonlocalNew calculate_HR 0.20 5 0.04 1.08 + Veff contributeHR 4.65 46 0.10 24.93 + Gint_interface cal_gint 9.68 97 0.10 51.87 + Gint_interface cal_gint_vlocal 4.35 46 0.09 23.30 + Gint_Tools cal_psir_ylm 2.15 105984 0.00 11.52 + Gint_Gamma transfer_pvpR 0.30 46 0.01 1.61 + OperatorLCAO contributeHk 0.00 46 0.00 0.00 + HSolverLCAO hamiltSolvePsiK 0.33 46 0.01 1.76 + OperatorLCAO get_hs_pointers 0.00 51 0.00 0.00 + DiagoElpa elpa_solve 0.28 46 0.01 1.53 + elecstate cal_dm 0.02 51 0.00 0.13 + psiMulPsiMpi pdgemm 0.02 51 0.00 0.12 + DensityMatrix cal_DMR 0.00 50 0.00 0.00 + ElecStateLCAO psiToRho 4.85 46 0.11 25.98 + Gint transfer_DMR 0.03 46 0.00 0.18 + Gint_interface cal_gint_rho 4.27 46 0.09 22.85 + Charge_Mixing get_drho 0.00 46 0.00 0.02 + Charge mix_rho 0.09 41 0.00 0.50 + Charge Broyden_mixing 0.02 41 0.00 0.12 + ESolver_KS_LCAO after_scf 1.29 5 0.26 6.89 + ESolver_KS_LCAO out_deepks_labels 0.00 5 0.00 0.00 + LCAO_Deepks_Interface out_deepks_labels 6.35 3 2.12 34.00 + ESolver_KS_LCAO cal_force 3.56 5 0.71 19.09 + Force_Stress_LCAO getForceStress 3.56 5 0.71 19.09 + Forces cal_force_loc 0.02 5 0.00 0.09 + Forces cal_force_ew 0.01 5 0.00 0.07 + Forces cal_force_cc 0.31 5 0.06 1.65 + Forces cal_force_scc 0.24 5 0.05 1.27 + Stress_Func stress_loc 0.35 5 0.07 1.89 + Stress_Func stress_har 0.00 5 0.00 0.02 + Stress_Func stress_ewa 0.01 5 0.00 0.08 + Stress_Func stress_cc 0.64 5 0.13 3.41 + Stress_Func stress_gga 0.05 5 0.01 0.27 + Force_LCAO ftable 1.39 5 0.28 7.44 + Force_LCAO allocate 0.28 5 0.06 1.52 + LCAO_domain build_ST_new 0.28 10 0.03 1.52 + Force_LCAO cal_pulay_fs_center2 0.00 10 0.00 0.00 + Gint_interface cal_gint_force 1.07 5 0.21 5.71 + Gint_Tools cal_dpsir_ylm 0.37 5760 0.00 1.99 + Gint_Tools cal_dpsirr_ylm 0.09 5760 0.00 0.46 + NonlocalNew cal_force_stress 0.54 5 0.11 2.90 + ESolver_KS_LCAO cal_stress 0.00 5 0.00 0.00 + Charge_Extra extrapolate_charge 0.18 4 0.04 0.94 + ESolver_KS_LCAO after_all_runners 0.00 1 0.00 0.00 +---------------------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- + total 248.6383 + TwoCenterTable: Kinetic 44.3177 + TwoCenterTable: Overlap 44.3177 + TwoCenterTable: Nonlocal 44.0438 + GT::ind_bigcell 13.8538 + GT::in_this_processor 13.8538 + GT::index2normal 13.8538 + GT::index2ucell 13.8538 + meshball_pos 10.7289 + SF::strucFac 5.2961 + GT::bigcell_on_processor 3.4635 + Gint::hRGint 3.0316 + Gint::DMRGint 3.0316 + Chg::rho 2.8477 + Chg::rho_save 2.8477 + Chg::rho_core 2.8477 + Pot::veff_fix 2.8477 + Pot::veff 2.8477 + Pot::veff_smooth 2.8477 + HamiltLCAO::sR 2.4377 + Stress::dSH_GO 2.1152 + RealGauntTable 1.8887 + index_ball 1.7881 + Chg::rhog 1.3240 + Chg::rhog_save 1.3240 + Chg::rhog_core 1.3240 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Wed Mar 18 16:53:20 2026 + Finish Time : Wed Mar 18 16:53:39 2026 + Total Time : 0 h 0 mins 19 secs diff --git a/tests/abacus.relax.readFromSTRUIOND/STRU b/tests/abacus.relax.readFromSTRUIOND/STRU new file mode 100644 index 00000000..359d0559 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/STRU @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.723000 Ga.upf +As 74.921600 As.PD04.PBE.UPF + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889716 + +LATTICE_VECTORS + 5.75018000000 0.00000000000 0.00000000000 + 0.00000000000 5.75018000000 0.00000000000 + 0.00000000000 0.00000000000 5.75018000000 + +ATOMIC_POSITIONS +Direct + +Ga +0.000000 +4 + 0.00000000000 0.00000000000 0.00000000000 1 1 1 + 0.00000000000 0.50000000000 0.50000000000 1 1 1 + 0.50000000000 0.00000000000 0.50000000000 1 1 1 + 0.50000000000 0.50000000000 0.00000000000 1 1 1 + +As +0.000000 +4 + 0.25000000000 0.25000000000 0.25000000000 1 1 1 + 0.25000000000 0.75000000000 0.75000000000 1 1 1 + 0.75000000000 0.25000000000 0.75000000000 1 1 1 + 0.75000000000 0.75000000000 0.25000000000 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/cells.npy b/tests/abacus.relax.readFromSTRUIOND/cells.npy new file mode 100644 index 00000000..37a98f2b Binary files /dev/null and b/tests/abacus.relax.readFromSTRUIOND/cells.npy differ diff --git a/tests/abacus.relax.readFromSTRUIOND/coords.npy b/tests/abacus.relax.readFromSTRUIOND/coords.npy new file mode 100644 index 00000000..34113287 Binary files /dev/null and b/tests/abacus.relax.readFromSTRUIOND/coords.npy differ diff --git a/tests/abacus.relax.readFromSTRUIOND/energies.npy b/tests/abacus.relax.readFromSTRUIOND/energies.npy new file mode 100644 index 00000000..63554eea Binary files /dev/null and b/tests/abacus.relax.readFromSTRUIOND/energies.npy differ diff --git a/tests/abacus.relax.readFromSTRUIOND/forces.npy b/tests/abacus.relax.readFromSTRUIOND/forces.npy new file mode 100644 index 00000000..122c18f9 Binary files /dev/null and b/tests/abacus.relax.readFromSTRUIOND/forces.npy differ diff --git a/tests/abacus.relax.readFromSTRUIOND/stress.npy b/tests/abacus.relax.readFromSTRUIOND/stress.npy new file mode 100644 index 00000000..b3e0d917 Binary files /dev/null and b/tests/abacus.relax.readFromSTRUIOND/stress.npy differ diff --git a/tests/abacus.relax.readFromSTRUIOND/virials.npy b/tests/abacus.relax.readFromSTRUIOND/virials.npy new file mode 100644 index 00000000..e5383124 Binary files /dev/null and b/tests/abacus.relax.readFromSTRUIOND/virials.npy differ diff --git a/tests/test_abacus_relax.py b/tests/test_abacus_relax.py index eb003fe2..51526b22 100644 --- a/tests/test_abacus_relax.py +++ b/tests/test_abacus_relax.py @@ -188,5 +188,25 @@ def tearDown(self): os.remove("abacus.relax/STRU") +class TestABACUSRelaxReadFromSTRUIOND(unittest.TestCase): + # Since ABACUS v3.4.1, the output format of force and stress has been changed. + def setUp(self): + self.system = dpdata.LabeledSystem( + "abacus.relax.readFromSTRUIOND", fmt="abacus/relax" + ) + + # write results + # for key in ["energies", "cells", "coords", "forces", "stress", "virials"]: + # np.save(f"abacus.relax.readFromSTRUIOND/{key}.npy", self.system.data[key]) + + def test_results(self): + for key in ["energies", "cells", "coords", "forces", "stress", "virials"]: + np.testing.assert_almost_equal( + self.system.data[key], + np.load(f"abacus.relax.readFromSTRUIOND/{key}.npy"), + decimal=8, + ) + + if __name__ == "__main__": unittest.main()