vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 20:52:43 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice 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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.340 0.351 0.537- 43 1.64 39 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.318 0.598 0.614- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.122 0.616- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.816 0.658 0.653- 97 1.64 92 1.64 82 1.66 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.545 0.215 0.653- 95 1.61 78 1.62 96 1.64 76 1.67 31 0.627 0.482 0.721- 100 1.63 95 1.64 92 1.65 101 1.76 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.308 0.189 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.353 0.442 0.596- 10 1.62 7 1.64 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.151 0.076 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.657- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.374 0.688 0.560- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.943 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.935 0.547 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.200 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.095 0.651- 17 1.65 30 1.67 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.62 3 1.65 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.823 0.719 0.587- 28 1.66 24 1.66 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.593- 17 1.66 28 1.71 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.68 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.676 0.568 0.664- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.676- 117 0.99 10 1.66 95 0.568 0.332 0.701- 30 1.61 31 1.64 96 0.545 0.278 0.588- 110 0.98 30 1.64 97 0.832 0.783 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.160 0.651 0.622- 114 0.98 10 1.63 100 0.759 0.431 0.758- 115 0.97 31 1.63 101 0.525 0.576 0.769- 116 1.01 31 1.76 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.614 0.234 0.564- 96 0.98 111 0.081 0.019 0.618- 45 0.98 112 0.770 0.861 0.696- 97 0.97 113 0.146 0.267 0.672- 98 0.98 114 0.106 0.618 0.654- 99 0.98 115 0.833 0.495 0.766- 100 0.97 116 0.555 0.554 0.809- 101 1.01 117 0.373 0.691 0.704- 94 0.99 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 . Analysis of constrained symmetry for selective dynamics: ===================================================================== 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 constrained 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 : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304359450 0.089579340 0.609368640 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340099070 0.350573220 0.537206370 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318046650 0.597928830 0.614293770 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339302020 0.841221480 0.538728690 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812463060 0.121854180 0.616496160 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831689400 0.353787590 0.536182080 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.816421680 0.657667110 0.652907890 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834601770 0.856509030 0.545188600 0.964491090 0.388828240 0.650476780 0.545149860 0.215333890 0.653249140 0.626714010 0.481858980 0.720545550 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307967070 0.188529460 0.552961080 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353480590 0.441641460 0.595573810 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191217690 0.405809080 0.514632900 0.260968990 0.073721060 0.356579720 0.150843890 0.075918450 0.636806680 0.007642540 0.148162020 0.336411780 0.895830470 0.231411480 0.657491810 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374145110 0.687953470 0.559919000 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371561090 0.942806680 0.592184650 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180550810 0.868227400 0.519833450 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.935417820 0.546562520 0.676761670 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780885870 0.200212150 0.555753270 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.913896170 0.430399830 0.586398960 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699598950 0.437241520 0.514763460 0.752439570 0.100971920 0.360115750 0.668190250 0.095411450 0.651488820 0.501895550 0.189427200 0.338209490 0.395037630 0.147570030 0.663461770 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823301070 0.719368160 0.586856730 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885357670 0.978501790 0.593346920 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687194330 0.908932310 0.519509440 0.769855280 0.625497020 0.360065400 0.675692980 0.568459650 0.663553600 0.513820880 0.684917630 0.334504850 0.398732980 0.619425800 0.676208750 0.567917130 0.331731810 0.701145370 0.545176860 0.277888320 0.588139100 0.831530010 0.782512140 0.699341190 0.120888990 0.364772130 0.671810920 0.160052220 0.651105220 0.621535800 0.759409160 0.431497550 0.757582380 0.525188980 0.576484360 0.768900660 0.096791500 0.115537260 0.107740110 0.193364540 0.301292740 0.073019520 0.089579700 0.615576420 0.110035070 0.203678490 0.791602890 0.071338170 0.585996230 0.087408040 0.108517420 0.682739690 0.267541050 0.072060390 0.586266540 0.587110340 0.108789430 0.688228400 0.765275110 0.071383700 0.613763700 0.233631850 0.563521830 0.081314970 0.018777760 0.618319970 0.770232060 0.860701100 0.695513540 0.145528850 0.267135780 0.672466750 0.106009460 0.617512430 0.653842960 0.832979320 0.495038260 0.765704190 0.555041030 0.553861520 0.809200500 0.373256860 0.691418170 0.704224450 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 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 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 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-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= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 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 = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 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= -0.217E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 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 = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 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 = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F 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 VOSKOWN= 1 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after 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 59 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 = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12179140 0.13152380 0.38629400 0.36746055 0.12542235 0.30742974 0.30435945 0.08957934 0.60936864 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34009907 0.35057322 0.53720637 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31804665 0.59792883 0.61429377 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33930202 0.84122148 0.53872869 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81246306 0.12185418 0.61649616 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83168940 0.35378759 0.53618208 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81642168 0.65766711 0.65290789 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83460177 0.85650903 0.54518860 0.96449109 0.38882824 0.65047678 0.54514986 0.21533389 0.65324914 0.62671401 0.48185898 0.72054555 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30796707 0.18852946 0.55296108 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35348059 0.44164146 0.59557381 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19121769 0.40580908 0.51463290 0.26096899 0.07372106 0.35657972 0.15084389 0.07591845 0.63680668 0.00764254 0.14816202 0.33641178 0.89583047 0.23141148 0.65749181 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37414511 0.68795347 0.55991900 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37156109 0.94280668 0.59218465 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18055081 0.86822740 0.51983345 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93541782 0.54656252 0.67676167 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78088587 0.20021215 0.55575327 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91389617 0.43039983 0.58639896 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69959895 0.43724152 0.51476346 0.75243957 0.10097192 0.36011575 0.66819025 0.09541145 0.65148882 0.50189555 0.18942720 0.33820949 0.39503763 0.14757003 0.66346177 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82330107 0.71936816 0.58685673 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88535767 0.97850179 0.59334692 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68719433 0.90893231 0.51950944 0.76985528 0.62549702 0.36006540 0.67569298 0.56845965 0.66355360 0.51382088 0.68491763 0.33450485 0.39873298 0.61942580 0.67620875 0.56791713 0.33173181 0.70114537 0.54517686 0.27788832 0.58813910 0.83153001 0.78251214 0.69934119 0.12088899 0.36477213 0.67181092 0.16005222 0.65110522 0.62153580 0.75940916 0.43149755 0.75758238 0.52518898 0.57648436 0.76890066 0.09679150 0.11553726 0.10774011 0.19336454 0.30129274 0.07301952 0.08957970 0.61557642 0.11003507 0.20367849 0.79160289 0.07133817 0.58599623 0.08740804 0.10851742 0.68273969 0.26754105 0.07206039 0.58626654 0.58711034 0.10878943 0.68822840 0.76527511 0.07138370 0.61376370 0.23363185 0.56352183 0.08131497 0.01877776 0.61831997 0.77023206 0.86070110 0.69551354 0.14552885 0.26713578 0.67246675 0.10600946 0.61751243 0.65384296 0.83297932 0.49503826 0.76570419 0.55504103 0.55386152 0.80920050 0.37325686 0.69141817 0.70422445 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96577588 0.87288975 14.27609350 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31403417 3.41609764 12.58549893 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.09914833 5.82640986 14.39147787 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30626746 8.19713129 12.62116336 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91690004 1.18738612 14.44307476 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10424765 3.44741949 12.56150219 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.95547410 6.40851877 15.29611712 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13262672 8.34609807 12.77250406 9.39830982 3.78886680 15.23916185 5.31211468 2.09828233 15.30411181 6.10690186 4.69538810 16.88071057 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 3.00092968 1.83709139 12.95459523 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44442798 4.30349571 13.95291264 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86328636 3.95433353 12.05665490 2.54296535 0.71836160 8.35383557 1.46987113 0.73977367 14.91890312 0.07447136 1.44373813 7.88134753 8.72925877 2.25494751 15.40350773 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64578968 6.70363876 13.11760316 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62061016 9.18700999 13.87351248 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75934487 8.46028562 12.17849172 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.11501057 5.32588009 15.85495584 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60920180 1.95093126 13.02000977 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90529673 4.19395367 13.73796719 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81711604 4.26062129 12.05971362 7.33201195 0.98390270 8.43667655 6.51105962 0.92971970 15.26287160 4.89063085 1.84583925 7.92346370 3.84937308 1.43796959 15.54337004 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02250908 7.00975355 13.74869168 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62720845 9.53483456 13.90074177 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69624145 8.85692729 12.17090092 7.50171620 6.09504312 8.43549697 6.58416862 5.53925274 15.54552140 5.00683508 6.67405656 7.83667258 3.88538175 6.03588321 15.84200221 5.53396625 3.23250091 16.42620936 5.31237778 2.70783271 13.77873463 8.10269451 7.62504870 16.38394161 1.17798100 3.55445636 15.73897125 1.55960005 6.34457762 14.56114183 7.39992587 4.20465021 17.74839757 5.11760948 5.61744808 18.01355861 0.94316735 1.12583203 2.52410082 1.88420595 2.93589287 1.71067795 0.87289326 5.99837362 2.57786641 1.98470838 7.71363187 1.67128782 5.71013478 0.85173191 2.54231139 6.65283402 2.60700560 1.68820776 5.71276877 5.72099103 2.54868395 6.70631776 7.45708556 1.67235448 5.98070990 2.27658351 13.20200911 0.79235909 0.18297650 14.48580239 7.50538767 8.38694694 16.29426865 1.41807968 2.60305652 15.75433583 1.03299010 6.01723872 15.31802364 8.11681705 4.82381122 17.93867274 5.40849741 5.39700389 18.95769037 3.63713429 6.73739990 16.49834506 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4233541E+04 (-0.2385868E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -76282.69431465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62728481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01158802 eigenvalues EBANDS = -1927.00593831 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.54093522 eV energy without entropy = 4233.52934719 energy(sigma->0) = 4233.53707254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4660134E+04 (-0.4559339E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -76282.69431465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62728481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01484224 eigenvalues EBANDS = -6587.14292239 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.59279465 eV energy without entropy = -426.60763688 energy(sigma->0) = -426.59774206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5158463E+03 (-0.5136043E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -76282.69431465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62728481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01196476 eigenvalues EBANDS = -7102.98632757 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.43907732 eV energy without entropy = -942.45104207 energy(sigma->0) = -942.44306557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1236545E+02 (-0.1232035E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -76282.69431465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62728481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01190437 eigenvalues EBANDS = -7115.35171882 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.80452894 eV energy without entropy = -954.81643331 energy(sigma->0) = -954.80849706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4076547E+00 (-0.4071343E+00) number of electron 560.0000415 magnetization augmentation part 51.8579626 magnetization Broyden mixing: rms(total) = 0.81138E+01 rms(broyden)= 0.81082E+01 rms(prec ) = 0.84259E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -76282.69431465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62728481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01189228 eigenvalues EBANDS = -7115.75936138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21218360 eV energy without entropy = -955.22407588 energy(sigma->0) = -955.21614769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079003E+03 (-0.4705684E+02) number of electron 560.0000350 magnetization augmentation part 42.2077081 magnetization Broyden mixing: rms(total) = 0.37595E+01 rms(broyden)= 0.37572E+01 rms(prec ) = 0.37925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 1.1333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -77597.60707415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.41550888 PAW double counting = 45853.47847706 -45456.79677900 entropy T*S EENTRO = 0.01271257 eigenvalues EBANDS = -5753.07431510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.31189979 eV energy without entropy = -847.32461236 energy(sigma->0) = -847.31613732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4809484E+00 (-0.1435372E+01) number of electron 560.0000349 magnetization augmentation part 41.5352937 magnetization Broyden mixing: rms(total) = 0.14599E+01 rms(broyden)= 0.14597E+01 rms(prec ) = 0.14888E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.2767 1.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -77813.57303110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.43219223 PAW double counting = 65423.13764132 -65026.09918569 entropy T*S EENTRO = 0.03167229 eigenvalues EBANDS = -5548.01981036 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83095139 eV energy without entropy = -846.86262367 energy(sigma->0) = -846.84150881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3942011E+00 (-0.9701717E-01) number of electron 560.0000351 magnetization augmentation part 41.7476837 magnetization Broyden mixing: rms(total) = 0.60891E+00 rms(broyden)= 0.60875E+00 rms(prec ) = 0.63060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 1.0755 1.0755 2.3902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -77922.18002846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.39884609 PAW double counting = 75397.34338702 -75000.35666789 entropy T*S EENTRO = 0.10976068 eigenvalues EBANDS = -5443.01161769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43675031 eV energy without entropy = -846.54651099 energy(sigma->0) = -846.47333720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4182 total energy-change (2. order) :-0.2715841E-01 (-0.8758629E-01) number of electron 560.0000349 magnetization augmentation part 41.6918801 magnetization Broyden mixing: rms(total) = 0.18024E+00 rms(broyden)= 0.17975E+00 rms(prec ) = 0.20081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 2.5129 1.0971 1.0971 0.6189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78048.94970213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.82400770 PAW double counting = 82613.74635648 -82217.28204804 entropy T*S EENTRO = 0.07417297 eigenvalues EBANDS = -5321.13626564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46390872 eV energy without entropy = -846.53808170 energy(sigma->0) = -846.48863305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.7664468E-01 (-0.2338961E-01) number of electron 560.0000349 magnetization augmentation part 41.6554340 magnetization Broyden mixing: rms(total) = 0.14561E+00 rms(broyden)= 0.14552E+00 rms(prec ) = 0.16704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2079 2.5238 1.1089 1.1089 0.6490 0.6490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78075.18320903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63745134 PAW double counting = 83121.15427342 -82724.72952050 entropy T*S EENTRO = 0.09978414 eigenvalues EBANDS = -5295.62561334 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38726404 eV energy without entropy = -846.48704818 energy(sigma->0) = -846.42052542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.2159405E-01 (-0.2156078E-01) number of electron 560.0000353 magnetization augmentation part 41.6483833 magnetization Broyden mixing: rms(total) = 0.16633E+00 rms(broyden)= 0.16540E+00 rms(prec ) = 0.18819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 2.5383 1.1145 1.1145 0.6272 0.6272 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78085.27726935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.73172688 PAW double counting = 82983.21382868 -82586.74892783 entropy T*S EENTRO = 0.10475254 eigenvalues EBANDS = -5285.64935085 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36566999 eV energy without entropy = -846.47042253 energy(sigma->0) = -846.40058751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.1462851E-01 (-0.4930667E-02) number of electron 560.0000350 magnetization augmentation part 41.6478293 magnetization Broyden mixing: rms(total) = 0.10836E+00 rms(broyden)= 0.10730E+00 rms(prec ) = 0.12795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0172 2.5390 1.1378 1.1378 0.8112 0.8112 0.4721 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78091.65792262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.80480863 PAW double counting = 82953.80942361 -82557.32908334 entropy T*S EENTRO = 0.12157474 eigenvalues EBANDS = -5279.35941244 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35104149 eV energy without entropy = -846.47261622 energy(sigma->0) = -846.39156640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3858 total energy-change (2. order) : 0.2523966E-01 (-0.2752802E-02) number of electron 560.0000350 magnetization augmentation part 41.6480829 magnetization Broyden mixing: rms(total) = 0.63762E-01 rms(broyden)= 0.63597E-01 rms(prec ) = 0.76957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0022 2.5391 1.2121 1.1068 0.9549 0.9549 0.6074 0.4081 0.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78101.60599231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.88048949 PAW double counting = 82767.62465772 -82371.09866113 entropy T*S EENTRO = 0.13124260 eigenvalues EBANDS = -5269.51710813 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32580183 eV energy without entropy = -846.45704443 energy(sigma->0) = -846.36954936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.4352055E-02 (-0.6583699E-02) number of electron 560.0000350 magnetization augmentation part 41.6456106 magnetization Broyden mixing: rms(total) = 0.58381E-01 rms(broyden)= 0.57938E-01 rms(prec ) = 0.69088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9989 2.5564 1.6360 1.0020 1.0020 0.8863 0.8863 0.3952 0.3952 0.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78111.00554493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96608121 PAW double counting = 82627.75061247 -82231.19075788 entropy T*S EENTRO = 0.13029146 eigenvalues EBANDS = -5260.23170203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32144977 eV energy without entropy = -846.45174123 energy(sigma->0) = -846.36488026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.6201022E-02 (-0.1800950E-02) number of electron 560.0000350 magnetization augmentation part 41.6434190 magnetization Broyden mixing: rms(total) = 0.28955E-01 rms(broyden)= 0.28836E-01 rms(prec ) = 0.39572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 2.5456 2.1919 0.9881 0.9881 1.0435 1.0435 0.8018 0.3794 0.3794 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78124.70671631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09030552 PAW double counting = 82475.75901895 -82079.16219211 entropy T*S EENTRO = 0.13525421 eigenvalues EBANDS = -5246.69048894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31524875 eV energy without entropy = -846.45050296 energy(sigma->0) = -846.36033349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.2311041E-02 (-0.1542954E-02) number of electron 560.0000350 magnetization augmentation part 41.6437936 magnetization Broyden mixing: rms(total) = 0.32723E-01 rms(broyden)= 0.32520E-01 rms(prec ) = 0.41675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0713 2.6038 2.4620 0.9145 0.9145 1.1716 1.1716 1.0422 0.4824 0.3960 0.3960 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78140.06165100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19017383 PAW double counting = 82305.38376974 -81908.74169409 entropy T*S EENTRO = 0.13814369 eigenvalues EBANDS = -5231.48124980 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31293771 eV energy without entropy = -846.45108140 energy(sigma->0) = -846.35898561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.1265528E-03 (-0.2991452E-02) number of electron 560.0000350 magnetization augmentation part 41.6450314 magnetization Broyden mixing: rms(total) = 0.34861E-01 rms(broyden)= 0.34451E-01 rms(prec ) = 0.43542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 2.7360 2.5393 0.9563 0.9563 1.1247 1.1247 0.9537 0.9537 0.3824 0.3824 0.2296 0.3321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78152.17109143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23067257 PAW double counting = 82246.24525772 -81849.57774441 entropy T*S EENTRO = 0.13992192 eigenvalues EBANDS = -5219.43939745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31281116 eV energy without entropy = -846.45273307 energy(sigma->0) = -846.35945180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.5161273E-05 (-0.3711810E-03) number of electron 560.0000350 magnetization augmentation part 41.6444667 magnetization Broyden mixing: rms(total) = 0.18252E-01 rms(broyden)= 0.18216E-01 rms(prec ) = 0.23100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0477 2.8226 2.5690 0.9753 0.9753 1.1106 1.1106 1.0292 1.0292 0.6304 0.2296 0.3889 0.3889 0.3612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78158.24970705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26338407 PAW double counting = 82235.26245904 -81838.58992638 entropy T*S EENTRO = 0.14142680 eigenvalues EBANDS = -5213.40001240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31280599 eV energy without entropy = -846.45423280 energy(sigma->0) = -846.35994826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2063359E-02 (-0.1663016E-03) number of electron 560.0000350 magnetization augmentation part 41.6436606 magnetization Broyden mixing: rms(total) = 0.89636E-02 rms(broyden)= 0.88981E-02 rms(prec ) = 0.12857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 3.1027 2.5449 1.9415 0.9359 0.9359 1.0418 1.0137 1.0137 0.8323 0.8323 0.3860 0.3860 0.2296 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78164.77747953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28576465 PAW double counting = 82250.29607051 -81853.62099813 entropy T*S EENTRO = 0.14177872 eigenvalues EBANDS = -5206.89957550 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31486935 eV energy without entropy = -846.45664807 energy(sigma->0) = -846.36212893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3985049E-02 (-0.1165581E-03) number of electron 560.0000350 magnetization augmentation part 41.6434692 magnetization Broyden mixing: rms(total) = 0.83073E-02 rms(broyden)= 0.82285E-02 rms(prec ) = 0.10621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1437 3.6023 2.5622 2.1894 0.9370 0.9370 1.0314 1.0314 1.0266 1.0266 0.7298 0.7298 0.2296 0.3863 0.3863 0.3502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78173.25889743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30876515 PAW double counting = 82286.39368591 -81889.71665485 entropy T*S EENTRO = 0.14289106 eigenvalues EBANDS = -5198.44821417 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31885440 eV energy without entropy = -846.46174546 energy(sigma->0) = -846.36648476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1941964E-02 (-0.5605840E-04) number of electron 560.0000350 magnetization augmentation part 41.6433179 magnetization Broyden mixing: rms(total) = 0.48808E-02 rms(broyden)= 0.48623E-02 rms(prec ) = 0.62134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 4.3127 2.6032 2.2373 1.2579 1.2579 0.9272 0.9272 1.0307 1.0307 0.8542 0.8542 0.5279 0.2296 0.3860 0.3860 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78176.83596485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31683972 PAW double counting = 82293.88739971 -81897.21023570 entropy T*S EENTRO = 0.14291728 eigenvalues EBANDS = -5194.88132245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32079637 eV energy without entropy = -846.46371364 energy(sigma->0) = -846.36843546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2108175E-02 (-0.3228382E-04) number of electron 560.0000350 magnetization augmentation part 41.6429617 magnetization Broyden mixing: rms(total) = 0.37675E-02 rms(broyden)= 0.37408E-02 rms(prec ) = 0.46632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 5.1783 2.6950 2.4516 1.3505 0.9332 0.9332 1.0406 1.0406 1.0685 1.0685 0.7962 0.7962 0.5240 0.3862 0.3862 0.2296 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78180.08159949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32391215 PAW double counting = 82300.84071272 -81904.16492998 entropy T*S EENTRO = 0.14297435 eigenvalues EBANDS = -5191.64354421 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32290454 eV energy without entropy = -846.46587889 energy(sigma->0) = -846.37056266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1121008E-02 (-0.1271081E-04) number of electron 560.0000350 magnetization augmentation part 41.6427172 magnetization Broyden mixing: rms(total) = 0.25164E-02 rms(broyden)= 0.25007E-02 rms(prec ) = 0.31280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 5.8786 2.7512 2.4825 1.3655 1.3655 0.9492 0.9492 1.1070 1.1070 0.8829 0.8829 0.8880 0.6293 0.5270 0.2296 0.3861 0.3861 0.3493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78181.79857341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32621150 PAW double counting = 82308.52709298 -81911.85338783 entropy T*S EENTRO = 0.14316495 eigenvalues EBANDS = -5189.92810367 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32402555 eV energy without entropy = -846.46719050 energy(sigma->0) = -846.37174720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.5571349E-03 (-0.5013328E-05) number of electron 560.0000350 magnetization augmentation part 41.6428481 magnetization Broyden mixing: rms(total) = 0.21977E-02 rms(broyden)= 0.21908E-02 rms(prec ) = 0.25602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 6.5186 2.8175 2.4094 2.4094 0.9345 0.9345 1.0134 1.0134 1.1269 1.1269 1.0751 0.8328 0.8328 0.6499 0.2296 0.5256 0.3861 0.3861 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78182.54248479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32495869 PAW double counting = 82308.86452526 -81912.19122925 entropy T*S EENTRO = 0.14299369 eigenvalues EBANDS = -5189.18291620 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32458268 eV energy without entropy = -846.46757637 energy(sigma->0) = -846.37224725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.4260886E-03 (-0.3581068E-05) number of electron 560.0000350 magnetization augmentation part 41.6428717 magnetization Broyden mixing: rms(total) = 0.12555E-02 rms(broyden)= 0.12499E-02 rms(prec ) = 0.15000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 7.2441 2.9381 2.5870 2.5870 0.9397 0.9397 1.1235 1.1235 1.1637 1.1637 0.8882 0.8882 0.9726 0.7459 0.7235 0.2296 0.5199 0.3861 0.3861 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78182.90986935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32423803 PAW double counting = 82305.97664508 -81909.30384431 entropy T*S EENTRO = 0.14288689 eigenvalues EBANDS = -5188.81463505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32500877 eV energy without entropy = -846.46789567 energy(sigma->0) = -846.37263774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2085 total energy-change (2. order) :-0.1554546E-03 (-0.3057482E-05) number of electron 560.0000350 magnetization augmentation part 41.6428404 magnetization Broyden mixing: rms(total) = 0.11432E-02 rms(broyden)= 0.11266E-02 rms(prec ) = 0.12594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 7.4956 3.3197 2.5900 2.1191 2.1191 0.9374 0.9374 1.0432 1.0432 1.0498 1.0498 1.0197 0.8574 0.8574 0.6821 0.6821 0.2296 0.5209 0.3861 0.3861 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78182.97768410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32413440 PAW double counting = 82306.41871191 -81909.74621467 entropy T*S EENTRO = 0.14271270 eigenvalues EBANDS = -5188.74639440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32516423 eV energy without entropy = -846.46787693 energy(sigma->0) = -846.37273513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.6371101E-04 (-0.1086422E-05) number of electron 560.0000350 magnetization augmentation part 41.6428219 magnetization Broyden mixing: rms(total) = 0.16076E-02 rms(broyden)= 0.16026E-02 rms(prec ) = 0.18202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 7.7295 3.5399 2.5463 2.1801 2.1801 1.0747 1.0747 0.9326 0.9326 1.0758 1.0758 1.0282 0.8085 0.8085 0.7330 0.7330 0.6416 0.2296 0.5214 0.3861 0.3861 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78182.97018521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32430263 PAW double counting = 82307.44351839 -81910.77107575 entropy T*S EENTRO = 0.14269622 eigenvalues EBANDS = -5188.75405415 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32522794 eV energy without entropy = -846.46792416 energy(sigma->0) = -846.37279335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1889659E-04 (-0.5290683E-06) number of electron 560.0000350 magnetization augmentation part 41.6428181 magnetization Broyden mixing: rms(total) = 0.94323E-03 rms(broyden)= 0.94193E-03 rms(prec ) = 0.10629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 7.7168 3.6089 2.4402 2.4402 1.9556 1.2127 1.2127 0.9404 0.9404 1.0960 1.0891 1.0891 0.9091 0.9091 0.8485 0.8485 0.7000 0.6624 0.2296 0.3861 0.3861 0.5212 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78182.99266396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32423161 PAW double counting = 82307.04518151 -81910.37267642 entropy T*S EENTRO = 0.14268856 eigenvalues EBANDS = -5188.73157805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32524684 eV energy without entropy = -846.46793539 energy(sigma->0) = -846.37280969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1245282E-04 (-0.6343886E-06) number of electron 560.0000350 magnetization augmentation part 41.6428279 magnetization Broyden mixing: rms(total) = 0.20822E-03 rms(broyden)= 0.18430E-03 rms(prec ) = 0.21521E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 7.7426 3.8731 2.5099 2.5099 1.7179 1.7179 1.2932 1.2932 0.9409 0.9409 0.9181 0.9181 0.9765 0.9765 0.9852 0.9852 0.7863 0.7863 0.6404 0.2296 0.3861 0.3861 0.5215 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78183.00489176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32424339 PAW double counting = 82306.45879994 -81909.78613273 entropy T*S EENTRO = 0.14270709 eigenvalues EBANDS = -5188.71955514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32525929 eV energy without entropy = -846.46796638 energy(sigma->0) = -846.37282832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1088816E-04 (-0.1165005E-06) number of electron 560.0000350 magnetization augmentation part 41.6428228 magnetization Broyden mixing: rms(total) = 0.15500E-03 rms(broyden)= 0.15293E-03 rms(prec ) = 0.17599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 7.9198 4.0127 2.8088 2.5136 2.1296 1.2834 1.2834 1.2506 1.2506 0.9401 0.9401 1.1548 0.9084 0.9084 1.0278 0.9264 0.9264 0.7627 0.7627 0.2296 0.3861 0.3861 0.3494 0.6415 0.5215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78183.00313632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32429359 PAW double counting = 82306.06628655 -81909.39353305 entropy T*S EENTRO = 0.14269071 eigenvalues EBANDS = -5188.72144160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32527018 eV energy without entropy = -846.46796089 energy(sigma->0) = -846.37283375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4287605E-05 (-0.3973382E-07) number of electron 560.0000350 magnetization augmentation part 41.6428228 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46170.54239894 -Hartree energ DENC = -78183.00451978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32439842 PAW double counting = 82306.00800543 -81909.33517286 entropy T*S EENTRO = 0.14267252 eigenvalues EBANDS = -5188.72022813 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32527446 eV energy without entropy = -846.46794698 energy(sigma->0) = -846.37283197 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.033682 0.045372 0.022694 3.58065 1.22216 7.20237 -0.061132 -0.052868 0.029723 2.96578 0.87289 14.27609 0.005248 -0.058198 0.116796 0.91763 3.88766 3.51309 -0.025213 -0.006706 0.094818 0.84938 3.73618 10.84339 -0.206205 0.295098 -0.664085 3.36384 3.62790 5.36278 0.018127 0.006690 0.076403 3.31403 3.41610 12.58550 0.078957 0.059073 -0.069402 1.19462 6.16473 8.95528 -0.046885 -0.153227 0.122036 3.63807 6.09720 7.19090 0.018501 0.016530 0.110763 3.09915 5.82641 14.39148 0.285929 0.205681 0.599007 1.04515 8.74535 3.44062 0.021128 -0.007053 0.101030 0.79931 8.55019 10.86674 0.237896 -0.065363 -0.091825 3.44327 8.50887 5.35962 -0.006879 -0.042346 0.107266 3.30627 8.19713 12.62116 -0.023712 0.055896 -0.103150 6.02722 1.70194 9.06670 0.056423 -0.084840 -0.221196 8.41137 0.97806 7.22696 0.073598 0.004425 0.012449 7.91690 1.18739 14.44307 -0.007507 0.030633 0.035827 5.75312 3.60997 3.48643 0.011337 0.017067 0.094975 5.78579 4.15253 10.80634 -0.198272 0.859579 -0.306002 8.19149 3.40094 5.38287 0.024601 0.005245 0.094800 8.10425 3.44742 12.56150 -0.091800 0.007977 -0.017084 6.09912 6.62892 9.02959 -0.061972 -0.061299 0.119093 8.47371 5.90592 7.15372 0.001966 0.035599 0.088139 7.95547 6.40852 15.29612 -0.048295 -0.036521 0.004933 5.82431 8.48726 3.46446 -0.002742 0.014318 0.093864 5.68854 9.02657 10.85883 0.362145 -0.647399 0.535755 8.28989 8.29991 5.31138 0.007159 -0.008434 0.136862 8.13263 8.34610 12.77250 -0.026503 0.032407 -0.056208 9.39831 3.78887 15.23916 -0.058066 -0.009062 -0.030142 5.31211 2.09828 15.30411 0.045498 0.045914 0.082578 6.10690 4.69539 16.88071 -1.233792 0.977489 1.123820 0.63546 0.18203 2.42785 -0.013427 -0.006899 -0.033642 0.73207 0.31376 10.27931 -0.126959 0.006656 -0.081325 2.87554 2.37976 6.29488 -0.005784 0.043852 -0.024490 3.00093 1.83709 12.95460 -0.006063 0.041206 -0.048874 1.44258 2.65182 2.52740 0.006944 0.004865 -0.044574 1.45982 2.72874 9.72879 -0.025226 -0.086926 -0.035952 4.01271 4.80434 6.28263 0.007978 -0.110723 -0.061325 3.44443 4.30350 13.95291 0.018790 0.200527 0.183182 4.47080 3.04400 4.31939 0.060153 -0.023297 -0.055106 4.30768 3.68722 11.26732 -0.552645 -0.680031 1.432449 2.10813 4.27747 4.56105 -0.072310 0.018518 -0.059264 1.86329 3.95433 12.05665 0.012405 0.009128 0.053226 2.54297 0.71836 8.35384 0.044024 -0.002172 -0.027865 1.46987 0.73977 14.91890 0.031873 0.010453 -0.004452 0.07447 1.44374 7.88135 -0.024131 0.024453 -0.042807 8.72926 2.25495 15.40351 0.001055 0.041294 0.015831 0.43282 5.10407 2.57692 0.003253 -0.001812 -0.021724 0.62879 5.16990 10.11027 -0.210689 0.096679 -0.309061 2.94232 7.26556 6.29074 -0.022432 0.084926 -0.070283 3.64579 6.70364 13.11760 0.009822 -0.121252 0.132792 1.55355 7.46494 2.50534 0.000492 -0.013679 -0.035554 1.34154 7.61766 9.66182 -0.033462 0.087606 0.053582 4.04763 9.70253 6.29233 0.017709 -0.064693 -0.046640 3.62061 9.18701 13.87351 -0.002091 0.051026 0.030783 4.58206 7.92083 4.35471 0.066128 0.006960 -0.046832 4.22387 8.51366 11.33720 0.394386 0.269798 -0.466185 2.21342 9.14452 4.50882 -0.071688 0.020226 -0.059629 1.75934 8.46029 12.17849 0.033151 -0.008952 0.042400 2.63791 5.65983 8.40368 0.027586 0.020731 -0.057441 0.21787 6.29261 7.66720 0.000297 0.045189 -0.058635 9.11501 5.32588 15.85496 0.036798 -0.020323 0.058149 5.37499 9.65934 2.45523 0.032541 -0.019397 -0.030531 5.54627 0.81586 10.35004 0.082527 -0.052423 0.242881 7.90330 1.93310 6.01566 -0.024227 0.066405 -0.033961 7.60920 1.95093 13.02001 0.017213 0.000952 -0.000587 6.27660 2.34148 2.54339 -0.002637 -0.009768 -0.038084 6.35765 3.19769 9.61702 0.057630 -0.047882 0.190291 8.50401 4.36893 6.64983 -0.004440 -0.110935 -0.089978 8.90530 4.19395 13.73797 0.004759 0.010417 -0.023745 9.43985 3.24281 4.36181 0.097454 -0.017973 -0.078371 9.16057 3.21527 11.41894 1.163179 -0.281764 -1.786033 6.91752 3.98328 4.56456 -0.073895 0.020631 -0.056600 6.81712 4.26062 12.05971 0.026114 -0.006941 0.019998 7.33201 0.98390 8.43668 -0.101672 0.030213 0.063107 6.51106 0.92972 15.26287 0.007256 -0.008394 0.002806 4.89063 1.84584 7.92346 0.037278 0.015623 0.049521 3.84937 1.43797 15.54337 -0.116838 -0.081798 -0.056245 5.33828 4.79881 2.48351 0.016853 0.009341 -0.050722 5.66636 5.67604 10.26968 -0.177248 0.023745 -0.310789 7.98832 6.81285 5.89714 -0.020494 0.074190 -0.069119 8.02251 7.00975 13.74869 0.005288 -0.004617 -0.025018 6.31671 7.20436 2.52549 0.008301 -0.000688 -0.031959 6.25662 8.12866 9.63391 -0.010666 0.113742 -0.053887 8.60621 9.23844 6.60336 0.004274 -0.079870 -0.066914 8.62721 9.53483 13.90074 0.008379 0.010217 0.011888 9.53717 8.16664 4.29089 0.095879 -0.003691 -0.076403 9.06503 8.10797 11.39279 -0.843494 0.189403 1.837892 7.01990 8.89665 4.49628 -0.083608 0.053077 -0.079881 6.69624 8.85693 12.17090 0.014748 -0.008391 0.025189 7.50172 6.09504 8.43550 0.000241 -0.016751 -0.028223 6.58417 5.53925 15.54552 -0.293479 0.153537 0.026494 5.00684 6.67406 7.83667 -0.031050 0.014989 -0.082384 3.88538 6.03588 15.84200 -0.405401 0.407291 -0.239447 5.53397 3.23250 16.42621 -0.288115 0.280912 0.035302 5.31238 2.70783 13.77873 -0.015260 0.028108 -0.079547 8.10269 7.62505 16.38394 0.016130 0.038925 0.036078 1.17798 3.55446 15.73897 0.050494 -0.015877 0.007258 1.55960 6.34458 14.56114 -0.078325 -0.002277 -0.045877 7.39993 4.20465 17.74840 0.490245 -0.309237 0.523878 5.11761 5.61745 18.01356 1.617401 -1.505450 0.007917 0.94317 1.12583 2.52410 -0.000726 -0.005731 0.006579 1.88421 2.93589 1.71068 0.007153 -0.012209 0.021068 0.87289 5.99837 2.57787 -0.000322 -0.008145 0.011796 1.98471 7.71363 1.67129 0.001478 -0.009857 0.035018 5.71013 0.85173 2.54231 0.000969 -0.015298 -0.011245 6.65283 2.60701 1.68821 0.001717 -0.006705 0.027180 5.71277 5.72099 2.54868 0.005416 -0.006757 0.009170 6.70632 7.45709 1.67235 0.007564 -0.011907 0.031682 5.98071 2.27658 13.20201 0.021183 -0.004488 -0.013460 0.79236 0.18298 14.48580 -0.003081 -0.001206 -0.004299 7.50539 8.38695 16.29427 0.010019 -0.003230 0.006579 1.41808 2.60306 15.75434 0.005627 0.007578 -0.001969 1.03299 6.01724 15.31802 -0.022705 0.012807 0.016064 8.11682 4.82381 17.93867 0.114396 0.213296 0.028530 5.40850 5.39700 18.95769 -0.353974 0.265520 -1.560731 3.63713 6.73740 16.49835 0.200155 -0.796273 -0.803427 ----------------------------------------------------------------------------------- total drift: -0.016663 -0.012301 0.004532 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3252744641 eV energy without entropy= -846.4679469821 energy(sigma->0) = -846.37283197 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.473 2.010 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.627 0.973 0.489 2.089 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.000 0.528 2.156 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.936 0.460 2.014 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.599 0.891 0.432 1.922 29 0.622 0.948 0.466 2.035 30 0.627 0.978 0.498 2.103 31 0.615 0.919 0.443 1.977 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.236 2.979 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.232 2.996 0.005 4.234 39 1.236 2.995 0.006 4.237 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.239 2.973 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.240 2.988 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.951 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.952 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.243 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.966 0.004 4.199 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.950 0.005 4.189 87 1.229 3.008 0.004 4.242 88 1.237 2.959 0.006 4.202 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.239 2.968 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.240 2.945 0.009 4.194 95 1.229 3.000 0.005 4.234 96 1.247 2.980 0.011 4.238 97 1.243 2.956 0.011 4.209 98 1.247 2.955 0.011 4.213 99 1.244 2.961 0.010 4.216 100 1.244 2.967 0.011 4.222 101 1.254 2.873 0.009 4.136 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.154 0.006 0.000 0.161 116 0.145 0.005 0.000 0.150 117 0.145 0.005 0.000 0.151 -------------------------------------------------- tot 108.12 239.19 16.07 363.38 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1055.514 User time (sec): 850.783 System time (sec): 204.731 Elapsed time (sec): 1055.952 Maximum memory used (kb): 948284. Average memory used (kb): N/A Minor page faults: 303533 Major page faults: 0 Voluntary context switches: 26030