From f0ab50f5c6eb1cf2c57c75e5b1cb9ca474da328a Mon Sep 17 00:00:00 2001 From: Han Wang Date: Wed, 6 Aug 2025 16:42:57 +0800 Subject: [PATCH] fix: raise runtime error when the vasp long ions per type bug is triggered. --- dpdata/vasp/outcar.py | 21 +- tests/poscars/outcar.longit/OUTCAR | 7442 ++++++++++++++++++++++++++++ tests/test_vasp_outcar.py | 12 + 3 files changed, 7473 insertions(+), 2 deletions(-) create mode 100644 tests/poscars/outcar.longit/OUTCAR diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index f47d78c4..a16fd6f9 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -95,6 +95,13 @@ def system_info( atom_names = atom_names_potcar[: nnames // 2] assert nelm is not None, "cannot find maximum steps for each SC iteration" assert atom_numbs is not None, "cannot find ion type info in OUTCAR" + if len(atom_numbs) != len(atom_names): + raise RuntimeError( + f"The number of the atom numbers per each type ({len(atom_numbs)}) " + f"does not match that of the atom types ({len(atom_names)}) detected " + f"from the OUTCAR. This issue may be cause by a bug in vasp <= 6.3. " + f"Please try to convert data from vasprun.xml instead." + ) atom_names = atom_names[: len(atom_numbs)] atom_types = [] for idx, ii in enumerate(atom_numbs): @@ -131,7 +138,18 @@ def check_outputs(coord, cell, force): # we assume that the force is printed ... def get_frames(fname, begin=0, step=1, ml=False, convergence_check=True): - fp = open(fname) + with open(fname) as fp: + return _get_frames_lower( + fp, + fname, + begin=begin, + step=step, + ml=ml, + convergence_check=convergence_check, + ) + + +def _get_frames_lower(fp, fname, begin=0, step=1, ml=False, convergence_check=True): blk = get_outcar_block(fp) atom_names, atom_numbs, atom_types, nelm, nwrite = system_info( @@ -187,7 +205,6 @@ def get_frames(fname, begin=0, step=1, ml=False, convergence_check=True): all_virials = None else: all_virials = np.array(all_virials) - fp.close() return ( atom_names, atom_numbs, diff --git a/tests/poscars/outcar.longit/OUTCAR b/tests/poscars/outcar.longit/OUTCAR new file mode 100644 index 00000000..76d831fc --- /dev/null +++ b/tests/poscars/outcar.longit/OUTCAR @@ -0,0 +1,7442 @@ + vasp.6.3.0 20Jan22 (build Oct 14 2024 11:24:38) complex + + executed on LinuxIFC date 2025.08.06 11:35:31 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORE= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ALGO = Fast + EDIFF = 5e-05 + ENCUT = 520 + IBRION = 2 + ICHARGE = 2 + ISART = 0 + ISIF = 3 + ISMEAR = 1 + LASPH = .TRUE. + KPAR = 1 + KSPACING = 0.5 + LCHARGE = .False. + LREAL = AUTO + LWAVE = .False. + NELM = 500 + NPAR = 4 + NSW = 0 + POTIM = 0.5 + PREC = Accurate + SIGMA = 0.05 + + POTCAR: PAW_PBE Cr_pv 02Aug2007 + POTCAR: PAW_PBE Mn_pv 02Aug2007 + POTCAR: PAW_PBE Fe_pv 02Aug2007 + POTCAR: PAW_PBE Co 02Aug2007 + POTCAR: PAW_PBE Ni_pv 06Sep2000 + POTCAR: PAW_PBE Cu_pv 06Sep2000 + POTCAR: PAW_PBE Zn 06Sep2000 + POTCAR: PAW_PBE Y_sv 25May2007 + POTCAR: PAW_PBE Zr_sv 04Jan2005 + POTCAR: PAW_PBE Nb_pv 08Apr2002 + POTCAR: PAW_PBE Mo_pv 04Feb2005 + POTCAR: PAW_PBE Rh_pv 25Jan2005 + POTCAR: PAW_PBE Pd 04Jan2005 + POTCAR: PAW_PBE W_pv 06Sep2000 + POTCAR: PAW_PBE Ir 06Sep2000 + POTCAR: PAW_PBE Pt 04Feb2005 + POTCAR: PAW_PBE Cr_pv 02Aug2007 + VRHFIN =Cr : p6d5s1 + LEXCH = PE + EATOM = 1647.9177 eV, 121.1185 Ry + + TITEL = PAW_PBE Cr_pv 02Aug2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.080 partial core radius + POMASS = 51.996; ZVAL = 12.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 265.681; ENMIN = 199.261 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 519.424 + DEXC = 0.000 + RMAX = 2.356 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.447 radius for radial grids + RDEPT = 1.882 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -5880.4963 2.0000 + 2 0 0.50 -667.0865 2.0000 + 2 1 1.50 -560.6250 6.0000 + 3 0 0.50 -73.9860 2.0000 + 3 1 1.50 -45.4378 6.0000 + 3 2 2.50 -2.9137 5.0000 + 4 0 0.50 -4.0071 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -45.4377911 23 2.000 + 1 1.3605826 23 2.000 + 2 -2.9136672 23 2.300 + 2 -4.2742498 23 2.300 + 0 -4.0071320 23 2.300 + 0 9.4498803 23 2.300 + 3 2.7211652 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Mn_pv 02Aug2007 + VRHFIN =Mn: 3p4s3d + LEXCH = PE + EATOM = 2025.2664 eV, 148.8529 Ry + + TITEL = PAW_PBE Mn_pv 02Aug2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.080 partial core radius + POMASS = 54.938; ZVAL = 13.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 269.864; ENMIN = 202.398 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 569.085 + DEXC = 0.000 + RMAX = 2.343 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.338 radius for radial grids + RDEPT = 1.798 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -6424.8287 2.0000 + 2 0 0.50 -739.1154 2.0000 + 2 1 1.50 -625.3949 6.0000 + 3 0 0.50 -81.6100 2.0000 + 3 1 1.50 -50.4667 6.0000 + 3 2 2.50 -3.3745 6.0000 + 4 0 0.50 -4.1331 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -50.4666628 23 2.000 + 1 -1.3605826 23 2.000 + 2 -3.3744729 23 2.300 + 2 -4.7350555 23 2.300 + 0 -4.1331431 23 2.300 + 0 7.6656591 23 2.300 + 3 9.5240782 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Fe_pv 02Aug2007 + VRHFIN =Fe: 3pd7s1 + LEXCH = PE + EATOM = 2457.4239 eV, 180.6156 Ry + + TITEL = PAW_PBE Fe_pv 02Aug2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.750 partial core radius + POMASS = 55.847; ZVAL = 14.000 mass and valenz + RCORE = 2.200 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 293.238; ENMIN = 219.928 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 578.342 + DEXC = 0.000 + RMAX = 2.249 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.296 radius for radial grids + RDEPT = 1.766 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -6993.8440 2.0000 + 2 0 0.50 -814.6047 2.0000 + 2 1 1.50 -693.3689 6.0000 + 3 0 0.50 -89.4732 2.0000 + 3 1 1.50 -55.6373 6.0000 + 3 2 2.50 -3.8151 7.0000 + 4 0 0.50 -4.2551 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -55.6372668 23 2.000 + 1 -5.4423304 23 2.000 + 2 -3.8151096 23 2.200 + 2 -5.1756922 23 2.200 + 0 -4.2550951 23 2.200 + 0 27.2116520 23 2.200 + 3 -1.3605826 23 2.200 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Co 02Aug2007 + VRHFIN =Co: d8 s1 + LEXCH = PE + EATOM = 813.3670 eV, 59.7808 Ry + + TITEL = PAW_PBE Co 02Aug2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 58.933; ZVAL = 9.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.460; RWIGS = 1.302 wigner-seitz radius (au A) + ENMAX = 267.968; ENMIN = 200.976 eV + RCLOC = 1.203 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 477.818 + DEXC = 0.000 + RMAX = 2.360 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.393 radius for radial grids + RDEPT = 1.864 core radius for aug-charge + + Atomic configuration + 9 entries + n l j E occ. + 1 0 0.50 -7587.6674 2.0000 + 2 0 0.50 -893.6084 2.0000 + 2 1 1.50 -764.5805 6.0000 + 3 0 0.50 -97.5973 2.0000 + 3 1 1.50 -60.9648 6.0000 + 3 2 2.50 -4.2382 8.0000 + 4 0 0.50 -4.3746 1.0000 + 4 1 1.50 -4.0817 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -4.2382362 23 2.300 + 2 -5.5988188 23 2.300 + 0 -4.3745797 23 2.300 + 0 5.7660125 23 2.300 + 1 -2.7211652 23 2.300 + 1 16.9860234 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Ni_pv 06Sep2000 + VRHFIN =Ni: + LEXCH = PE + EATOM = 3501.1230 eV, 257.3253 Ry + + TITEL = PAW_PBE Ni_pv 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 58.690; ZVAL = 16.000 mass and valenz + RCORE = 2.000 outmost cutoff radius + RWIGS = 2.000; RWIGS = 1.058 wigner-seitz radius (au A) + ENMAX = 367.986; ENMIN = 275.989 eV + RCLOC = 1.301 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 703.443 + DEXC = 0.000 + RMAX = 2.041 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.103 radius for radial grids + RDEPT = 1.618 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -8206.4253 2.0000 + 2 0 0.50 -976.1748 2.0000 + 2 1 1.50 -839.0571 6.0000 + 3 0 0.50 -105.9991 2.0000 + 3 1 1.50 -66.4603 6.0000 + 3 2 2.50 -4.6458 9.0000 + 4 0 0.50 -4.4926 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -66.4602962 23 1.700 + 1 -1.3605826 23 1.700 + 2 -4.6457867 23 2.000 + 2 -6.0063693 23 2.000 + 0 -4.4925576 23 1.900 + 0 16.3626226 23 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Cu_pv 06Sep2000 + VRHFIN =Cu: d10 p1 + LEXCH = PE + EATOM = 4120.1201 eV, 302.8203 Ry + + TITEL = PAW_PBE Cu_pv 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 63.546; ZVAL = 17.000 mass and valenz + RCORE = 2.000 outmost cutoff radius + RWIGS = 2.000; RWIGS = 1.058 wigner-seitz radius (au A) + ENMAX = 368.648; ENMIN = 276.486 eV + RCLOC = 1.304 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 758.233 + DEXC = 0.000 + RMAX = 2.046 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.025 radius for radial grids + RDEPT = 1.558 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -8850.2467 2.0000 + 2 0 0.50 -1062.3498 2.0000 + 2 1 1.50 -916.8226 6.0000 + 3 0 0.50 -114.6929 2.0000 + 3 1 1.50 -72.1325 6.0000 + 3 2 2.50 -5.0394 10.0000 + 4 0 0.50 -4.6097 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -72.1324777 23 1.700 + 1 -1.3605826 23 1.700 + 2 -5.0393776 23 2.000 + 2 -6.3999602 23 2.000 + 0 -4.6097062 23 1.800 + 0 14.1620818 23 1.800 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Zn 06Sep2000 + VRHFIN =Zn: d10 p2 + LEXCH = PE + EATOM = 1748.8345 eV, 128.5357 Ry + + TITEL = PAW_PBE Zn 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 65.390; ZVAL = 12.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A) + ENMAX = 276.723; ENMIN = 207.542 eV + RCLOC = 1.828 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 575.892 + DEXC = 0.000 + RMAX = 2.347 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.324 radius for radial grids + RDEPT = 1.788 core radius for aug-charge + + Atomic configuration + 9 entries + n l j E occ. + 1 0 0.50 -9524.6913 2.0000 + 2 0 0.50 -1158.1882 2.0000 + 2 1 1.50 -1003.8506 6.0000 + 3 0 0.50 -129.2194 2.0000 + 3 1 1.50 -83.3890 6.0000 + 3 2 2.50 -10.1410 10.0000 + 4 0 0.50 -5.9785 2.0000 + 4 1 0.50 -4.0817 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -10.1410010 23 2.300 + 2 -11.5015836 23 2.300 + 0 -5.9785163 23 2.300 + 0 1.1858015 23 2.300 + 1 -2.7211652 23 2.300 + 1 13.2444212 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Y_sv 25May2007 + VRHFIN =Y: 4s4p5s4d + LEXCH = PE + EATOM = 1046.9140 eV, 76.9460 Ry + + TITEL = PAW_PBE Y_sv 25May2007 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 88.906; ZVAL = 11.000 mass and valenz + RCORE = 2.800 outmost cutoff radius + RWIGS = 3.430; RWIGS = 1.815 wigner-seitz radius (au A) + ENMAX = 202.626; ENMIN = 151.970 eV + RCLOC = 2.212 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 470.889 + DEXC = 0.000 + RMAX = 2.863 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.926 radius for radial grids + RDEPT = 2.280 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -16863.0720 2.0000 + 2 0 0.50 -2309.2881 2.0000 + 2 1 1.50 -2055.5536 6.0000 + 3 0 0.50 -367.1837 2.0000 + 3 1 1.50 -284.8912 6.0000 + 3 2 2.50 -149.4324 10.0000 + 4 0 0.50 -46.3345 2.0000 + 5 0 0.50 -3.6387 1.0000 + 4 1 1.50 -26.3769 6.0000 + 4 2 2.50 -1.6291 2.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -46.3344714 23 2.600 + 0 -3.6387002 23 2.700 + 1 -26.3769044 23 2.600 + 1 -27.7374870 23 2.600 + 2 -1.6291019 23 2.600 + 2 0.1354037 23 2.600 + 3 -1.3605826 23 2.800 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 3 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 7 + number of lm-projection operators is LMMAX = 25 + + POTCAR: PAW_PBE Zr_sv 04Jan2005 + VRHFIN =Zr: 4s4p5s4d + LEXCH = PE + EATOM = 1284.2219 eV, 94.3876 Ry + + TITEL = PAW_PBE Zr_sv 04Jan2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 91.224; ZVAL = 12.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 3.070; RWIGS = 1.625 wigner-seitz radius (au A) + ENMAX = 229.898; ENMIN = 172.424 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 461.257 + DEXC = 0.000 + RMAX = 2.561 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.597 radius for radial grids + RDEPT = 2.007 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -17820.0161 2.0000 + 2 0 0.50 -2467.0882 2.0000 + 2 1 1.50 -2199.6095 6.0000 + 3 0 0.50 -402.4863 2.0000 + 3 1 1.50 -315.3675 6.0000 + 3 2 2.50 -172.4472 10.0000 + 4 0 0.50 -52.4146 2.0000 + 5 0 0.50 -3.8421 1.0000 + 4 1 1.50 -30.5054 6.0000 + 4 2 2.50 -2.3341 3.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -52.4145962 23 2.200 + 0 -3.8421270 23 2.500 + 1 -30.5053914 23 2.200 + 1 20.4087390 23 2.200 + 2 -2.3340816 23 2.500 + 2 -0.6120942 23 2.500 + 3 -4.0817478 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Nb_pv 08Apr2002 + VRHFIN =Nb: 4p5s4d + LEXCH = PE + EATOM = 1043.3917 eV, 76.6871 Ry + + TITEL = PAW_PBE Nb_pv 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 92.000; ZVAL = 11.000 mass and valenz + RCORE = 2.750 outmost cutoff radius + RWIGS = 2.840; RWIGS = 1.503 wigner-seitz radius (au A) + ENMAX = 208.608; ENMIN = 156.456 eV + RCLOC = 2.201 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 355.067 + DEXC = 0.000 + RMAX = 2.804 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.776 radius for radial grids + RDEPT = 2.198 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -18805.2456 2.0000 + 2 0 0.50 -2630.2869 2.0000 + 2 1 1.50 -2348.4045 6.0000 + 3 0 0.50 -438.8756 2.0000 + 3 1 1.50 -346.7587 6.0000 + 3 2 2.50 -196.2559 10.0000 + 4 0 0.50 -58.3859 2.0000 + 4 1 1.50 -34.5141 6.0000 + 4 2 2.50 -3.0408 4.0000 + 5 0 0.50 -3.9816 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -34.5140617 23 2.600 + 1 -1.3605826 23 2.600 + 2 -3.0407924 23 2.600 + 2 -1.4463597 23 2.600 + 0 -3.9816219 23 2.750 + 0 20.4087390 23 2.750 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Mo_pv 04Feb2005 + VRHFIN =Mo: 4p5s4d + LEXCH = PE + EATOM = 1284.3008 eV, 94.3934 Ry + + TITEL = PAW_PBE Mo_pv 04Feb2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 95.940; ZVAL = 12.000 mass and valenz + RCORE = 2.700 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 224.584; ENMIN = 168.438 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 392.427 + DEXC = 0.000 + RMAX = 2.754 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.166 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4449 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -38.4772993 23 2.500 + 1 -2.7211652 23 2.500 + 2 -3.7534941 23 2.500 + 2 -5.1140767 23 2.500 + 0 -4.0861640 23 2.700 + 0 27.2116520 23 2.700 + 3 -4.0817478 23 2.600 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Rh_pv 25Jan2005 + VRHFIN =Rh: 4p5s4d + LEXCH = PE + EATOM = 2226.4782 eV, 163.6415 Ry + + TITEL = PAW_PBE Rh_pv 25Jan2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 102.906; ZVAL = 15.000 mass and valenz + RCORE = 2.400 outmost cutoff radius + RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A) + ENMAX = 247.408; ENMIN = 185.556 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 425.654 + DEXC = 0.000 + RMAX = 2.461 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.536 radius for radial grids + RDEPT = 1.975 core radius for aug-charge + + Atomic configuration + 11 entries + n l j E occ. + 1 0 0.50 -23034.1986 2.0000 + 2 0 0.50 -3339.2387 2.0000 + 2 1 1.50 -2992.3290 6.0000 + 3 0 0.50 -596.7250 2.0000 + 3 1 1.50 -482.7183 6.0000 + 3 2 2.50 -300.5356 10.0000 + 4 0 0.50 -82.4809 2.0000 + 4 1 0.50 -50.4082 6.0000 + 4 2 2.50 -5.9408 8.0000 + 5 0 0.50 -4.2999 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -50.4082326 23 2.100 + 1 4.0817478 23 2.100 + 2 -5.9408148 23 2.400 + 2 -7.3013974 23 2.400 + 0 -4.2998579 23 2.400 + 0 13.6058260 23 2.400 + 3 -4.0817478 23 2.400 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Pd 04Jan2005 + VRHFIN =Pd : s1 d9 + LEXCH = PE + EATOM = 809.7530 eV, 59.5152 Ry + + TITEL = PAW_PBE Pd 04Jan2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 106.420; ZVAL = 10.000 mass and valenz + RCORE = 2.600 outmost cutoff radius + RWIGS = 2.710; RWIGS = 1.434 wigner-seitz radius (au A) + ENMAX = 250.925; ENMIN = 188.194 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 416.230 + DEXC = 0.000 + RMAX = 2.653 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.734 radius for radial grids + RDEPT = 2.103 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -24164.6631 2.0000 + 2 0 0.50 -3530.9218 2.0000 + 2 1 1.50 -3165.6822 6.0000 + 3 0 0.50 -639.4577 2.0000 + 3 1 1.50 -519.4532 6.0000 + 3 2 2.50 -328.9757 10.0000 + 4 0 0.50 -88.7014 2.0000 + 4 1 1.50 -54.4540 6.0000 + 4 2 2.50 -6.6878 9.0000 + 5 0 0.50 -4.3543 1.0000 + 5 1 0.50 -1.3606 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -6.6878251 23 2.400 + 2 -8.0484077 23 2.400 + 0 -4.3542939 23 2.400 + 0 4.3406793 23 2.400 + 1 -4.0817478 23 2.600 + 1 15.8380318 23 2.600 + 3 -4.0817478 23 2.400 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE W_pv 06Sep2000 + VRHFIN =W : 5p6s5d + LEXCH = PE + EATOM = 1260.0376 eV, 92.6101 Ry + + TITEL = PAW_PBE W_pv 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.330 partial core radius + POMASS = 183.850; ZVAL = 12.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 223.065; ENMIN = 167.299 eV + RCLOC = 2.147 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 373.438 + DEXC = -.018 + RMAX = 3.087 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.539 radius for radial grids + QCUT = -4.049; QGAM = 8.098 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 1 .000 23 2.500 + 1 -.200 23 2.500 + 2 .000 23 2.500 + 2 .000 23 2.500 + 0 .000 23 2.500 + 0 .000 23 2.500 + 3 .000 7 .000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Ir 06Sep2000 + VRHFIN =Ir: s1d8 + LEXCH = PE + EATOM = 560.1833 eV, 41.1723 Ry + + TITEL = PAW_PBE Ir 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.250 partial core radius + POMASS = 192.220; ZVAL = 9.000 mass and valenz + RCORE = 2.600 outmost cutoff radius + RWIGS = 2.690; RWIGS = 1.423 wigner-seitz radius (au A) + ENMAX = 210.864; ENMIN = 158.148 eV + RCLOC = 1.857 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 318.962 + DEXC = 0.000 + RMAX = 2.667 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.748 radius for radial grids + RDEPT = 2.300 core radius for aug-charge + + Atomic configuration + 16 entries + n l j E occ. + 1 0 0.50 -76100.0449 2.0000 + 2 0 0.50 -13308.1683 2.0000 + 2 1 1.50 -11558.0021 6.0000 + 3 0 0.50 -3110.7274 2.0000 + 3 1 1.50 -2599.2109 6.0000 + 3 2 2.50 -2037.1515 10.0000 + 4 0 0.50 -661.6001 2.0000 + 4 1 1.50 -493.8981 6.0000 + 4 2 2.50 -288.1909 10.0000 + 4 3 3.50 -59.5718 14.0000 + 5 0 0.50 -95.3879 2.0000 + 5 1 1.50 -52.2747 6.0000 + 5 2 2.50 -5.4180 8.0000 + 6 0 0.50 -5.5479 1.0000 + 6 1 1.50 -6.8029 0.0000 + 5 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -5.4179967 23 2.600 + 2 -6.7785793 23 2.600 + 0 -5.5478636 23 2.600 + 0 2.2542272 23 2.600 + 1 -2.7211652 23 2.600 + 1 20.4087390 23 2.600 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Pt 04Feb2005 + VRHFIN =Pt: s1d9 + LEXCH = PE + EATOM = 729.1176 eV, 53.5886 Ry + + TITEL = PAW_PBE Pt 04Feb2005 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.330 partial core radius + POMASS = 195.080; ZVAL = 10.000 mass and valenz + RCORE = 2.600 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 230.283; ENMIN = 172.712 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 358.966 + DEXC = 0.000 + RMAX = 2.658 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.761 radius for radial grids + RDEPT = 2.203 core radius for aug-charge + + Atomic configuration + 16 entries + n l j E occ. + 1 0 0.50 -78401.1885 2.0000 + 2 0 0.50 -13770.7750 2.0000 + 2 1 1.50 -11931.0468 6.0000 + 3 0 0.50 -3234.7234 2.0000 + 3 1 1.50 -2699.2216 6.0000 + 3 2 2.50 -2119.5714 10.0000 + 4 0 0.50 -695.1528 2.0000 + 4 1 1.50 -519.6034 6.0000 + 4 2 2.50 -306.6786 10.0000 + 4 3 3.50 -70.1041 14.0000 + 5 0 0.50 -101.7747 2.0000 + 5 1 1.50 -55.9873 6.0000 + 5 2 2.50 -6.1423 9.0000 + 6 0 0.50 -5.6573 1.0000 + 6 1 1.50 -6.8029 0.0000 + 5 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -6.1423404 23 2.500 + 2 -7.5029230 23 2.500 + 0 -5.6573207 23 2.500 + 0 0.7416693 23 2.500 + 1 -2.7211652 23 2.600 + 1 20.4087390 23 2.600 + 3 -1.3605826 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry + Optimized for a Real-space Cutoff 1.32 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 11.539 3.262 0.69E-04 0.25E-03 0.10E-06 + 1 9 11.539 5.741 0.20E-03 0.59E-03 0.25E-06 + 2 8 11.539 60.438 0.24E-03 0.41E-03 0.22E-06 + 2 8 11.539 55.380 0.24E-03 0.42E-03 0.23E-06 + 0 9 11.539 80.273 0.11E-03 0.13E-03 0.76E-07 + 0 9 11.539 36.654 0.95E-04 0.12E-03 0.68E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry + Optimized for a Real-space Cutoff 1.45 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 10 11.539 3.658 0.56E-04 0.12E-03 0.13E-06 + 1 10 11.539 5.612 0.11E-03 0.23E-03 0.24E-06 + 2 9 11.539 55.373 0.45E-04 0.92E-04 0.22E-06 + 2 9 11.539 50.863 0.47E-04 0.95E-04 0.22E-06 + 0 10 11.539 79.536 0.46E-04 0.27E-04 0.11E-06 + 0 10 11.539 38.668 0.38E-04 0.25E-04 0.10E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 17.01 + optimisation between [QCUT,QGAM] = [ 11.57, 23.30] = [ 37.45,152.03] Ry + Optimized for a Real-space Cutoff 1.45 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 10 11.565 4.267 0.91E-04 0.15E-03 0.13E-06 + 1 10 11.565 5.750 0.14E-03 0.22E-03 0.20E-06 + 2 9 11.565 53.656 0.13E-03 0.57E-04 0.16E-06 + 2 9 11.565 49.521 0.13E-03 0.59E-04 0.16E-06 + 0 10 11.565 31.246 0.61E-04 0.74E-05 0.89E-07 + 0 10 11.565 12.201 0.44E-04 0.68E-05 0.74E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry + Optimized for a Real-space Cutoff 1.45 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 11.539 65.824 0.19E-03 0.47E-04 0.16E-06 + 2 9 11.539 61.429 0.20E-03 0.48E-04 0.16E-06 + 0 10 11.539 56.174 0.76E-04 0.45E-04 0.23E-06 + 0 10 11.539 31.263 0.69E-04 0.41E-04 0.21E-06 + 1 10 11.539 19.828 0.78E-04 0.14E-03 0.70E-07 + 1 10 11.539 15.139 0.65E-04 0.12E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 18.90 + optimisation between [QCUT,QGAM] = [ 11.53, 23.24] = [ 37.21,151.29] Ry + Optimized for a Real-space Cutoff 1.36 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 11.527 2.836 0.16E-04 0.30E-04 0.95E-07 + 1 9 11.527 4.023 0.73E-04 0.81E-04 0.21E-06 + 2 9 11.527 73.368 0.15E-03 0.29E-03 0.28E-06 + 2 9 11.527 69.010 0.15E-03 0.29E-03 0.29E-06 + 0 9 11.527 54.797 0.43E-04 0.28E-04 0.85E-07 + 0 9 11.527 24.266 0.33E-04 0.24E-04 0.75E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 18.90 + optimisation between [QCUT,QGAM] = [ 11.53, 23.24] = [ 37.21,151.29] Ry + Optimized for a Real-space Cutoff 1.36 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 11.527 3.172 0.21E-04 0.38E-04 0.11E-06 + 1 9 11.527 4.083 0.67E-04 0.79E-04 0.20E-06 + 2 9 11.527 65.342 0.13E-03 0.28E-03 0.26E-06 + 2 9 11.527 61.381 0.13E-03 0.29E-03 0.26E-06 + 0 9 11.527 65.742 0.32E-04 0.21E-04 0.72E-07 + 0 9 11.527 30.431 0.28E-04 0.19E-04 0.65E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry + Optimized for a Real-space Cutoff 1.49 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 11.539 46.356 0.17E-03 0.92E-04 0.19E-06 + 2 9 11.539 41.843 0.18E-03 0.96E-04 0.20E-06 + 0 10 11.539 48.958 0.57E-04 0.27E-04 0.28E-06 + 0 10 11.539 32.776 0.51E-04 0.25E-04 0.27E-06 + 1 10 11.539 17.787 0.55E-04 0.96E-04 0.11E-06 + 1 10 11.539 14.435 0.48E-04 0.86E-04 0.10E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.42 + optimisation between [QCUT,QGAM] = [ 11.67, 23.35] = [ 38.16,152.62] Ry + Optimized for a Real-space Cutoff 1.68 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 12 11.673 14.902 0.22E-04 0.24E-05 0.52E-07 + 0 12 11.673 9.294 0.34E-04 0.58E-05 0.89E-07 + 1 11 11.673 69.520 0.10E-04 0.47E-04 0.49E-06 + 1 11 11.673 72.085 0.10E-04 0.48E-04 0.50E-06 + 2 11 11.673 62.934 0.94E-04 0.14E-04 0.82E-06 + 2 11 11.673 49.749 0.91E-04 0.13E-04 0.79E-06 + 3 10 11.673 8.311 0.92E-04 0.21E-04 0.59E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 11.64, 23.28] = [ 37.95,151.78] Ry + Optimized for a Real-space Cutoff 1.58 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 11 11.641 12.107 0.25E-04 0.86E-05 0.10E-06 + 0 11 11.641 9.948 0.34E-04 0.18E-04 0.23E-06 + 1 11 11.641 3.563 0.17E-04 0.12E-04 0.38E-07 + 1 11 11.641 4.524 0.18E-03 0.80E-04 0.37E-06 + 2 10 11.641 87.261 0.40E-04 0.20E-04 0.23E-06 + 2 10 11.641 70.950 0.40E-04 0.20E-04 0.23E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.61 + optimisation between [QCUT,QGAM] = [ 11.57, 23.27] = [ 37.45,151.59] Ry + Optimized for a Real-space Cutoff 1.63 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 11 11.565 4.545 0.12E-04 0.18E-04 0.64E-07 + 1 11 11.565 6.014 0.42E-04 0.48E-04 0.13E-06 + 2 10 11.565 266.542 0.24E-03 0.87E-04 0.13E-05 + 2 10 11.565 232.726 0.24E-03 0.87E-04 0.13E-05 + 0 11 11.565 38.050 0.76E-04 0.32E-05 0.94E-06 + 0 11 11.565 16.565 0.58E-04 0.25E-05 0.73E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.98 + optimisation between [QCUT,QGAM] = [ 11.61, 23.35] = [ 37.72,152.72] Ry + Optimized for a Real-space Cutoff 1.68 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 11 11.607 4.274 0.94E-05 0.70E-04 0.79E-06 + 1 11 11.607 7.035 0.16E-04 0.12E-03 0.14E-05 + 2 11 11.607 64.474 0.17E-03 0.12E-03 0.48E-06 + 2 11 11.607 61.199 0.17E-03 0.12E-03 0.48E-06 + 0 12 11.607 31.789 0.39E-04 0.85E-05 0.14E-06 + 0 12 11.607 13.589 0.21E-04 0.62E-05 0.11E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.68 + optimisation between [QCUT,QGAM] = [ 11.61, 23.21] = [ 37.72,150.90] Ry + Optimized for a Real-space Cutoff 1.45 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 10 11.607 3.143 0.27E-04 0.48E-04 0.10E-06 + 1 10 11.607 5.034 0.71E-04 0.17E-03 0.32E-06 + 2 9 11.607 64.180 0.22E-03 0.59E-04 0.28E-06 + 2 9 11.607 61.342 0.22E-03 0.61E-04 0.29E-06 + 0 10 11.607 55.593 0.52E-04 0.32E-04 0.17E-06 + 0 10 11.607 26.178 0.47E-04 0.29E-04 0.15E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 14.36 + optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry + Optimized for a Real-space Cutoff 1.49 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 11.633 59.108 0.81E-04 0.17E-04 0.26E-06 + 2 9 11.633 58.101 0.82E-04 0.18E-04 0.27E-06 + 0 10 11.633 102.235 0.26E-04 0.16E-04 0.21E-06 + 0 10 11.633 58.388 0.23E-04 0.15E-04 0.20E-06 + 1 10 11.633 22.191 0.10E-03 0.20E-03 0.14E-06 + 1 10 11.633 15.590 0.86E-04 0.17E-03 0.12E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 11.64, 23.28] = [ 37.95,151.78] Ry + Optimized for a Real-space Cutoff 1.53 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 10 11.641 4.922 0.54E-05 0.52E-05 0.20E-07 + 1 10 11.641 5.461 0.12E-03 0.37E-04 0.26E-06 + 2 10 11.641 3.602 0.67E-05 0.12E-04 0.70E-07 + 2 10 11.641 60.440 0.23E-03 0.71E-03 0.14E-05 + 0 11 11.641 21.769 0.17E-04 0.95E-05 0.34E-07 + 0 11 11.641 71.369 0.37E-04 0.91E-04 0.47E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 14.36 + optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry + Optimized for a Real-space Cutoff 1.63 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 10 11.633 134.116 0.23E-03 0.25E-04 0.92E-06 + 2 10 11.633 130.192 0.23E-03 0.25E-04 0.92E-06 + 0 11 11.633 60.310 0.44E-04 0.29E-04 0.76E-06 + 0 11 11.633 39.218 0.38E-04 0.27E-04 0.71E-06 + 1 11 11.633 18.439 0.37E-04 0.62E-04 0.19E-06 + 1 11 11.633 12.760 0.29E-04 0.50E-04 0.16E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 14.36 + optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry + Optimized for a Real-space Cutoff 1.49 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 2 9 11.633 66.195 0.24E-03 0.97E-04 0.19E-06 + 2 9 11.633 64.643 0.25E-03 0.98E-04 0.20E-06 + 0 10 11.633 95.520 0.71E-04 0.29E-04 0.12E-06 + 0 10 11.633 63.403 0.69E-04 0.28E-04 0.12E-06 + 1 10 11.633 19.961 0.61E-04 0.16E-03 0.11E-06 + 1 10 11.633 13.289 0.50E-04 0.13E-03 0.90E-07 + PAW_PBE Cr_pv 02Aug2007 : + energy of atom 1 EATOM=-1647.9177 + kinetic energy error for atom= 0.0057 (will be added to EATOM!!) + PAW_PBE Mn_pv 02Aug2007 : + energy of atom 2 EATOM=-2025.2664 + kinetic energy error for atom= 0.0058 (will be added to EATOM!!) + PAW_PBE Fe_pv 02Aug2007 : + energy of atom 3 EATOM=-2457.4239 + kinetic energy error for atom= 0.0062 (will be added to EATOM!!) + PAW_PBE Co 02Aug2007 : + energy of atom 4 EATOM= -813.3670 + kinetic energy error for atom= 0.0028 (will be added to EATOM!!) + PAW_PBE Ni_pv 06Sep2000 : + energy of atom 5 EATOM=-3501.1230 + kinetic energy error for atom= 0.0575 (will be added to EATOM!!) + PAW_PBE Cu_pv 06Sep2000 : + energy of atom 6 EATOM=-4120.1201 + kinetic energy error for atom= 0.0541 (will be added to EATOM!!) + PAW_PBE Zn 06Sep2000 : + energy of atom 7 EATOM=-1748.8345 + kinetic energy error for atom= 0.0029 (will be added to EATOM!!) + PAW_PBE Y_sv 25May2007 : + energy of atom 8 EATOM=-1046.9140 + kinetic energy error for atom= 0.0008 (will be added to EATOM!!) + PAW_PBE Zr_sv 04Jan2005 : + energy of atom 9 EATOM=-1284.2219 + kinetic energy error for atom= 0.0043 (will be added to EATOM!!) + PAW_PBE Nb_pv 08Apr2002 : + energy of atom 10 EATOM=-1043.3917 + kinetic energy error for atom= 0.0011 (will be added to EATOM!!) + PAW_PBE Mo_pv 04Feb2005 : + energy of atom 11 EATOM=-1284.3008 + kinetic energy error for atom= 0.0019 (will be added to EATOM!!) + PAW_PBE Rh_pv 25Jan2005 : + energy of atom 12 EATOM=-2226.4782 + kinetic energy error for atom= 0.0084 (will be added to EATOM!!) + PAW_PBE Pd 04Jan2005 : + energy of atom 13 EATOM= -809.7530 + kinetic energy error for atom= 0.0045 (will be added to EATOM!!) + PAW_PBE W_pv 06Sep2000 : + energy of atom 14 EATOM=-1260.0376 + kinetic energy error for atom= 0.0019 (will be added to EATOM!!) + PAW_PBE Ir 06Sep2000 : + energy of atom 15 EATOM= -560.1833 + kinetic energy error for atom= 0.0013 (will be added to EATOM!!) + PAW_PBE Pt 04Feb2005 : + energy of atom 16 EATOM= -729.1176 + kinetic energy error for atom= 0.0032 (will be added to EATOM!!) + + + POSCAR: Cr3 Mn5 Fe3 Co1 Ni4 Cu4 Zn2 Y5 Zr4 Nb5 M + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.499 0.248 0.506- 6 2.78 45 2.79 10 2.81 16 2.83 23 2.85 46 2.86 36 2.86 28 2.88 + 40 2.91 41 2.92 8 2.93 3 2.93 + 2 0.744 0.770 0.333- 41 2.63 47 2.63 28 2.64 33 2.66 32 2.80 8 2.82 26 2.84 15 2.85 + 20 2.85 5 2.90 3 2.95 + 3 0.510 0.487 0.323- 26 2.61 36 2.68 5 2.73 40 2.76 42 2.80 21 2.81 8 2.82 34 2.90 + 23 2.93 1 2.93 2 2.95 32 2.97 + 4 0.496 0.257 0.836- 29 2.78 9 2.78 16 2.84 45 2.84 11 2.87 48 2.88 6 2.89 38 2.90 + 37 2.92 30 2.92 + 5 0.483 0.735 0.169- 7 2.66 34 2.66 11 2.68 3 2.73 21 2.75 27 2.76 26 2.78 41 2.88 + 2 2.90 47 2.98 + 6 0.246 0.255 0.664- 25 2.77 18 2.77 30 2.77 1 2.78 48 2.79 45 2.79 16 2.83 23 2.86 + 46 2.88 4 2.89 43 2.92 31 2.96 + 7 0.266 0.748 0.002- 5 2.66 9 2.70 35 2.72 11 2.73 27 2.81 39 2.86 44 2.90 21 2.92 + 30 2.93 48 2.98 + 8 0.745 0.517 0.495- 32 2.64 20 2.77 36 2.79 3 2.82 2 2.82 43 2.83 10 2.86 24 2.90 + 25 2.90 1 2.93 + 9 0.496 0.993 0.986- 7 2.70 35 2.75 4 2.78 48 2.82 37 2.82 22 2.84 27 2.88 42 2.88 + 29 2.90 47 3.04 + 10 0.769 0.254 0.654- 25 2.60 43 2.69 1 2.81 8 2.86 28 2.86 38 3.01 45 3.03 31 3.04 + + 11 0.506 0.507 0.006- 5 2.68 7 2.73 35 2.76 26 2.78 38 2.85 29 2.87 4 2.87 22 2.89 + 42 2.90 21 2.91 37 3.05 30 3.14 + 12 0.257 0.764 0.674- 48 2.62 45 2.67 35 2.74 46 2.79 44 2.80 18 2.80 30 2.80 32 2.88 + 43 2.99 23 2.99 + 13 0.992 0.514 0.993- 38 2.64 31 2.67 44 2.68 22 2.70 30 2.76 29 2.88 26 2.94 + 14 0.994 0.249 0.162- 37 2.71 21 2.78 29 2.83 47 2.85 36 2.89 40 2.89 26 2.90 39 2.91 + 33 2.93 27 2.94 + 15 0.985 0.739 0.161- 26 2.67 22 2.75 47 2.81 39 2.84 2 2.85 33 2.94 34 3.02 27 3.02 + + 16 0.495 0.504 0.667- 35 2.75 32 2.76 6 2.83 1 2.83 23 2.83 4 2.84 30 2.88 24 2.94 + 38 2.95 + 17 0.018 0.515 0.334- 21 2.67 34 2.71 23 2.72 40 2.86 25 2.88 26 2.93 36 2.96 + 18 0.007 0.006 0.659- 46 2.73 48 2.75 6 2.77 25 2.77 12 2.80 24 2.83 28 2.86 44 2.97 + 31 3.09 + 19 0.747 0.005 0.833- 22 2.72 29 2.74 24 2.76 39 2.84 45 2.86 44 2.93 31 2.93 35 2.96 + + 20 1.000 0.749 0.497- 8 2.77 33 2.77 28 2.80 43 2.81 46 2.82 23 2.83 2 2.85 24 2.88 + 34 2.89 + 21 0.243 0.491 0.172- 40 2.66 17 2.67 5 2.75 14 2.78 3 2.81 34 2.83 37 2.85 11 2.91 + 7 2.92 42 3.00 + 22 0.761 0.759 0.988- 39 2.68 13 2.70 44 2.70 38 2.71 19 2.72 15 2.75 35 2.83 9 2.84 + 11 2.89 47 2.94 26 3.00 + 23 0.255 0.505 0.495- 17 2.72 32 2.77 34 2.78 16 2.83 20 2.83 25 2.83 1 2.85 6 2.86 + 40 2.88 3 2.93 43 2.98 12 2.99 30 3.98 + 24 0.751 0.766 0.669- 28 2.75 19 2.76 43 2.80 32 2.83 18 2.83 45 2.86 44 2.86 35 2.88 + 20 2.88 8 2.90 38 2.93 16 2.94 + 25 1.000 0.261 0.503- 10 2.60 6 2.77 18 2.77 43 2.79 36 2.80 23 2.83 17 2.88 8 2.90 + 33 2.94 46 2.94 28 2.98 40 2.98 + 26 0.745 0.509 0.174- 3 2.61 15 2.67 5 2.78 11 2.78 36 2.84 2 2.84 14 2.90 42 2.90 + 17 2.93 13 2.94 22 3.00 29 3.03 47 3.90 + 27 0.260 0.996 0.166- 37 2.68 5 2.76 42 2.79 7 2.81 40 2.82 34 2.82 41 2.82 9 2.88 + 39 2.91 14 2.94 33 3.00 15 3.02 47 3.92 + 28 0.748 0.990 0.496- 2 2.64 33 2.73 24 2.75 41 2.76 32 2.79 20 2.80 10 2.86 18 2.86 + 36 2.87 1 2.88 45 2.98 25 2.98 + 29 0.751 0.249 0.992- 31 2.67 19 2.74 38 2.77 4 2.78 42 2.81 14 2.83 11 2.87 13 2.88 + 9 2.90 39 2.91 47 3.00 26 3.03 + 30 0.226 0.500 0.825- 31 2.63 44 2.66 43 2.72 13 2.76 6 2.77 12 2.80 35 2.87 16 2.88 + 4 2.92 7 2.93 37 3.09 11 3.14 23 3.98 + 31 0.006 0.260 0.851- 30 2.63 29 2.67 13 2.67 37 2.70 39 2.78 38 2.82 48 2.84 19 2.93 + 6 2.96 43 3.00 10 3.04 18 3.09 + 32 0.505 0.742 0.502- 8 2.64 16 2.76 23 2.77 28 2.79 2 2.80 24 2.83 34 2.84 46 2.88 + 12 2.88 41 2.93 45 2.94 3 2.97 + 33 0.988 0.994 0.336- 2 2.66 28 2.73 47 2.74 20 2.77 36 2.84 46 2.89 14 2.93 25 2.94 + 15 2.94 34 2.95 27 3.00 40 3.01 + 34 0.261 0.748 0.332- 5 2.66 17 2.71 23 2.78 27 2.82 46 2.83 21 2.83 32 2.84 41 2.85 + 20 2.89 3 2.90 33 2.95 15 3.02 + 35 0.495 0.735 0.835- 7 2.72 12 2.74 16 2.75 9 2.75 11 2.76 38 2.80 22 2.83 30 2.87 + 24 2.88 45 2.93 48 2.94 19 2.96 + 36 0.753 0.259 0.339- 3 2.68 8 2.79 25 2.80 26 2.84 33 2.84 41 2.85 1 2.86 42 2.87 + 28 2.87 14 2.89 47 2.91 17 2.96 + 37 0.242 0.234 0.010- 27 2.68 31 2.70 14 2.71 39 2.75 9 2.82 21 2.85 42 2.86 4 2.92 + 48 2.93 11 3.05 30 3.09 + 38 0.757 0.506 0.839- 13 2.64 22 2.71 29 2.77 43 2.78 44 2.79 35 2.80 31 2.82 11 2.85 + 4 2.90 24 2.93 16 2.95 10 3.01 + 39 0.004 0.988 0.995- 22 2.68 44 2.73 37 2.75 31 2.78 15 2.84 19 2.84 48 2.84 7 2.86 + 14 2.91 29 2.91 27 2.91 47 2.99 + 40 0.258 0.253 0.326- 21 2.66 3 2.76 27 2.82 42 2.84 17 2.86 23 2.88 41 2.88 14 2.89 + 1 2.91 46 2.96 25 2.98 33 3.01 + 41 0.512 0.999 0.329- 2 2.63 47 2.66 42 2.75 28 2.76 27 2.82 36 2.85 34 2.85 40 2.88 + 5 2.88 1 2.92 32 2.93 46 2.94 + 42 0.513 0.233 0.163- 47 2.69 41 2.75 27 2.79 3 2.80 29 2.81 40 2.84 37 2.86 36 2.87 + 9 2.88 26 2.90 11 2.90 21 3.00 + 43 0.986 0.508 0.666- 10 2.69 30 2.72 38 2.78 25 2.79 24 2.80 44 2.80 20 2.81 8 2.83 + 6 2.92 23 2.98 12 2.99 31 3.00 + 44 0.006 0.748 0.835- 30 2.66 13 2.68 22 2.70 39 2.73 38 2.79 12 2.80 43 2.80 48 2.80 + 24 2.86 7 2.90 19 2.93 18 2.97 + 45 0.487 0.005 0.671- 48 2.66 12 2.67 1 2.79 6 2.79 46 2.81 4 2.84 19 2.86 24 2.86 + 35 2.93 32 2.94 28 2.98 10 3.03 + 46 0.250 0.994 0.500- 18 2.73 12 2.79 45 2.81 20 2.82 34 2.83 1 2.86 32 2.88 6 2.88 + 33 2.89 41 2.94 25 2.94 40 2.96 + 47 0.747 0.995 0.175- 2 2.63 41 2.66 42 2.69 33 2.74 15 2.81 14 2.85 36 2.91 22 2.94 + 5 2.98 39 2.99 29 3.00 9 3.04 26 3.90 27 3.92 + 48 0.245 0.002 0.822- 12 2.62 45 2.66 18 2.75 6 2.79 44 2.80 9 2.82 31 2.84 39 2.84 + 4 2.88 37 2.93 35 2.94 7 2.98 + + LATTYP: Found a simple tetragonal cell. + ALAT = 8.0327170500 + C/A-ratio = 1.5000000000 + + Lattice vectors: + + A1 = ( 8.0327170500, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 8.0327170500, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 12.0490755750) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 777.4611 + + direct lattice vectors reciprocal lattice vectors + 8.032717050 0.000000000 0.000000000 0.124490878 0.000000000 0.000000000 + 0.000000000 8.032717050 0.000000000 0.000000000 0.124490878 0.000000000 + 0.000000000 0.000000000 12.049075575 0.000000000 0.000000000 0.082993919 + + length of vectors + 8.032717050 8.032717050 12.049075575 0.124490878 0.124490878 0.082993919 + + position of ions in fractional coordinates (direct lattice) + 0.499113809 0.247673357 0.506274524 + 0.744197756 0.769611323 0.333238843 + 0.510102618 0.487299624 0.322782439 + 0.495796127 0.257231767 0.836480769 + 0.482545318 0.734945594 0.168548200 + 0.246057466 0.255032013 0.664182904 + 0.266292213 0.747972319 0.001815077 + 0.745183723 0.516609757 0.495296918 + 0.495956720 0.992858326 0.985758611 + 0.768971440 0.254347313 0.654493363 + 0.505899806 0.507450963 0.006462736 + 0.256752477 0.763843661 0.673929709 + 0.991627111 0.514477228 0.992812264 + 0.994479197 0.249355229 0.162477195 + 0.984814970 0.739275386 0.161126884 + 0.494917221 0.503980157 0.667480252 + 0.017528316 0.514955273 0.334405737 + 0.007302635 0.006203380 0.658506119 + 0.746731145 0.004708245 0.833058930 + 0.999773794 0.748581079 0.497030661 + 0.242524415 0.490665858 0.172317784 + 0.761470865 0.758922537 0.988282456 + 0.254677214 0.504921308 0.495447137 + 0.750716098 0.765753351 0.668989081 + 0.999808651 0.261180618 0.503417873 + 0.744901129 0.509399245 0.173505427 + 0.259651870 0.996485990 0.165875796 + 0.747517927 0.989667624 0.496190763 + 0.751048489 0.248600814 0.992274463 + 0.225507756 0.500490678 0.825259161 + 0.006401321 0.259588379 0.850979806 + 0.505344577 0.741559794 0.501778743 + 0.987635933 0.994430645 0.336379333 + 0.260543224 0.748485221 0.331915920 + 0.494896058 0.735443557 0.835159506 + 0.752552338 0.259070497 0.339458407 + 0.242284147 0.233588459 0.009892045 + 0.756660537 0.506188625 0.839393855 + 0.003543010 0.988401552 0.994783370 + 0.258278735 0.253326488 0.325535347 + 0.511569121 0.999223544 0.329445191 + 0.513295809 0.233145272 0.163230780 + 0.986026266 0.508392114 0.666305058 + 0.005928256 0.748323383 0.834571079 + 0.486545210 0.004650979 0.671319551 + 0.250276462 0.993712333 0.500009313 + 0.747190516 0.994816567 0.174542021 + 0.245234581 0.001825036 0.822420769 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 7 + 8 8 + 9 9 + 10 10 + 11 11 + 12 12 + 13 13 + 14 14 + 15 15 + 16 16 + 17 17 + 18 18 + 19 19 + 20 20 + 21 21 + 22 22 + 23 23 + 24 24 + 25 25 + 26 26 + 27 27 + 28 28 + 29 29 + 30 30 + 31 31 + 32 32 + 33 33 + 34 34 + 35 35 + 36 36 + 37 37 + 38 38 + 39 39 + 40 40 + 41 41 + 42 42 + 43 43 + 44 44 + 45 45 + 46 46 + 47 47 + 48 48 + +---------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The requested file could not be found or opened for reading | +| k-point information. Automatic k-point generation is used as a | +| fallback, which may lead to unwanted results. | +| | + ----------------------------------------------------------------------------- + + + +Automatic generation of k-mesh. + Grid dimensions derived from KSPACING: + generate k-points for: 2 2 2 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.062245439 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 + 0.000000000 0.062245439 0.000000000 0.000000000 0.500000000 0.000000000 + 0.000000000 0.000000000 0.041496959 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.062245439 0.062245439 0.041496959 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 8 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.500000 0.000000 0.000000 1.000000 + 0.000000 0.500000 0.000000 1.000000 + 0.500000 0.500000 0.000000 1.000000 + 0.000000 0.000000 0.500000 1.000000 + 0.500000 0.000000 0.500000 1.000000 + 0.000000 0.500000 0.500000 1.000000 + 0.500000 0.500000 0.500000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.062245 0.000000 0.000000 1.000000 + 0.000000 0.062245 0.000000 1.000000 + 0.062245 0.062245 0.000000 1.000000 + 0.000000 0.000000 0.041497 1.000000 + 0.062245 0.000000 0.041497 1.000000 + 0.000000 0.062245 0.041497 1.000000 + 0.062245 0.062245 0.041497 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 360 + number of dos NEDOS = 301 number of ions NIONS = 48 + non local maximal LDIM = 7 non local SUM 2l+1 LMDIM = 25 + total plane-waves NPLWV = 324000 + max r-space proj IRMAX = 8268 max aug-charges IRDMAX= 30331 + dimension x,y,z NGX = 60 NGY = 60 NGZ = 90 + dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 180 + support grid NGXF= 120 NGYF= 120 NGZF= 180 + ions per type = 3 5 3 1 4 4 2 5 4 5 + + + + Dimension of arrays: + k-points NKPTS = 2 k-points in BZ NKDIM = 1 number of bands NBANDS= 1 + number of dos NEDOS = 3 number of ions NIONS = 3 + non local maximal LDIM = 2 non local SUM 2l+1 LMDIM = + NGX,Y,Z is equivalent to a cutoff of 12.42, 12.42, 12.42 a.u. + NGXF,Y,Z is equivalent to a cutoff of 24.84, 24.84, 24.84 a.u. + + SYSTEM = unknown system + POSCAR = Cr3 Mn5 Fe3 Co1 Ni4 Cu4 Zn2 Y5 Zr4 Nb5 M + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = T aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 14.94 14.94 22.40*2*pi/ulx,y,z + ENINI = 520.0 initial cutoff + ENAUG = 758.2 eV augmentation charge cutoff + NELM = 500; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.5E-04 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00025 -0.00025 -0.00025 -0.00025 + ROPT = -0.00025 -0.00025 -0.00025 -0.00025 + ROPT = -0.00025 -0.00025 -0.00025 -0.00025 + ROPT = -0.00025 -0.00025 -0.00025 -0.00025 + Ionic relaxation + EDIFFG = 0.5E-03 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.147E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 52.00 54.94 55.85 58.93 58.69 63.55 65.39 88.91 + POMASS = 91.22 92.00 95.94102.91106.42183.85192.22195.08 + Ionic Valenz + ZVAL = 12.00 13.00 14.00 9.00 16.00 17.00 12.00 11.00 + ZVAL = 12.00 11.00 12.00 15.00 10.00 12.00 9.00 10.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 + RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 + VCA = 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 + NELECT = 598.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.35E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 16.20 109.30 + Fermi-wavevector in a.u.,A,eV,Ry = 1.499969 2.834531 30.611851 2.249908 + Thomas-Fermi vector in A = 2.611530 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 61 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 520.00 + volume of cell : 777.46 + direct lattice vectors reciprocal lattice vectors + 8.032717050 0.000000000 0.000000000 0.124490878 0.000000000 0.000000000 + 0.000000000 8.032717050 0.000000000 0.000000000 0.124490878 0.000000000 + 0.000000000 0.000000000 12.049075575 0.000000000 0.000000000 0.082993919 + + length of vectors + 8.032717050 8.032717050 12.049075575 0.124490878 0.124490878 0.082993919 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 0.125 + 0.06224544 0.00000000 0.00000000 0.125 + 0.00000000 0.06224544 0.00000000 0.125 + 0.06224544 0.06224544 0.00000000 0.125 + 0.00000000 0.00000000 0.04149696 0.125 + 0.06224544 0.00000000 0.04149696 0.125 + 0.00000000 0.06224544 0.04149696 0.125 + 0.06224544 0.06224544 0.04149696 0.125 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 0.125 + 0.50000000 0.00000000 0.00000000 0.125 + 0.00000000 0.50000000 0.00000000 0.125 + 0.50000000 0.50000000 0.00000000 0.125 + 0.00000000 0.00000000 0.50000000 0.125 + 0.50000000 0.00000000 0.50000000 0.125 + 0.00000000 0.50000000 0.50000000 0.125 + 0.50000000 0.50000000 0.50000000 0.125 + + position of ions in fractional coordinates (direct lattice) + 0.49911381 0.24767336 0.50627452 + 0.74419776 0.76961132 0.33323884 + 0.51010262 0.48729962 0.32278244 + 0.49579613 0.25723177 0.83648077 + 0.48254532 0.73494559 0.16854820 + 0.24605747 0.25503201 0.66418290 + 0.26629221 0.74797232 0.00181508 + 0.74518372 0.51660976 0.49529692 + 0.49595672 0.99285833 0.98575861 + 0.76897144 0.25434731 0.65449336 + 0.50589981 0.50745096 0.00646274 + 0.25675248 0.76384366 0.67392971 + 0.99162711 0.51447723 0.99281226 + 0.99447920 0.24935523 0.16247719 + 0.98481497 0.73927539 0.16112688 + 0.49491722 0.50398016 0.66748025 + 0.01752832 0.51495527 0.33440574 + 0.00730263 0.00620338 0.65850612 + 0.74673114 0.00470825 0.83305893 + 0.99977379 0.74858108 0.49703066 + 0.24252441 0.49066586 0.17231778 + 0.76147086 0.75892254 0.98828246 + 0.25467721 0.50492131 0.49544714 + 0.75071610 0.76575335 0.66898908 + 0.99980865 0.26118062 0.50341787 + 0.74490113 0.50939924 0.17350543 + 0.25965187 0.99648599 0.16587580 + 0.74751793 0.98966762 0.49619076 + 0.75104849 0.24860081 0.99227446 + 0.22550776 0.50049068 0.82525916 + 0.00640132 0.25958838 0.85097981 + 0.50534458 0.74155979 0.50177874 + 0.98763593 0.99443065 0.33637933 + 0.26054322 0.74848522 0.33191592 + 0.49489606 0.73544356 0.83515951 + 0.75255234 0.25907050 0.33945841 + 0.24228415 0.23358846 0.00989205 + 0.75666054 0.50618863 0.83939386 + 0.00354301 0.98840155 0.99478337 + 0.25827874 0.25332649 0.32553535 + 0.51156912 0.99922354 0.32944519 + 0.51329581 0.23314527 0.16323078 + 0.98602627 0.50839211 0.66630506 + 0.00592826 0.74832338 0.83457108 + 0.48654521 0.00465098 0.67131955 + 0.25027646 0.99371233 0.50000931 + 0.74719052 0.99481657 0.17454202 + 0.24523458 0.00182504 0.82242077 + + position of ions in cartesian coordinates (Angst): + 4.00924000 1.98949000 6.10014000 + 5.97793000 6.18207000 4.01522000 + 4.09751000 3.91434000 3.88923000 + 3.98259000 2.06627000 10.07882000 + 3.87615000 5.90361000 2.03085000 + 1.97651000 2.04860000 8.00279000 + 2.13905000 6.00825000 0.02187000 + 5.98585000 4.14978000 5.96787000 + 3.98388000 7.97535000 11.87748000 + 6.17693000 2.04310000 7.88604000 + 4.06375000 4.07621000 0.07787000 + 2.06242000 6.13574000 8.12023000 + 7.96546000 4.13265000 11.96247000 + 7.98837000 2.00300000 1.95770000 + 7.91074000 5.93839000 1.94143000 + 3.97553000 4.04833000 8.04252000 + 0.14080000 4.13649000 4.02928000 + 0.05866000 0.04983000 7.93439000 + 5.99828000 0.03782000 10.03759000 + 8.03090000 6.01314000 5.98876000 + 1.94813000 3.94138000 2.07627000 + 6.11668000 6.09621000 11.90789000 + 2.04575000 4.05589000 5.96968000 + 6.03029000 6.15108000 8.06070000 + 8.03118000 2.09799000 6.06572000 + 5.98358000 4.09186000 2.09058000 + 2.08571000 8.00449000 1.99865000 + 6.00460000 7.94972000 5.97864000 + 6.03296000 1.99694000 11.95599000 + 1.81144000 4.02030000 9.94361000 + 0.05142000 2.08520000 10.25352000 + 4.05929000 5.95674000 6.04597000 + 7.93340000 7.98798000 4.05306000 + 2.09287000 6.01237000 3.99928000 + 3.97536000 5.90761000 10.06290000 + 6.04504000 2.08104000 4.09016000 + 1.94620000 1.87635000 0.11919000 + 6.07804000 4.06607000 10.11392000 + 0.02846000 7.93955000 11.98622000 + 2.07468000 2.03490000 3.92240000 + 4.10929000 8.02648000 3.96951000 + 4.12316000 1.87279000 1.96678000 + 7.92047000 4.08377000 8.02836000 + 0.04762000 6.01107000 10.05581000 + 3.90828000 0.03736000 8.08878000 + 2.01040000 7.98221000 6.02465000 + 6.00197000 7.99108000 2.10307000 + 1.96990000 0.01466000 9.90941000 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20885 + k-point 2 : 0.5000 0.0000 0.0000 plane waves: 20942 + k-point 3 : 0.0000 0.5000 0.0000 plane waves: 20942 + k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21020 + k-point 5 : 0.0000 0.0000 0.5000 plane waves: 20908 + k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20908 + k-point 7 : 0.0000 0.5000 0.5000 plane waves: 20908 + k-point 8 : 0.5000 0.5000 0.5000 plane waves: 20888 + + maximum and minimum number of plane-waves per node : 5300 5191 + + maximum number of plane-waves: 21020 + maximum index in each direction: + IXMAX= 14 IYMAX= 14 IZMAX= 22 + IXMIN= -15 IYMIN= -15 IZMIN= -22 + + + real space projection operators: + total allocation : 42175.82 KBytes + max/ min on nodes : 10553.19 10532.78 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 153862. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19725. kBytes + fftplans : 8164. kBytes + grid : 32576. kBytes + one-center: 360. kBytes + wavefun : 63037. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 29 NGY = 29 NGZ = 45 + (NGX =120 NGY =120 NGZ =180) + gives a total of 37845 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 598.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 2019 + Maximum index for augmentation-charges 2470 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.193 + Maximum number of real-space cells 3x 3x 2 + Maximum number of reciprocal cells 2x 2x 3 + + FEWALD: cpu time 0.0039: real time 0.0040 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0971: real time 0.1037 + SETDIJ: cpu time 0.5105: real time 0.5125 + EDDAV: cpu time 18.8668: real time 19.0640 + DOS: cpu time 0.0017: real time 0.0183 + -------------------------------------------- + LOOP: cpu time 19.4762: real time 19.6986 + + eigenvalue-minimisations : 5928 + total energy-change (2. order) : 0.8889689E+04 (-0.3077044E+05) + number of electron 598.0000000 magnetization + augmentation part 598.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00075775 + eigenvalues EBANDS = 2779.91613039 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 8889.68854239 eV + + energy without entropy = 8889.68930014 energy(sigma->0) = 8889.68879497 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 18.8501: real time 19.0198 + DOS: cpu time 0.0021: real time 0.0021 + -------------------------------------------- + LOOP: cpu time 18.8522: real time 19.0220 + + eigenvalue-minimisations : 5760 + total energy-change (2. order) :-0.8204724E+04 (-0.8000612E+04) + number of electron 598.0000000 magnetization + augmentation part 598.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00409111 + eigenvalues EBANDS = -5424.80476032 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 684.96431831 eV + + energy without entropy = 684.96840943 energy(sigma->0) = 684.96568202 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 20.4583: real time 20.6436 + DOS: cpu time 0.0017: real time 0.0087 + -------------------------------------------- + LOOP: cpu time 20.4601: real time 20.6523 + + eigenvalue-minimisations : 6592 + total energy-change (2. order) :-0.9060257E+03 (-0.7878142E+03) + number of electron 598.0000000 magnetization + augmentation part 598.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00119733 + eigenvalues EBANDS = -6330.83331228 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -221.06133986 eV + + energy without entropy = -221.06014253 energy(sigma->0) = -221.06094075 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 29.4822: real time 29.7484 + DOS: cpu time 0.0018: real time 0.0083 + -------------------------------------------- + LOOP: cpu time 29.4840: real time 29.7567 + + eigenvalue-minimisations : 10208 + total energy-change (2. order) :-0.1717287E+03 (-0.1573624E+03) + number of electron 598.0000000 magnetization + augmentation part 598.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00489141 + eigenvalues EBANDS = -6502.55831670 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -392.79003836 eV + + energy without entropy = -392.78514695 energy(sigma->0) = -392.78840789 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 31.9425: real time 32.2350 + DOS: cpu time 0.0019: real time 0.0076 + CHARGE: cpu time 0.5895: real time 0.6209 + MIXING: cpu time 0.0026: real time 0.0042 + -------------------------------------------- + LOOP: cpu time 32.5365: real time 32.8678 + + eigenvalue-minimisations : 11272 + total energy-change (2. order) :-0.2020565E+02 (-0.1947538E+02) + number of electron 598.0000037 magnetization + augmentation part 233.8854540 magnetization + + Broyden mixing: + rms(total) = 0.16710E+02 rms(broyden)= 0.16710E+02 + rms(prec ) = 0.18023E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -23167.77953276 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2358.68446052 + PAW double counting = 69832.82018455 -71526.06296893 + entropy T*S EENTRO = -0.00570959 + eigenvalues EBANDS = -6522.76314476 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -412.99568461 eV + + energy without entropy = -412.98997501 energy(sigma->0) = -412.99378141 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1520: real time 0.1600 + SETDIJ: cpu time 0.5113: real time 0.5138 + EDDIAG: cpu time 2.2383: real time 2.2634 + RMM-DIIS: cpu time 14.5214: real time 14.6930 + ORTHCH: cpu time 0.3648: real time 0.3815 + DOS: cpu time 0.0021: real time 0.0021 + CHARGE: cpu time 0.5569: real time 0.5615 + MIXING: cpu time 0.0035: real time 0.0201 + -------------------------------------------- + LOOP: cpu time 18.3503: real time 18.5954 + + eigenvalue-minimisations : 8617 + total energy-change (2. order) :-0.3741958E+03 (-0.2350003E+03) + number of electron 598.0000013 magnetization + augmentation part 291.8274933 magnetization + + Broyden mixing: + rms(total) = 0.20520E+02 rms(broyden)= 0.20520E+02 + rms(prec ) = 0.24380E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4169 + 0.4169 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -21144.68882937 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2283.47427450 + PAW double counting = 75262.52345909 -76823.41275528 + entropy T*S EENTRO = -0.00014379 + eigenvalues EBANDS = -8977.19849854 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -787.19146701 eV + + energy without entropy = -787.19132321 energy(sigma->0) = -787.19141908 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0924: real time 0.0931 + SETDIJ: cpu time 0.5062: real time 0.5081 + EDDIAG: cpu time 2.2690: real time 2.2905 + RMM-DIIS: cpu time 10.7462: real time 10.8494 + ORTHCH: cpu time 0.3675: real time 0.3704 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5833: real time 0.5884 + MIXING: cpu time 0.0031: real time 0.0078 + -------------------------------------------- + LOOP: cpu time 14.5698: real time 14.7101 + + eigenvalue-minimisations : 6162 + total energy-change (2. order) : 0.3850245E+03 (-0.3722986E+02) + number of electron 598.0000021 magnetization + augmentation part 260.8198668 magnetization + + Broyden mixing: + rms(total) = 0.10204E+02 rms(broyden)= 0.10203E+02 + rms(prec ) = 0.13148E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5349 + 0.7091 0.3606 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22087.35852192 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2317.64962465 + PAW double counting = 79117.69296410 -80846.63728075 + entropy T*S EENTRO = 0.00158346 + eigenvalues EBANDS = -7515.62638695 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -402.16699104 eV + + energy without entropy = -402.16857450 energy(sigma->0) = -402.16751886 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0908: real time 0.0914 + SETDIJ: cpu time 0.5051: real time 0.5070 + EDDIAG: cpu time 2.2336: real time 2.2538 + RMM-DIIS: cpu time 14.9399: real time 15.0851 + ORTHCH: cpu time 0.3629: real time 0.3722 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.5684: real time 0.5743 + MIXING: cpu time 0.0027: real time 0.0027 + -------------------------------------------- + LOOP: cpu time 18.7052: real time 18.8884 + + eigenvalue-minimisations : 8814 + total energy-change (2. order) :-0.1690322E+03 (-0.3738076E+02) + number of electron 598.0000058 magnetization + augmentation part 255.7328074 magnetization + + Broyden mixing: + rms(total) = 0.15691E+02 rms(broyden)= 0.15691E+02 + rms(prec ) = 0.21165E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6251 + 1.3534 0.3573 0.1645 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22218.15902420 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2320.37596897 + PAW double counting = 81274.12964998 -83069.26133315 + entropy T*S EENTRO = -0.00046448 + eigenvalues EBANDS = -7490.39503610 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -571.19921261 eV + + energy without entropy = -571.19874813 energy(sigma->0) = -571.19905778 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0940: real time 0.0948 + SETDIJ: cpu time 0.4986: real time 0.5011 + EDDIAG: cpu time 2.2297: real time 2.2502 + RMM-DIIS: cpu time 14.0143: real time 14.1481 + ORTHCH: cpu time 0.3697: real time 0.3728 + DOS: cpu time 0.0026: real time 0.0027 + CHARGE: cpu time 0.5903: real time 0.5954 + MIXING: cpu time 0.0028: real time 0.0049 + -------------------------------------------- + LOOP: cpu time 17.8019: real time 17.9700 + + eigenvalue-minimisations : 8258 + total energy-change (2. order) : 0.6748006E+02 (-0.2732872E+02) + number of electron 598.0000019 magnetization + augmentation part 250.1368470 magnetization + + Broyden mixing: + rms(total) = 0.16505E+02 rms(broyden)= 0.16504E+02 + rms(prec ) = 0.21286E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5771 + 1.6276 0.3489 0.1659 0.1659 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22216.35854301 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2321.14625911 + PAW double counting = 84885.00876916 -86719.58512005 + entropy T*S EENTRO = -0.00442690 + eigenvalues EBANDS = -7386.03711912 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -503.71915443 eV + + energy without entropy = -503.71472753 energy(sigma->0) = -503.71767880 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0888: real time 0.0894 + SETDIJ: cpu time 0.5125: real time 0.5144 + EDDIAG: cpu time 2.2787: real time 2.2991 + RMM-DIIS: cpu time 12.5573: real time 12.6764 + ORTHCH: cpu time 0.3777: real time 0.3848 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5935: real time 0.5987 + MIXING: cpu time 0.0028: real time 0.0028 + -------------------------------------------- + LOOP: cpu time 16.4135: real time 16.5679 + + eigenvalue-minimisations : 7248 + total energy-change (2. order) : 0.8663154E+02 (-0.1697746E+02) + number of electron 598.0000037 magnetization + augmentation part 258.7538836 magnetization + + Broyden mixing: + rms(total) = 0.85459E+01 rms(broyden)= 0.85453E+01 + rms(prec ) = 0.11793E+02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5001 + 1.6300 0.3567 0.1935 0.1935 0.1270 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22008.08454292 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2316.11177402 + PAW double counting = 86521.30760028 -88371.18682562 + entropy T*S EENTRO = 0.00139410 + eigenvalues EBANDS = -7487.34803696 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -417.08761072 eV + + energy without entropy = -417.08900482 energy(sigma->0) = -417.08807542 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0917: real time 0.0953 + SETDIJ: cpu time 0.5167: real time 0.5188 + EDDIAG: cpu time 2.3206: real time 2.3439 + RMM-DIIS: cpu time 13.8414: real time 13.9765 + ORTHCH: cpu time 0.3627: real time 0.3716 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5898: real time 0.5949 + MIXING: cpu time 0.0027: real time 0.0027 + -------------------------------------------- + LOOP: cpu time 17.7277: real time 17.9059 + + eigenvalue-minimisations : 8120 + total energy-change (2. order) : 0.4357515E+02 (-0.5562364E+01) + number of electron 598.0000018 magnetization + augmentation part 257.6871105 magnetization + + Broyden mixing: + rms(total) = 0.56129E+01 rms(broyden)= 0.56125E+01 + rms(prec ) = 0.74396E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4494 + 1.6121 0.3079 0.2098 0.2098 0.2145 0.1421 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22077.91497527 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2317.50209191 + PAW double counting = 86841.58615117 -88698.12041239 + entropy T*S EENTRO = 0.00033363 + eigenvalues EBANDS = -7368.67667155 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -373.51245611 eV + + energy without entropy = -373.51278974 energy(sigma->0) = -373.51256732 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0914: real time 0.0951 + SETDIJ: cpu time 0.5003: real time 0.5021 + EDDIAG: cpu time 2.2764: real time 2.2974 + RMM-DIIS: cpu time 13.7842: real time 13.9137 + ORTHCH: cpu time 0.3633: real time 0.3662 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5886: real time 0.5937 + MIXING: cpu time 0.0029: real time 0.0029 + -------------------------------------------- + LOOP: cpu time 17.6092: real time 17.7733 + + eigenvalue-minimisations : 8156 + total energy-change (2. order) : 0.2527615E+01 (-0.3741501E+01) + number of electron 598.0000045 magnetization + augmentation part 255.1377064 magnetization + + Broyden mixing: + rms(total) = 0.58140E+01 rms(broyden)= 0.58136E+01 + rms(prec ) = 0.75072E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4506 + 1.6588 0.3880 0.3880 0.2365 0.2365 0.1513 0.0954 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22151.78012950 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2319.03398479 + PAW double counting = 86941.40372565 -88797.54687214 + entropy T*S EENTRO = -0.00430915 + eigenvalues EBANDS = -7294.20226706 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -370.98484103 eV + + energy without entropy = -370.98053188 energy(sigma->0) = -370.98340465 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.0884: real time 0.0891 + SETDIJ: cpu time 0.5025: real time 0.5044 + EDDIAG: cpu time 2.2698: real time 2.2906 + RMM-DIIS: cpu time 15.4009: real time 15.5524 + ORTHCH: cpu time 0.3619: real time 0.3722 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.6043: real time 0.6101 + MIXING: cpu time 0.0030: real time 0.0030 + -------------------------------------------- + LOOP: cpu time 19.2325: real time 19.4234 + + eigenvalue-minimisations : 9061 + total energy-change (2. order) : 0.8585630E+00 (-0.1810961E+01) + number of electron 598.0000020 magnetization + augmentation part 255.3931062 magnetization + + Broyden mixing: + rms(total) = 0.54375E+01 rms(broyden)= 0.54371E+01 + rms(prec ) = 0.73674E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4255 + 1.6756 0.4401 0.4401 0.2410 0.2410 0.1576 0.1114 0.0975 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22121.90538733 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2317.66712556 + PAW double counting = 86983.20916671 -88832.03799141 + entropy T*S EENTRO = -0.00380126 + eigenvalues EBANDS = -7329.16641670 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -370.12627805 eV + + energy without entropy = -370.12247679 energy(sigma->0) = -370.12501096 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.0919: real time 0.1071 + SETDIJ: cpu time 0.5032: real time 0.5050 + EDDIAG: cpu time 2.3246: real time 2.3460 + RMM-DIIS: cpu time 16.4756: real time 16.6367 + ORTHCH: cpu time 0.3837: real time 0.3866 + DOS: cpu time 0.0026: real time 0.0026 + CHARGE: cpu time 0.5834: real time 0.5885 + MIXING: cpu time 0.0030: real time 0.0030 + -------------------------------------------- + LOOP: cpu time 20.3680: real time 20.5754 + + eigenvalue-minimisations : 9678 + total energy-change (2. order) : 0.6289690E+01 (-0.7103577E+00) + number of electron 598.0000034 magnetization + augmentation part 253.9980103 magnetization + + Broyden mixing: + rms(total) = 0.51149E+01 rms(broyden)= 0.51146E+01 + rms(prec ) = 0.67270E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4208 + 1.7127 0.5401 0.5401 0.2288 0.2288 0.2141 0.1188 0.1188 0.0847 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22104.31204419 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2316.77938300 + PAW double counting = 86998.87575690 -88843.44511300 + entropy T*S EENTRO = -0.00190545 + eigenvalues EBANDS = -7343.84369206 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -363.83658841 eV + + energy without entropy = -363.83468296 energy(sigma->0) = -363.83595326 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.0922: real time 0.0957 + SETDIJ: cpu time 0.5027: real time 0.5045 + EDDIAG: cpu time 2.2569: real time 2.2775 + RMM-DIIS: cpu time 14.9399: real time 15.0808 + ORTHCH: cpu time 0.3580: real time 0.3666 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5722: real time 0.5771 + MIXING: cpu time 0.0029: real time 0.0029 + -------------------------------------------- + LOOP: cpu time 18.7271: real time 18.9073 + + eigenvalue-minimisations : 8893 + total energy-change (2. order) : 0.1937486E+01 (-0.7131425E+00) + number of electron 598.0000029 magnetization + augmentation part 255.4601658 magnetization + + Broyden mixing: + rms(total) = 0.42495E+01 rms(broyden)= 0.42492E+01 + rms(prec ) = 0.54585E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4327 + 1.7402 0.7099 0.7099 0.2823 0.2255 0.2255 0.1363 0.1363 0.0897 0.0711 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22097.31914051 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2316.08293873 + PAW double counting = 87050.08267138 -88886.71021501 + entropy T*S EENTRO = 0.00496632 + eigenvalues EBANDS = -7356.15135012 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -361.89910283 eV + + energy without entropy = -361.90406915 energy(sigma->0) = -361.90075827 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.0892: real time 0.0898 + SETDIJ: cpu time 0.4994: real time 0.5013 + EDDIAG: cpu time 2.2572: real time 2.2801 + RMM-DIIS: cpu time 16.3374: real time 16.5023 + ORTHCH: cpu time 0.3683: real time 0.3771 + DOS: cpu time 0.0027: real time 0.0027 + CHARGE: cpu time 0.5950: real time 0.6006 + MIXING: cpu time 0.0035: real time 0.0058 + -------------------------------------------- + LOOP: cpu time 20.1527: real time 20.3598 + + eigenvalue-minimisations : 9626 + total energy-change (2. order) : 0.1618565E+01 (-0.6904645E+00) + number of electron 598.0000031 magnetization + augmentation part 258.0878393 magnetization + + Broyden mixing: + rms(total) = 0.34813E+01 rms(broyden)= 0.34809E+01 + rms(prec ) = 0.45435E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4507 + 1.7308 0.9304 0.9304 0.3565 0.2299 0.2299 0.1632 0.1353 0.0968 0.0772 + 0.0772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22089.36779835 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.27824881 + PAW double counting = 87026.35290230 -88852.85965682 + entropy T*S EENTRO = 0.00188595 + eigenvalues EBANDS = -7371.79714605 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -360.28053779 eV + + energy without entropy = -360.28242374 energy(sigma->0) = -360.28116644 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.0919: real time 0.0974 + SETDIJ: cpu time 0.5003: real time 0.5021 + EDDIAG: cpu time 2.3923: real time 2.4153 + RMM-DIIS: cpu time 16.4127: real time 16.5671 + ORTHCH: cpu time 0.3862: real time 0.3891 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5834: real time 0.5886 + MIXING: cpu time 0.0036: real time 0.0037 + -------------------------------------------- + LOOP: cpu time 20.3729: real time 20.5656 + + eigenvalue-minimisations : 9655 + total energy-change (2. order) : 0.1979523E+01 (-0.5180134E+00) + number of electron 598.0000024 magnetization + augmentation part 259.0268535 magnetization + + Broyden mixing: + rms(total) = 0.28839E+01 rms(broyden)= 0.28837E+01 + rms(prec ) = 0.37299E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4372 + 1.6797 1.0249 1.0249 0.3648 0.2271 0.2271 0.1794 0.1445 0.1062 0.1062 + 0.0935 0.0686 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22075.94797851 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.39962108 + PAW double counting = 86873.83184572 -88684.68682588 + entropy T*S EENTRO = 0.00468232 + eigenvalues EBANDS = -7398.01338615 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -358.30101503 eV + + energy without entropy = -358.30569735 energy(sigma->0) = -358.30257580 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 0.0909: real time 0.0944 + SETDIJ: cpu time 0.5012: real time 0.5032 + EDDIAG: cpu time 2.2903: real time 2.3107 + RMM-DIIS: cpu time 16.7459: real time 16.9042 + ORTHCH: cpu time 0.3647: real time 0.3766 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5826: real time 0.5877 + MIXING: cpu time 0.0032: real time 0.0033 + -------------------------------------------- + LOOP: cpu time 20.5810: real time 20.7822 + + eigenvalue-minimisations : 9890 + total energy-change (2. order) : 0.8008630E+00 (-0.2548363E+00) + number of electron 598.0000027 magnetization + augmentation part 258.1905750 magnetization + + Broyden mixing: + rms(total) = 0.25189E+01 rms(broyden)= 0.25187E+01 + rms(prec ) = 0.34329E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4393 + 1.5409 1.1768 1.1768 0.3394 0.3394 0.2301 0.2301 0.1847 0.1348 0.1148 + 0.0913 0.0824 0.0688 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22081.31054266 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.44162118 + PAW double counting = 86751.76107023 -88553.55107496 + entropy T*S EENTRO = 0.00363477 + eigenvalues EBANDS = -7400.95588697 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -357.50015203 eV + + energy without entropy = -357.50378680 energy(sigma->0) = -357.50136362 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 0.0907: real time 0.0943 + SETDIJ: cpu time 0.5020: real time 0.5040 + EDDIAG: cpu time 2.2715: real time 2.2928 + RMM-DIIS: cpu time 16.5032: real time 16.6769 + ORTHCH: cpu time 0.3858: real time 0.4409 + DOS: cpu time 0.0022: real time 0.0031 + CHARGE: cpu time 0.6049: real time 0.6105 + MIXING: cpu time 0.0054: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 20.3656: real time 20.6380 + + eigenvalue-minimisations : 9724 + total energy-change (2. order) :-0.2834658E+00 (-0.2043865E+00) + number of electron 598.0000027 magnetization + augmentation part 258.2682777 magnetization + + Broyden mixing: + rms(total) = 0.27166E+01 rms(broyden)= 0.27163E+01 + rms(prec ) = 0.35883E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4525 + 1.5129 1.5129 1.1177 0.4675 0.4675 0.2269 0.2269 0.2063 0.1447 0.1193 + 0.1043 0.0804 0.0804 0.0672 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22095.04295490 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.56613442 + PAW double counting = 86629.79039836 -88421.65796008 + entropy T*S EENTRO = -0.00081801 + eigenvalues EBANDS = -7397.54944398 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -357.78361781 eV + + energy without entropy = -357.78279980 energy(sigma->0) = -357.78334514 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 0.0916: real time 0.1034 + SETDIJ: cpu time 0.5005: real time 0.5025 + EDDIAG: cpu time 2.4399: real time 2.5422 + RMM-DIIS: cpu time 16.7019: real time 16.8757 + ORTHCH: cpu time 0.3591: real time 0.3622 + DOS: cpu time 0.0021: real time 0.0022 + CHARGE: cpu time 0.5851: real time 0.5903 + MIXING: cpu time 0.0045: real time 0.0045 + -------------------------------------------- + LOOP: cpu time 20.6848: real time 20.9830 + + eigenvalue-minimisations : 9807 + total energy-change (2. order) : 0.2370381E+00 (-0.2427995E+00) + number of electron 598.0000024 magnetization + augmentation part 258.5932017 magnetization + + Broyden mixing: + rms(total) = 0.26391E+01 rms(broyden)= 0.26388E+01 + rms(prec ) = 0.34663E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4840 + 1.9129 1.9129 0.8545 0.5594 0.5594 0.2858 0.2276 0.2276 0.1637 0.1345 + 0.0961 0.0945 0.0945 0.0720 0.0650 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22107.41135956 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.69160811 + PAW double counting = 86520.81872521 -88302.59871319 + entropy T*S EENTRO = 0.00021871 + eigenvalues EBANDS = -7395.15808539 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -357.54657974 eV + + energy without entropy = -357.54679844 energy(sigma->0) = -357.54665264 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 0.0997: real time 0.1004 + SETDIJ: cpu time 0.5090: real time 0.5112 + EDDIAG: cpu time 2.2760: real time 2.2984 + RMM-DIIS: cpu time 16.4585: real time 16.6411 + ORTHCH: cpu time 0.3704: real time 0.3821 + DOS: cpu time 0.0024: real time 0.0024 + CHARGE: cpu time 0.6400: real time 0.6457 + MIXING: cpu time 0.0068: real time 0.0068 + -------------------------------------------- + LOOP: cpu time 20.3628: real time 20.5880 + + eigenvalue-minimisations : 9794 + total energy-change (2. order) :-0.1050871E+01 (-0.4064599E+00) + number of electron 598.0000032 magnetization + augmentation part 258.9576148 magnetization + + Broyden mixing: + rms(total) = 0.29039E+01 rms(broyden)= 0.29035E+01 + rms(prec ) = 0.41893E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4893 + 1.9443 1.9443 0.9979 0.6513 0.6513 0.3478 0.2306 0.2306 0.1689 0.1382 + 0.1088 0.1088 0.0860 0.0860 0.0691 0.0644 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22124.38367747 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2314.86168538 + PAW double counting = 86396.79745619 -88163.67038197 + entropy T*S EENTRO = 0.00723607 + eigenvalues EBANDS = -7394.32079532 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -358.59745074 eV + + energy without entropy = -358.60468681 energy(sigma->0) = -358.59986277 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 22) --------------------------------------- + + + POTLOK: cpu time 0.0954: real time 0.1004 + SETDIJ: cpu time 0.5032: real time 0.5051 + EDDIAG: cpu time 2.3678: real time 2.4104 + RMM-DIIS: cpu time 16.8989: real time 17.0646 + ORTHCH: cpu time 0.3736: real time 0.3852 + DOS: cpu time 0.0046: real time 0.0046 + CHARGE: cpu time 0.5818: real time 0.5871 + MIXING: cpu time 0.0063: real time 0.0064 + -------------------------------------------- + LOOP: cpu time 20.8317: real time 21.0638 + + eigenvalue-minimisations : 9740 + total energy-change (2. order) : 0.1361900E+01 (-0.1706516E+00) + number of electron 598.0000030 magnetization + augmentation part 258.2285127 magnetization + + Broyden mixing: + rms(total) = 0.20379E+01 rms(broyden)= 0.20376E+01 + rms(prec ) = 0.28529E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4887 + 1.9833 1.9833 1.1257 0.7068 0.7068 0.3700 0.2310 0.2310 0.1721 0.1397 + 0.1397 0.1124 0.1004 0.0862 0.0862 0.0701 0.0636 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22128.22886940 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.13245009 + PAW double counting = 86424.00926039 -88187.42049973 + entropy T*S EENTRO = 0.00283433 + eigenvalues EBANDS = -7392.84175297 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -357.23555091 eV + + energy without entropy = -357.23838524 energy(sigma->0) = -357.23649569 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 23) --------------------------------------- + + + POTLOK: cpu time 0.0910: real time 0.0945 + SETDIJ: cpu time 0.5032: real time 0.5051 + EDDIAG: cpu time 2.3402: real time 2.3847 + RMM-DIIS: cpu time 16.6224: real time 16.7814 + ORTHCH: cpu time 0.3659: real time 0.3754 + DOS: cpu time 0.0018: real time 0.0018 + CHARGE: cpu time 0.5690: real time 0.5747 + MIXING: cpu time 0.0038: real time 0.0038 + -------------------------------------------- + LOOP: cpu time 20.4972: real time 20.7214 + + eigenvalue-minimisations : 9752 + total energy-change (2. order) : 0.7267505E+00 (-0.1202440E+00) + number of electron 598.0000031 magnetization + augmentation part 258.0979446 magnetization + + Broyden mixing: + rms(total) = 0.18257E+01 rms(broyden)= 0.18256E+01 + rms(prec ) = 0.26056E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4934 + 1.7788 1.7788 1.6565 0.7713 0.7713 0.3532 0.3263 0.2286 0.2286 0.1936 + 0.1569 0.1330 0.0997 0.0997 0.0893 0.0813 0.0695 0.0640 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22138.53910475 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.53339212 + PAW double counting = 86489.50545804 -88251.97912733 + entropy T*S EENTRO = 0.00640159 + eigenvalues EBANDS = -7383.14684651 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -356.50880045 eV + + energy without entropy = -356.51520204 energy(sigma->0) = -356.51093432 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 24) --------------------------------------- + + + POTLOK: cpu time 0.0904: real time 0.0964 + SETDIJ: cpu time 0.5056: real time 0.5078 + EDDIAG: cpu time 2.2928: real time 2.3154 + RMM-DIIS: cpu time 16.3934: real time 16.5690 + ORTHCH: cpu time 0.5048: real time 0.5382 + DOS: cpu time 0.0023: real time 0.0160 + CHARGE: cpu time 0.5724: real time 0.6263 + MIXING: cpu time 0.0047: real time 0.0146 + -------------------------------------------- + LOOP: cpu time 20.3667: real time 20.6848 + + eigenvalue-minimisations : 9711 + total energy-change (2. order) :-0.1865655E+00 (-0.1090904E+00) + number of electron 598.0000028 magnetization + augmentation part 258.6387415 magnetization + + Broyden mixing: + rms(total) = 0.18974E+01 rms(broyden)= 0.18974E+01 + rms(prec ) = 0.26624E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5023 + 2.1115 1.7346 1.7346 0.8003 0.8003 0.4064 0.4064 0.2291 0.2291 0.1891 + 0.1575 0.1307 0.1051 0.1029 0.1029 0.0848 0.0848 0.0698 0.0639 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22132.32818053 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.36536127 + PAW double counting = 86602.09153906 -88364.29329117 + entropy T*S EENTRO = 0.00519273 + eigenvalues EBANDS = -7389.64701373 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -356.69536599 eV + + energy without entropy = -356.70055872 energy(sigma->0) = -356.69709690 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 25) --------------------------------------- + + + POTLOK: cpu time 0.0973: real time 0.1153 + SETDIJ: cpu time 0.5050: real time 0.5166 + EDDIAG: cpu time 2.3116: real time 2.3891 + RMM-DIIS: cpu time 17.1677: real time 17.3407 + ORTHCH: cpu time 0.3781: real time 0.3812 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5738: real time 0.5790 + MIXING: cpu time 0.0040: real time 0.0040 + -------------------------------------------- + LOOP: cpu time 21.0396: real time 21.3271 + + eigenvalue-minimisations : 9680 + total energy-change (2. order) : 0.6404732E+00 (-0.4406708E-01) + number of electron 598.0000026 magnetization + augmentation part 258.4566498 magnetization + + Broyden mixing: + rms(total) = 0.13172E+01 rms(broyden)= 0.13170E+01 + rms(prec ) = 0.18748E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4912 + 2.3977 1.6128 1.6128 0.8314 0.8314 0.4441 0.4032 0.2288 0.2288 0.2055 + 0.1640 0.1324 0.1324 0.1051 0.0988 0.0910 0.0910 0.0802 0.0696 0.0639 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22131.22943528 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.41299586 + PAW double counting = 86654.71416990 -88415.22622159 + entropy T*S EENTRO = 0.00245233 + eigenvalues EBANDS = -7391.83988044 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -356.05489284 eV + + energy without entropy = -356.05734517 energy(sigma->0) = -356.05571029 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 26) --------------------------------------- + + + POTLOK: cpu time 0.0912: real time 0.0919 + SETDIJ: cpu time 0.5049: real time 0.5069 + EDDIAG: cpu time 2.5021: real time 2.5280 + RMM-DIIS: cpu time 16.6827: real time 16.8608 + ORTHCH: cpu time 0.3651: real time 0.3679 + DOS: cpu time 0.0020: real time 0.0020 + CHARGE: cpu time 0.5929: real time 0.5984 + MIXING: cpu time 0.0074: real time 0.0355 + -------------------------------------------- + LOOP: cpu time 20.7482: real time 20.9915 + + eigenvalue-minimisations : 9885 + total energy-change (2. order) : 0.3021142E+00 (-0.2353108E-01) + number of electron 598.0000029 magnetization + augmentation part 258.1294310 magnetization + + Broyden mixing: + rms(total) = 0.10827E+01 rms(broyden)= 0.10826E+01 + rms(prec ) = 0.15378E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4818 + 2.6087 1.5326 1.1330 1.1330 0.8783 0.4364 0.4364 0.3320 0.2295 0.2295 + 0.1739 0.1446 0.1446 0.1292 0.0995 0.0995 0.0894 0.0811 0.0639 0.0698 + 0.0718 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22136.29920119 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.56372531 + PAW double counting = 86644.92791414 -88403.42327697 + entropy T*S EENTRO = 0.00064835 + eigenvalues EBANDS = -7388.63361470 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.75277868 eV + + energy without entropy = -355.75342703 energy(sigma->0) = -355.75299480 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 27) --------------------------------------- + + + POTLOK: cpu time 0.0954: real time 0.0961 + SETDIJ: cpu time 0.5103: real time 0.5124 + EDDIAG: cpu time 2.3005: real time 2.3216 + RMM-DIIS: cpu time 16.4440: real time 16.6005 + ORTHCH: cpu time 0.3903: real time 0.3938 + DOS: cpu time 0.0057: real time 0.0058 + CHARGE: cpu time 0.5892: real time 0.5945 + MIXING: cpu time 0.0080: real time 0.0081 + -------------------------------------------- + LOOP: cpu time 20.3433: real time 20.5326 + + eigenvalue-minimisations : 9796 + total energy-change (2. order) : 0.1748322E+00 (-0.1345889E-01) + number of electron 598.0000028 magnetization + augmentation part 257.8224152 magnetization + + Broyden mixing: + rms(total) = 0.76688E+00 rms(broyden)= 0.76682E+00 + rms(prec ) = 0.10847E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4859 + 2.6843 1.7955 1.1792 1.1792 0.7263 0.4914 0.4914 0.3516 0.2300 0.2300 + 0.1729 0.1729 0.1683 0.1315 0.1043 0.1017 0.1017 0.0852 0.0852 0.0639 + 0.0696 0.0734 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22140.36758024 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.69155681 + PAW double counting = 86631.75399345 -88389.07613715 + entropy T*S EENTRO = -0.00093938 + eigenvalues EBANDS = -7385.68986639 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.57794652 eV + + energy without entropy = -355.57700714 energy(sigma->0) = -355.57763339 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 28) --------------------------------------- + + + POTLOK: cpu time 0.0914: real time 0.0920 + SETDIJ: cpu time 0.5031: real time 0.5051 + EDDIAG: cpu time 2.2877: real time 2.3099 + RMM-DIIS: cpu time 16.8229: real time 17.0053 + ORTHCH: cpu time 0.3956: real time 0.4383 + DOS: cpu time 0.0024: real time 0.0024 + CHARGE: cpu time 0.6010: real time 0.6067 + MIXING: cpu time 0.0046: real time 0.0046 + -------------------------------------------- + LOOP: cpu time 20.7086: real time 20.9642 + + eigenvalue-minimisations : 9630 + total energy-change (2. order) :-0.2176190E-01 (-0.1373843E-01) + number of electron 598.0000027 magnetization + augmentation part 257.8549756 magnetization + + Broyden mixing: + rms(total) = 0.87335E+00 rms(broyden)= 0.87330E+00 + rms(prec ) = 0.12486E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4826 + 2.5506 1.9531 1.2010 1.2010 0.7415 0.5581 0.5581 0.3375 0.2966 0.2287 + 0.2287 0.1842 0.1580 0.1269 0.1269 0.1009 0.1009 0.0859 0.0859 0.0773 + 0.0696 0.0638 0.0638 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22141.73994051 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.71636258 + PAW double counting = 86614.36637375 -88370.98039788 + entropy T*S EENTRO = 0.00016953 + eigenvalues EBANDS = -7385.07330225 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.59970842 eV + + energy without entropy = -355.59987795 energy(sigma->0) = -355.59976493 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 29) --------------------------------------- + + + POTLOK: cpu time 0.0919: real time 0.0960 + SETDIJ: cpu time 0.5034: real time 0.5059 + EDDIAG: cpu time 2.4633: real time 2.4862 + RMM-DIIS: cpu time 16.5217: real time 16.6752 + ORTHCH: cpu time 0.3633: real time 0.3721 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5895: real time 0.5946 + MIXING: cpu time 0.0072: real time 0.0073 + -------------------------------------------- + LOOP: cpu time 20.5426: real time 20.7397 + + eigenvalue-minimisations : 9782 + total energy-change (2. order) : 0.5845636E-01 (-0.6041247E-02) + number of electron 598.0000029 magnetization + augmentation part 257.8319757 magnetization + + Broyden mixing: + rms(total) = 0.72728E+00 rms(broyden)= 0.72726E+00 + rms(prec ) = 0.10242E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4773 + 2.4324 2.0777 1.2187 1.2187 0.7705 0.6113 0.6113 0.3452 0.3452 0.2287 + 0.2287 0.1868 0.1586 0.1301 0.1177 0.1177 0.0985 0.0985 0.0905 0.0817 + 0.0817 0.0639 0.0694 0.0711 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22140.20753969 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.69191412 + PAW double counting = 86602.48570548 -88358.72988009 + entropy T*S EENTRO = -0.00183689 + eigenvalues EBANDS = -7386.89064136 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.54125206 eV + + energy without entropy = -355.53941517 energy(sigma->0) = -355.54063977 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 30) --------------------------------------- + + + POTLOK: cpu time 0.0960: real time 0.1012 + SETDIJ: cpu time 0.5056: real time 0.5075 + EDDIAG: cpu time 2.4135: real time 2.4348 + RMM-DIIS: cpu time 16.3434: real time 16.4994 + ORTHCH: cpu time 0.3688: real time 0.3772 + DOS: cpu time 0.0021: real time 0.0022 + CHARGE: cpu time 0.5768: real time 0.5815 + MIXING: cpu time 0.0078: real time 0.0079 + -------------------------------------------- + LOOP: cpu time 20.3140: real time 20.5117 + + eigenvalue-minimisations : 9656 + total energy-change (2. order) :-0.2890144E-01 (-0.6260356E-02) + number of electron 598.0000027 magnetization + augmentation part 257.9035268 magnetization + + Broyden mixing: + rms(total) = 0.82770E+00 rms(broyden)= 0.82766E+00 + rms(prec ) = 0.11820E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4837 + 2.5241 2.0711 1.2898 1.2898 0.7601 0.6977 0.6977 0.3826 0.3826 0.2289 + 0.2289 0.2242 0.1722 0.1438 0.1438 0.1329 0.1004 0.1004 0.0891 0.0838 + 0.0838 0.0639 0.0696 0.0723 0.0591 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22138.71238097 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.64531594 + PAW double counting = 86593.38368293 -88349.63020558 + entropy T*S EENTRO = 0.00022703 + eigenvalues EBANDS = -7388.36781923 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.57015350 eV + + energy without entropy = -355.57038052 energy(sigma->0) = -355.57022917 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 31) --------------------------------------- + + + POTLOK: cpu time 0.0973: real time 0.1054 + SETDIJ: cpu time 0.5004: real time 0.5021 + EDDIAG: cpu time 2.5788: real time 2.5991 + RMM-DIIS: cpu time 16.4468: real time 16.5971 + ORTHCH: cpu time 0.3633: real time 0.3779 + DOS: cpu time 0.0026: real time 0.0026 + CHARGE: cpu time 0.5854: real time 0.5904 + MIXING: cpu time 0.0053: real time 0.0053 + -------------------------------------------- + LOOP: cpu time 20.5798: real time 20.7800 + + eigenvalue-minimisations : 9537 + total energy-change (2. order) : 0.5018354E-01 (-0.3397654E-02) + number of electron 598.0000028 magnetization + augmentation part 257.8496310 magnetization + + Broyden mixing: + rms(total) = 0.70844E+00 rms(broyden)= 0.70843E+00 + rms(prec ) = 0.10060E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5007 + 2.8131 2.0033 1.4557 1.4557 0.7764 0.7764 0.6597 0.4575 0.3914 0.2925 + 0.2292 0.2292 0.1750 0.1619 0.1619 0.1282 0.1282 0.1008 0.1008 0.0866 + 0.0866 0.0801 0.0701 0.0704 0.0640 0.0643 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22138.67750030 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.65934002 + PAW double counting = 86584.28106006 -88340.08928026 + entropy T*S EENTRO = -0.00155420 + eigenvalues EBANDS = -7388.80306165 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.51996995 eV + + energy without entropy = -355.51841575 energy(sigma->0) = -355.51945189 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 32) --------------------------------------- + + + POTLOK: cpu time 0.0912: real time 0.0954 + SETDIJ: cpu time 0.5039: real time 0.5058 + EDDIAG: cpu time 2.3752: real time 2.3951 + RMM-DIIS: cpu time 16.1360: real time 16.3001 + ORTHCH: cpu time 0.3789: real time 0.4338 + DOS: cpu time 0.0019: real time 0.0029 + CHARGE: cpu time 0.5687: real time 0.5733 + MIXING: cpu time 0.0063: real time 0.0326 + -------------------------------------------- + LOOP: cpu time 20.0621: real time 20.3389 + + eigenvalue-minimisations : 9543 + total energy-change (2. order) : 0.2719164E-01 (-0.3368654E-02) + number of electron 598.0000028 magnetization + augmentation part 257.7316045 magnetization + + Broyden mixing: + rms(total) = 0.66173E+00 rms(broyden)= 0.66171E+00 + rms(prec ) = 0.95417E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5011 + 2.8487 2.0144 1.5624 1.5624 0.8214 0.8214 0.5696 0.5696 0.3985 0.3254 + 0.2292 0.2292 0.1791 0.1791 0.1641 0.1300 0.1300 0.1007 0.1007 0.0870 + 0.0870 0.0787 0.0639 0.0695 0.0742 0.0726 0.0604 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.75341773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.70217924 + PAW double counting = 86576.26946772 -88331.75281328 + entropy T*S EENTRO = -0.00141459 + eigenvalues EBANDS = -7388.06780604 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.49277831 eV + + energy without entropy = -355.49136372 energy(sigma->0) = -355.49230678 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 33) --------------------------------------- + + + POTLOK: cpu time 0.0941: real time 0.1005 + SETDIJ: cpu time 0.5116: real time 0.5208 + EDDIAG: cpu time 2.4247: real time 2.5301 + RMM-DIIS: cpu time 15.8765: real time 16.0279 + ORTHCH: cpu time 0.4549: real time 0.4666 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5778: real time 0.5827 + MIXING: cpu time 0.0052: real time 0.0053 + -------------------------------------------- + LOOP: cpu time 19.9472: real time 20.2362 + + eigenvalue-minimisations : 9416 + total energy-change (2. order) : 0.4998567E-01 (-0.2657438E-02) + number of electron 598.0000028 magnetization + augmentation part 257.6256503 magnetization + + Broyden mixing: + rms(total) = 0.49199E+00 rms(broyden)= 0.49196E+00 + rms(prec ) = 0.69531E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5123 + 2.6681 1.9266 1.7823 1.7823 0.9433 0.9433 0.5918 0.5918 0.5016 0.3409 + 0.2740 0.2289 0.2289 0.1817 0.1527 0.1527 0.1343 0.1309 0.1007 0.1007 + 0.0867 0.0867 0.0812 0.0698 0.0715 0.0650 0.0638 0.0634 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.30545638 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.72067076 + PAW double counting = 86578.95518528 -88334.48980984 + entropy T*S EENTRO = -0.00348549 + eigenvalues EBANDS = -7388.43092334 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.44279264 eV + + energy without entropy = -355.43930715 energy(sigma->0) = -355.44163081 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 34) --------------------------------------- + + + POTLOK: cpu time 0.0944: real time 0.0983 + SETDIJ: cpu time 0.4996: real time 0.5013 + EDDIAG: cpu time 2.3107: real time 2.3311 + RMM-DIIS: cpu time 16.3102: real time 16.4792 + ORTHCH: cpu time 0.3866: real time 0.4015 + DOS: cpu time 0.0023: real time 0.0131 + CHARGE: cpu time 0.5901: real time 0.6298 + MIXING: cpu time 0.0056: real time 0.0108 + -------------------------------------------- + LOOP: cpu time 20.1996: real time 20.4663 + + eigenvalue-minimisations : 9474 + total energy-change (2. order) : 0.4248085E-01 (-0.3123282E-02) + number of electron 598.0000028 magnetization + augmentation part 257.6640358 magnetization + + Broyden mixing: + rms(total) = 0.33496E+00 rms(broyden)= 0.33493E+00 + rms(prec ) = 0.48107E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5406 + 3.1074 1.9138 1.9138 1.8239 1.0558 1.0558 0.6291 0.6291 0.5974 0.3682 + 0.3452 0.2289 0.2289 0.2461 0.1779 0.1513 0.1513 0.1348 0.1288 0.1007 + 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 0.0639 0.0654 0.0624 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22137.21500306 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.70540889 + PAW double counting = 86595.26335599 -88351.18761723 + entropy T*S EENTRO = -0.00457105 + eigenvalues EBANDS = -7390.07291171 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.40031179 eV + + energy without entropy = -355.39574074 energy(sigma->0) = -355.39878811 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 35) --------------------------------------- + + + POTLOK: cpu time 0.0944: real time 0.1074 + SETDIJ: cpu time 0.5025: real time 0.5130 + EDDIAG: cpu time 2.3186: real time 2.3606 + RMM-DIIS: cpu time 16.4146: real time 16.5799 + ORTHCH: cpu time 0.3769: real time 0.3856 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5767: real time 0.5818 + MIXING: cpu time 0.0050: real time 0.0051 + -------------------------------------------- + LOOP: cpu time 20.2908: real time 20.5346 + + eigenvalue-minimisations : 9630 + total energy-change (2. order) : 0.2766491E-01 (-0.3676513E-02) + number of electron 598.0000028 magnetization + augmentation part 257.4189682 magnetization + + Broyden mixing: + rms(total) = 0.68728E-01 rms(broyden)= 0.68426E-01 + rms(prec ) = 0.93412E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5355 + 3.1190 1.9586 1.9586 1.6156 1.1309 1.1309 0.6381 0.6381 0.6166 0.3647 + 0.3647 0.2289 0.2289 0.2689 0.2689 0.1788 0.1515 0.1515 0.1344 0.1289 + 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 0.0639 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.20668158 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.82425202 + PAW double counting = 86606.87403876 -88363.08927979 + entropy T*S EENTRO = -0.00559520 + eigenvalues EBANDS = -7387.88040747 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37264688 eV + + energy without entropy = -355.36705168 energy(sigma->0) = -355.37078181 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 36) --------------------------------------- + + + POTLOK: cpu time 0.0906: real time 0.0954 + SETDIJ: cpu time 0.5156: real time 0.5175 + EDDIAG: cpu time 2.3122: real time 2.3332 + RMM-DIIS: cpu time 15.5563: real time 15.7178 + ORTHCH: cpu time 0.3754: real time 0.4031 + DOS: cpu time 0.0021: real time 0.0041 + CHARGE: cpu time 0.5751: real time 0.5798 + MIXING: cpu time 0.0062: real time 0.0223 + -------------------------------------------- + LOOP: cpu time 19.4334: real time 19.6733 + + eigenvalue-minimisations : 9136 + total energy-change (2. order) :-0.1298408E-03 (-0.1895554E-02) + number of electron 598.0000028 magnetization + augmentation part 257.3701637 magnetization + + Broyden mixing: + rms(total) = 0.36543E-01 rms(broyden)= 0.36524E-01 + rms(prec ) = 0.48228E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5594 + 2.6735 2.6735 2.1930 1.4913 1.4913 0.7910 0.7910 0.6396 0.6396 0.5594 + 0.4914 0.3362 0.3362 0.2289 0.2289 0.2445 0.1786 0.1513 0.1513 0.1345 + 0.1289 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 0.0639 0.0654 + 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.71833235 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.85221047 + PAW double counting = 86609.63541598 -88365.92488022 + entropy T*S EENTRO = -0.00564408 + eigenvalues EBANDS = -7387.32257290 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37277672 eV + + energy without entropy = -355.36713264 energy(sigma->0) = -355.37089536 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 37) --------------------------------------- + + + POTLOK: cpu time 0.0914: real time 0.1000 + SETDIJ: cpu time 0.5053: real time 0.5071 + EDDIAG: cpu time 2.4016: real time 2.4842 + RMM-DIIS: cpu time 16.3053: real time 16.4472 + ORTHCH: cpu time 0.4015: real time 0.4160 + DOS: cpu time 0.0028: real time 0.0028 + CHARGE: cpu time 0.5965: real time 0.6015 + MIXING: cpu time 0.0058: real time 0.0058 + -------------------------------------------- + LOOP: cpu time 20.3102: real time 20.5648 + + eigenvalue-minimisations : 8733 + total energy-change (2. order) :-0.8775078E-03 (-0.6685043E-03) + number of electron 598.0000028 magnetization + augmentation part 257.4065545 magnetization + + Broyden mixing: + rms(total) = 0.42041E-01 rms(broyden)= 0.42039E-01 + rms(prec ) = 0.57999E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5769 + 2.8198 2.8198 1.8890 1.6021 1.6021 0.9575 0.9575 0.7974 0.6263 0.6263 + 0.5042 0.3974 0.3355 0.2876 0.2289 0.2289 0.2478 0.1786 0.1513 0.1513 + 0.1345 0.1289 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 0.0639 + 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22138.90981311 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.83008584 + PAW double counting = 86617.90964990 -88374.56706692 + entropy T*S EENTRO = -0.00582973 + eigenvalues EBANDS = -7387.74170658 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37365423 eV + + energy without entropy = -355.36782450 energy(sigma->0) = -355.37171098 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 38) --------------------------------------- + + + POTLOK: cpu time 0.0910: real time 0.0951 + SETDIJ: cpu time 0.5121: real time 0.5143 + EDDIAG: cpu time 2.2942: real time 2.3165 + RMM-DIIS: cpu time 14.5373: real time 14.6952 + ORTHCH: cpu time 0.3769: real time 0.4032 + DOS: cpu time 0.0023: real time 0.0067 + CHARGE: cpu time 0.5768: real time 0.6204 + MIXING: cpu time 0.0059: real time 0.0107 + -------------------------------------------- + LOOP: cpu time 18.3966: real time 18.6635 + + eigenvalue-minimisations : 8503 + total energy-change (2. order) : 0.9809347E-04 (-0.4982431E-03) + number of electron 598.0000028 magnetization + augmentation part 257.3597636 magnetization + + Broyden mixing: + rms(total) = 0.26723E-01 rms(broyden)= 0.26711E-01 + rms(prec ) = 0.35717E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6000 + 3.0300 3.0300 1.8727 1.8727 1.4406 1.1127 1.1127 0.7364 0.7364 0.6120 + 0.6120 0.3923 0.3923 0.3395 0.2289 0.2289 0.2708 0.2461 0.1786 0.1513 + 0.1513 0.1345 0.1289 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 0.0713 + 0.0639 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.59087378 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.85422643 + PAW double counting = 86618.50215013 -88375.07732815 + entropy T*S EENTRO = -0.00555145 + eigenvalues EBANDS = -7387.16720569 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37355614 eV + + energy without entropy = -355.36800468 energy(sigma->0) = -355.37170565 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 39) --------------------------------------- + + + POTLOK: cpu time 0.0926: real time 0.1051 + SETDIJ: cpu time 0.5083: real time 0.5182 + EDDIAG: cpu time 2.3360: real time 2.3805 + RMM-DIIS: cpu time 14.2634: real time 14.4070 + ORTHCH: cpu time 0.3649: real time 0.3734 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.5805: real time 0.5859 + MIXING: cpu time 0.0057: real time 0.0057 + -------------------------------------------- + LOOP: cpu time 18.1535: real time 18.3768 + + eigenvalue-minimisations : 8327 + total energy-change (2. order) :-0.2101675E-05 (-0.2494259E-03) + number of electron 598.0000028 magnetization + augmentation part 257.3654774 magnetization + + Broyden mixing: + rms(total) = 0.10674E-01 rms(broyden)= 0.10666E-01 + rms(prec ) = 0.14121E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6069 + 2.9477 2.9477 1.9705 1.9705 1.5011 1.1487 1.1487 0.7822 0.7822 0.6108 + 0.6108 0.5569 0.4425 0.3756 0.3347 0.2289 0.2289 0.2674 0.2467 0.1786 + 0.1513 0.1513 0.1345 0.1289 0.1007 0.1007 0.0867 0.0867 0.0810 0.0698 + 0.0713 0.0639 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.79815152 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.85334932 + PAW double counting = 86616.76669717 -88373.18437651 + entropy T*S EENTRO = -0.00572310 + eigenvalues EBANDS = -7387.11637997 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37355824 eV + + energy without entropy = -355.36783513 energy(sigma->0) = -355.37165054 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 40) --------------------------------------- + + + POTLOK: cpu time 0.0904: real time 0.0943 + SETDIJ: cpu time 0.5031: real time 0.5052 + EDDIAG: cpu time 2.4317: real time 2.4532 + RMM-DIIS: cpu time 14.2516: real time 14.3873 + ORTHCH: cpu time 0.3829: real time 0.3857 + DOS: cpu time 0.0020: real time 0.0020 + CHARGE: cpu time 0.5940: real time 0.5994 + MIXING: cpu time 0.0056: real time 0.0056 + -------------------------------------------- + LOOP: cpu time 18.2612: real time 18.4327 + + eigenvalue-minimisations : 8158 + total energy-change (2. order) :-0.1286003E-03 (-0.1661523E-03) + number of electron 598.0000028 magnetization + augmentation part 257.3693601 magnetization + + Broyden mixing: + rms(total) = 0.95160E-02 rms(broyden)= 0.95132E-02 + rms(prec ) = 0.13448E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6154 + 2.9922 2.5174 2.5174 1.7429 1.7429 1.1903 1.1903 0.8315 0.8315 0.7169 + 0.6215 0.6215 0.4463 0.3936 0.3420 0.3389 0.2289 0.2289 0.2652 0.2470 + 0.1786 0.1513 0.1513 0.1345 0.1289 0.1007 0.1007 0.0867 0.0867 0.0810 + 0.0698 0.0713 0.0639 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.61859006 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.84615713 + PAW double counting = 86617.92646842 -88374.34517126 + entropy T*S EENTRO = -0.00572904 + eigenvalues EBANDS = -7387.28784842 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37368684 eV + + energy without entropy = -355.36795780 energy(sigma->0) = -355.37177716 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 41) --------------------------------------- + + + POTLOK: cpu time 0.0919: real time 0.0926 + SETDIJ: cpu time 0.5101: real time 0.5121 + EDDIAG: cpu time 2.3522: real time 2.3765 +WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 68 + RMM-DIIS: cpu time 13.2139: real time 13.3428 + ORTHCH: cpu time 0.3653: real time 0.3681 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.5783: real time 0.5832 + MIXING: cpu time 0.0056: real time 0.0057 + -------------------------------------------- + LOOP: cpu time 17.1197: real time 17.2831 + + eigenvalue-minimisations : 7585 + total energy-change (2. order) :-0.6736981E-04 (-0.8901035E-04) + number of electron 598.0000028 magnetization + augmentation part 257.3718966 magnetization + + Broyden mixing: + rms(total) = 0.71065E-02 rms(broyden)= 0.71061E-02 + rms(prec ) = 0.10090E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6360 + 3.4417 2.6249 2.6249 1.5743 1.5743 1.4921 1.1214 1.1214 0.7740 0.7740 + 0.6051 0.6051 0.5685 0.4255 0.3939 0.3364 0.3364 0.2289 0.2289 0.2652 + 0.2468 0.1786 0.1513 0.1513 0.1345 0.1289 0.1007 0.1007 0.0867 0.0867 + 0.0810 0.0698 0.0713 0.0639 0.0654 0.0623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4840.36664911 + Ewald energy TEWEN = -61578.18855354 + -Hartree energ DENC = -22139.53002391 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 2315.84246565 + PAW double counting = 86619.63206170 -88376.03619280 + entropy T*S EENTRO = -0.00569331 + eigenvalues EBANDS = -7387.38739792 + atomic energy EATOM = 85349.93293081 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -355.37375421 eV + + energy without entropy = -355.36806090 energy(sigma->0) = -355.37185644 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 42) --------------------------------------- + + + POTLOK: cpu time 0.0941: real time 0.0947 + SETDIJ: cpu time 0.5043: real time 0.5060 + EDDIAG: cpu time 2.4349: real time 2.4567 +WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 56 + RMM-DIIS: cpu time 12.2587: real time 12.3819 + ORTHCH: cpu time 0.3738: real time 0.4209 + DOS: cpu time 0.0021: real time 0.0046 + CHARGE: cpu time 0.6200: real time 0.6273 + MIXING: cpu time 0.0079: real time 0.0387 + -------------------------------------------- + LOOP: cpu time 16.2958: real time 16.5308 + + eigenvalue-minimisations : 6975 + total energy-change (2. order) :-0.4765582E-04 (-0.6109131E-04) + number of electron 598.0000028 magnetization + augmentation part 257.3657176 magnetization + + Broyden mixing: + 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--------------------------------------------------- + free energy TOTEN = -355.37380186 eV + + energy without entropy = -355.36809284 energy(sigma->0) = -355.37189885 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 43) --------------------------------------- + + + POTLOK: cpu time 0.0930: real time 0.1018 + SETDIJ: cpu time 0.5097: real time 0.5126 + EDDIAG: cpu time 2.3246: real time 2.4155 + RMM-DIIS: cpu time 11.2689: real time 11.3723 + ORTHCH: cpu time 0.3635: real time 0.3688 + DOS: cpu time 0.0023: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 14.5620: real time 14.7733 + + eigenvalue-minimisations : 6367 + total energy-change (2. order) :-0.2887145E-04 (-0.3490627E-04) + number of electron 598.0000028 magnetization + augmentation part 257.3657176 magnetization + + Free energy of the ion-electron system (eV) + 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0.995128 + 6.04504 2.08104 4.09016 -1.348708 0.474592 -0.503683 + 1.94620 1.87635 0.11919 1.604798 0.800514 -0.721834 + 6.07804 4.06607 10.11392 -0.580145 -0.411107 -0.583342 + 0.02846 7.93955 11.98622 0.040104 -0.122660 0.237051 + 2.07468 2.03490 3.92240 -0.007182 -0.058435 0.274850 + 4.10929 8.02648 3.96951 -0.492416 0.165010 1.257312 + 4.12316 1.87279 1.96678 -0.584261 0.975605 -0.585494 + 7.92047 4.08377 8.02836 -0.907762 0.082496 -0.109243 + 0.04762 6.01107 10.05581 0.613027 0.178227 0.001061 + 3.90828 0.03736 8.08878 -0.108712 0.972914 -0.284042 + 2.01040 7.98221 6.02465 0.980083 0.035599 -0.095104 + 6.00197 7.99108 2.10307 0.748475 -0.839800 -1.407710 + 1.96990 0.01466 9.90941 0.380764 0.244185 1.440394 + ----------------------------------------------------------------------------------- + total drift: -0.010992 0.016723 -0.009731 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -355.37383073 eV + + energy without entropy= -355.36813127 energy(sigma->0) = -355.37193091 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.6198: real time 0.6242 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 875.3798: real time 885.7535 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 153862. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19725. kBytes + fftplans : 8164. kBytes + grid : 32576. kBytes + one-center: 360. kBytes + wavefun : 63037. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 883.393 + User time (sec): 870.730 + System time (sec): 12.663 + Elapsed time (sec): 894.535 + + Maximum memory used (kb): 264068. + Average memory used (kb): N/A + + Minor page faults: 91473 + Major page faults: 44285 + Voluntary context switches: 2604 diff --git a/tests/test_vasp_outcar.py b/tests/test_vasp_outcar.py index 6a2330c9..68856877 100644 --- a/tests/test_vasp_outcar.py +++ b/tests/test_vasp_outcar.py @@ -132,5 +132,17 @@ def test(self): np.testing.assert_equal(ss.get_atom_types(), [0, 0, 0, 1, 1, 0, 0, 0]) +class TestVaspOUTCARLongIonTypes(unittest.TestCase): + def test(self): + # vasp<=6.3 only print ions per type for the first 10 types of atoms + # raise exception when the bug is triggered. + with self.assertRaises(RuntimeError) as c: + ss = dpdata.LabeledSystem("poscars/outcar.longit/OUTCAR") + self.assertTrue( + "The number of the atom numbers per each type" in str(c.exception) + ) + self.assertTrue("does not match that of the atom types" in str(c.exception)) + + if __name__ == "__main__": unittest.main()