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 20:32:35 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 1.64 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- 39 1.64 43 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 1.65 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 0.651- 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 0.629 0.480 0.720- 100 1.62 95 1.63 92 1.65 101 1.80 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 1.64 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 0.978 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 0.618 0.676- 117 1.03 10 1.65 95 0.568 0.332 0.701- 30 1.61 31 1.63 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 0.760 0.432 0.757- 115 0.96 31 1.62 101 0.525 0.577 0.770- 116 0.98 31 1.80 102 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 0.145 0.267 0.672- 98 0.98 114 0.106 0.618 0.654- 99 0.98 115 0.833 0.494 0.766- 100 0.96 116 0.555 0.554 0.809- 101 0.98 117 0.373 0.693 0.705- 94 1.03 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 0.304369710 0.089574600 0.609389600 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340128520 0.350588540 0.537198120 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318045480 0.597893860 0.614209980 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339268330 0.841224830 0.538707380 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812457460 0.121860250 0.616499690 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831649210 0.353791290 0.536186840 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.816343930 0.657608050 0.652935860 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834561200 0.856504240 0.545192120 0.964432960 0.388826440 0.650504400 0.545220430 0.215384010 0.653301690 0.628524710 0.480475370 0.720299730 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.308002250 0.188555670 0.552963090 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353424450 0.441621100 0.595563190 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191186380 0.405788950 0.514652740 0.260968990 0.073721060 0.356579720 0.150840260 0.075955410 0.636794620 0.007642540 0.148162020 0.336411780 0.895835470 0.231391680 0.657470620 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374098110 0.687962230 0.559904390 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371530250 0.942794880 0.592190110 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180539410 0.868249620 0.519843950 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.935498880 0.546652580 0.676721290 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780852020 0.200221730 0.555748750 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.913862090 0.430424690 0.586406700 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699565490 0.437244660 0.514768850 0.752439570 0.100971920 0.360115750 0.668181390 0.095391710 0.651484610 0.501895550 0.189427200 0.338209490 0.395040930 0.147553400 0.663461670 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823228700 0.719386830 0.586870440 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885354860 0.978495720 0.593344060 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687163570 0.908951880 0.519515870 0.769855280 0.625497020 0.360065400 0.675927770 0.568326260 0.663647840 0.513820880 0.684917630 0.334504850 0.399088640 0.618156120 0.675682680 0.568125720 0.331711900 0.701208460 0.545183190 0.277933000 0.588174220 0.831542820 0.782539070 0.699341390 0.120895180 0.364762990 0.671794130 0.160056250 0.651133970 0.621518690 0.759726020 0.431812240 0.757367280 0.525320310 0.576604740 0.769748790 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 0.613746640 0.233686210 0.563550910 0.081300930 0.018811160 0.618313420 0.770252830 0.860725140 0.695518290 0.145498590 0.267122310 0.672450670 0.105894690 0.617540810 0.653790370 0.832929130 0.494296290 0.765604350 0.555082540 0.553783510 0.808775130 0.372963120 0.692927140 0.704615870 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 0.30436971 0.08957460 0.60938960 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34012852 0.35058854 0.53719812 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31804548 0.59789386 0.61420998 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33926833 0.84122483 0.53870738 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81245746 0.12186025 0.61649969 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83164921 0.35379129 0.53618684 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81634393 0.65760805 0.65293586 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83456120 0.85650424 0.54519212 0.96443296 0.38882644 0.65050440 0.54522043 0.21538401 0.65330169 0.62852471 0.48047537 0.72029973 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30800225 0.18855567 0.55296309 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35342445 0.44162110 0.59556319 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19118638 0.40578895 0.51465274 0.26096899 0.07372106 0.35657972 0.15084026 0.07595541 0.63679462 0.00764254 0.14816202 0.33641178 0.89583547 0.23139168 0.65747062 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37409811 0.68796223 0.55990439 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37153025 0.94279488 0.59219011 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18053941 0.86824962 0.51984395 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93549888 0.54665258 0.67672129 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78085202 0.20022173 0.55574875 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91386209 0.43042469 0.58640670 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69956549 0.43724466 0.51476885 0.75243957 0.10097192 0.36011575 0.66818139 0.09539171 0.65148461 0.50189555 0.18942720 0.33820949 0.39504093 0.14755340 0.66346167 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82322870 0.71938683 0.58687044 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88535486 0.97849572 0.59334406 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68716357 0.90895188 0.51951587 0.76985528 0.62549702 0.36006540 0.67592777 0.56832626 0.66364784 0.51382088 0.68491763 0.33450485 0.39908864 0.61815612 0.67568268 0.56812572 0.33171190 0.70120846 0.54518319 0.27793300 0.58817422 0.83154282 0.78253907 0.69934139 0.12089518 0.36476299 0.67179413 0.16005625 0.65113397 0.62151869 0.75972602 0.43181224 0.75736728 0.52532031 0.57660474 0.76974879 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 0.61374664 0.23368621 0.56355091 0.08130093 0.01881116 0.61831342 0.77025283 0.86072514 0.69551829 0.14549859 0.26712231 0.67245067 0.10589469 0.61754081 0.65379037 0.83292913 0.49429629 0.76560435 0.55508254 0.55378351 0.80877513 0.37296312 0.69292714 0.70461587 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96587585 0.87284357 14.27658454 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31432114 3.41624692 12.58530565 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.09913693 5.82606910 14.38951486 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30593917 8.19716394 12.62066411 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91684548 1.18744527 14.44315746 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10385603 3.44745554 12.56161371 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.95471648 6.40794327 15.29677239 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13223139 8.34605140 12.77258653 9.39774338 3.78884926 15.23980892 5.31280234 2.09877072 15.30534294 6.12454590 4.68190576 16.87495158 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 3.00127248 1.83734679 12.95464232 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44388094 4.30329732 13.95266384 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86298127 3.95413738 12.05711970 2.54296535 0.71836160 8.35383557 1.46983576 0.74013382 14.91862058 0.07447136 1.44373813 7.88134753 8.72930749 2.25475458 15.40301129 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64533170 6.70372412 13.11726088 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62030965 9.18689501 13.87364040 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75923378 8.46050214 12.17873771 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.11580045 5.32675767 15.85400983 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60887196 1.95102461 13.01990388 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90496464 4.19419592 13.73814852 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81679000 4.26065189 12.05983989 7.33201195 0.98390270 8.43667655 6.51097328 0.92952735 15.26277297 4.89063085 1.84583925 7.92346370 3.84940524 1.43780755 15.54336770 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02180389 7.00993548 13.74901287 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62718107 9.53477541 13.90067477 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69594172 8.85711798 12.17105156 7.50171620 6.09504312 8.43549697 6.58645649 5.53795294 15.54772923 5.00683508 6.67405656 7.83667258 3.88884742 6.02351104 15.82967761 5.53599882 3.23230690 16.42768741 5.31243946 2.70826809 13.77955741 8.10281933 7.62531111 16.38394630 1.17804132 3.55436730 15.73857790 1.55963932 6.34485777 14.56074098 7.40301345 4.20771665 17.74335828 5.11888920 5.61862110 18.03342833 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 5.98054366 2.27711321 13.20269038 0.79222228 0.18330196 14.48564894 7.50559006 8.38718120 16.29437993 1.41778482 2.60292527 15.75395911 1.03187175 6.01751527 15.31679158 8.11632798 4.81658122 17.93633372 5.40890190 5.39624373 18.94772494 3.63427199 6.75210379 16.50751513 -------------------------------------------------------------------------------------------------------- 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 1352 (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) : 0.4233907E+04 (-0.2385943E+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 = 46174.54961379 -Hartree energ DENC = -76285.72907303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65175806 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01123752 eigenvalues EBANDS = -1927.63679894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.90665380 eV energy without entropy = 4233.89541628 energy(sigma->0) = 4233.90290796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4660298E+04 (-0.4559683E+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 = 46174.54961379 -Hartree energ DENC = -76285.72907303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65175806 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01297819 eigenvalues EBANDS = -6587.93701873 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.39182532 eV energy without entropy = -426.40480351 energy(sigma->0) = -426.39615138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5159753E+03 (-0.5137285E+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 = 46174.54961379 -Hartree energ DENC = -76285.72907303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65175806 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01196613 eigenvalues EBANDS = -7103.91129639 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.36711503 eV energy without entropy = -942.37908116 energy(sigma->0) = -942.37110374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1238128E+02 (-0.1233575E+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 = 46174.54961379 -Hartree energ DENC = -76285.72907303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65175806 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01191159 eigenvalues EBANDS = -7116.29252241 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.74839559 eV energy without entropy = -954.76030719 energy(sigma->0) = -954.75236613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4082451E+00 (-0.4077147E+00) number of electron 560.0000418 magnetization augmentation part 51.8613333 magnetization Broyden mixing: rms(total) = 0.81171E+01 rms(broyden)= 0.81115E+01 rms(prec ) = 0.84292E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -76285.72907303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65175806 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01189953 eigenvalues EBANDS = -7116.70075549 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.15664074 eV energy without entropy = -955.16854027 energy(sigma->0) = -955.16060725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079549E+03 (-0.4707235E+02) number of electron 560.0000352 magnetization augmentation part 42.2093888 magnetization Broyden mixing: rms(total) = 0.37619E+01 rms(broyden)= 0.37595E+01 rms(prec ) = 0.37949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 1.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -77600.62798035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.45923305 PAW double counting = 45866.47577971 -45469.80336428 entropy T*S EENTRO = 0.01184222 eigenvalues EBANDS = -5753.98401111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20171599 eV energy without entropy = -847.21355821 energy(sigma->0) = -847.20566339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4816661E+00 (-0.1437542E+01) number of electron 560.0000350 magnetization augmentation part 41.5357113 magnetization Broyden mixing: rms(total) = 0.14604E+01 rms(broyden)= 0.14601E+01 rms(prec ) = 0.14890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.2765 1.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -77816.40339045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.48104528 PAW double counting = 65457.49828675 -65060.47153064 entropy T*S EENTRO = 0.01634498 eigenvalues EBANDS = -5549.10759062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72004992 eV energy without entropy = -846.73639491 energy(sigma->0) = -846.72549825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3688565E+00 (-0.9453786E-01) number of electron 560.0000353 magnetization augmentation part 41.7477557 magnetization Broyden mixing: rms(total) = 0.59879E+00 rms(broyden)= 0.59874E+00 rms(prec ) = 0.61806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 1.0848 1.0848 2.4974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -77923.13521253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.44418480 PAW double counting = 75437.65453484 -75040.67730599 entropy T*S EENTRO = 0.04394843 eigenvalues EBANDS = -5445.94812774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35119342 eV energy without entropy = -846.39514185 energy(sigma->0) = -846.36584290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.4637001E-01 (-0.4967882E-01) number of electron 560.0000352 magnetization augmentation part 41.6782520 magnetization Broyden mixing: rms(total) = 0.15448E+00 rms(broyden)= 0.15396E+00 rms(prec ) = 0.17000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 2.5142 1.0998 1.0998 0.5736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78064.83121831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31717423 PAW double counting = 83262.28142333 -82865.86441467 entropy T*S EENTRO = 0.05056148 eigenvalues EBANDS = -5309.52513424 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30482341 eV energy without entropy = -846.35538489 energy(sigma->0) = -846.32167724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.7222766E-01 (-0.1033853E-01) number of electron 560.0000352 magnetization augmentation part 41.6512277 magnetization Broyden mixing: rms(total) = 0.12659E+00 rms(broyden)= 0.12649E+00 rms(prec ) = 0.14264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 2.5251 1.1083 1.1083 0.6700 0.6700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78078.13661062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.62965336 PAW double counting = 83125.12329291 -82728.69722536 entropy T*S EENTRO = 0.11223129 eigenvalues EBANDS = -5296.53072211 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23259575 eV energy without entropy = -846.34482704 energy(sigma->0) = -846.27000618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) : 0.2217719E-02 (-0.8425024E-02) number of electron 560.0000352 magnetization augmentation part 41.6545947 magnetization Broyden mixing: rms(total) = 0.99701E-01 rms(broyden)= 0.98783E-01 rms(prec ) = 0.11761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 2.5432 1.2708 1.0601 0.8557 0.5350 0.5350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78086.28064614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.74579890 PAW double counting = 82987.34560925 -82590.86958821 entropy T*S EENTRO = 0.11602554 eigenvalues EBANDS = -5288.55436216 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23037803 eV energy without entropy = -846.34640357 energy(sigma->0) = -846.26905321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.9606434E-02 (-0.7268147E-02) number of electron 560.0000354 magnetization augmentation part 41.6490411 magnetization Broyden mixing: rms(total) = 0.10920E+00 rms(broyden)= 0.10872E+00 rms(prec ) = 0.12856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1063 2.5323 1.7035 1.0379 1.0379 0.5666 0.5666 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78102.84289075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95740169 PAW double counting = 82802.47148823 -82405.95642658 entropy T*S EENTRO = 0.11983940 eigenvalues EBANDS = -5272.23696835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22077160 eV energy without entropy = -846.34061099 energy(sigma->0) = -846.26071806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3777 total energy-change (2. order) : 0.3518916E-02 (-0.2504703E-02) number of electron 560.0000350 magnetization augmentation part 41.6415774 magnetization Broyden mixing: rms(total) = 0.88935E-01 rms(broyden)= 0.87826E-01 rms(prec ) = 0.10394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0419 2.5286 1.8473 1.0352 1.0352 0.6173 0.6173 0.4727 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78115.65082863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08568235 PAW double counting = 82601.88858622 -82205.34855777 entropy T*S EENTRO = 0.13035688 eigenvalues EBANDS = -5259.58927652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21725268 eV energy without entropy = -846.34760956 energy(sigma->0) = -846.26070497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.5514575E-02 (-0.3940026E-02) number of electron 560.0000351 magnetization augmentation part 41.6398691 magnetization Broyden mixing: rms(total) = 0.77696E-01 rms(broyden)= 0.77389E-01 rms(prec ) = 0.87642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0325 2.5601 2.0854 1.0402 1.0402 0.9127 0.5079 0.5079 0.4223 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78124.39250391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14076835 PAW double counting = 82486.80844615 -82090.23728272 entropy T*S EENTRO = 0.13056107 eigenvalues EBANDS = -5250.92851182 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21173811 eV energy without entropy = -846.34229917 energy(sigma->0) = -846.25525846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9528543E-02 (-0.1350122E-02) number of electron 560.0000351 magnetization augmentation part 41.6448636 magnetization Broyden mixing: rms(total) = 0.46044E-01 rms(broyden)= 0.45966E-01 rms(prec ) = 0.54648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 2.5390 2.3028 1.0303 1.0303 1.0156 1.0156 0.5249 0.5249 0.3733 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78138.46496925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.20644712 PAW double counting = 82364.27774837 -81967.65409193 entropy T*S EENTRO = 0.13605034 eigenvalues EBANDS = -5236.97017898 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20220956 eV energy without entropy = -846.33825990 energy(sigma->0) = -846.24755968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.1471298E-02 (-0.1847916E-02) number of electron 560.0000352 magnetization augmentation part 41.6481017 magnetization Broyden mixing: rms(total) = 0.22474E-01 rms(broyden)= 0.21905E-01 rms(prec ) = 0.29701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 2.5374 2.3574 1.0697 1.0697 1.0390 1.0390 0.5295 0.5295 0.6172 0.3843 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78147.63353922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24330880 PAW double counting = 82314.57678986 -81917.93205150 entropy T*S EENTRO = 0.13579510 eigenvalues EBANDS = -5227.85782609 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20073826 eV energy without entropy = -846.33653336 energy(sigma->0) = -846.24600330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.1125738E-02 (-0.4019803E-03) number of electron 560.0000352 magnetization augmentation part 41.6469825 magnetization Broyden mixing: rms(total) = 0.14628E-01 rms(broyden)= 0.14559E-01 rms(prec ) = 0.21019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 2.5172 2.5172 1.5407 1.1495 1.1136 1.1136 0.7492 0.5231 0.5231 0.4972 0.3652 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78154.06034617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27421236 PAW double counting = 82307.79135850 -81911.14147972 entropy T*S EENTRO = 0.13692404 eigenvalues EBANDS = -5221.46931779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20186400 eV energy without entropy = -846.33878804 energy(sigma->0) = -846.24750535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2823302E-02 (-0.5069743E-03) number of electron 560.0000352 magnetization augmentation part 41.6462868 magnetization Broyden mixing: rms(total) = 0.32223E-01 rms(broyden)= 0.32090E-01 rms(prec ) = 0.37131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 3.0739 2.5491 2.0011 1.0414 1.0414 1.0444 1.0444 0.5274 0.5274 0.7076 0.4504 0.3569 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78164.75125675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32261010 PAW double counting = 82321.79343849 -81925.13485890 entropy T*S EENTRO = 0.13721702 eigenvalues EBANDS = -5210.83862204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20468730 eV energy without entropy = -846.34190433 energy(sigma->0) = -846.25042631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1744950E-02 (-0.3567434E-03) number of electron 560.0000352 magnetization augmentation part 41.6461284 magnetization Broyden mixing: rms(total) = 0.11134E-01 rms(broyden)= 0.10976E-01 rms(prec ) = 0.13657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 3.3453 2.5825 2.1184 1.0875 1.0875 1.0454 1.0454 0.5273 0.5273 0.7183 0.6400 0.4378 0.3547 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78173.46777764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35025048 PAW double counting = 82321.04258330 -81924.37749042 entropy T*S EENTRO = 0.13942665 eigenvalues EBANDS = -5202.16020940 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20643225 eV energy without entropy = -846.34585890 energy(sigma->0) = -846.25290780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2322989E-02 (-0.1036245E-03) number of electron 560.0000352 magnetization augmentation part 41.6456874 magnetization Broyden mixing: rms(total) = 0.74282E-02 rms(broyden)= 0.73853E-02 rms(prec ) = 0.94268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 3.5273 2.6259 2.1285 1.3305 1.1183 1.1183 0.9689 0.9689 0.5277 0.5277 0.6071 0.6071 0.4511 0.3551 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78177.08279848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35905373 PAW double counting = 82331.04407485 -81934.38114222 entropy T*S EENTRO = 0.13978177 eigenvalues EBANDS = -5198.55450967 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20875524 eV energy without entropy = -846.34853701 energy(sigma->0) = -846.25534917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.2613902E-02 (-0.7372137E-04) number of electron 560.0000352 magnetization augmentation part 41.6446035 magnetization Broyden mixing: rms(total) = 0.71088E-02 rms(broyden)= 0.70172E-02 rms(prec ) = 0.82879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 4.7352 2.5980 2.2557 1.8382 1.1287 1.1287 0.8827 0.8827 0.9571 0.5274 0.5274 0.7249 0.5833 0.2042 0.4379 0.3545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78181.03588512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36924561 PAW double counting = 82345.12541510 -81948.46606492 entropy T*S EENTRO = 0.14009726 eigenvalues EBANDS = -5194.61096185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21136914 eV energy without entropy = -846.35146641 energy(sigma->0) = -846.25806823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2093614E-02 (-0.3291395E-04) number of electron 560.0000352 magnetization augmentation part 41.6446500 magnetization Broyden mixing: rms(total) = 0.23406E-02 rms(broyden)= 0.23130E-02 rms(prec ) = 0.29550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 5.3512 2.6218 2.2211 1.8810 1.1245 1.1245 1.1376 1.0731 0.8874 0.8874 0.5274 0.5274 0.7536 0.5542 0.2042 0.4370 0.3544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78184.62802602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37498728 PAW double counting = 82356.02120931 -81959.36202938 entropy T*S EENTRO = 0.14015394 eigenvalues EBANDS = -5191.02654266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21346276 eV energy without entropy = -846.35361669 energy(sigma->0) = -846.26018074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.7996120E-03 (-0.1309706E-04) number of electron 560.0000352 magnetization augmentation part 41.6446486 magnetization Broyden mixing: rms(total) = 0.28355E-02 rms(broyden)= 0.28167E-02 rms(prec ) = 0.33207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 5.7941 2.6879 2.4086 1.7368 1.7368 1.0808 1.0808 0.9096 0.9096 0.9672 0.5274 0.5274 0.6921 0.6921 0.2042 0.5471 0.3545 0.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78185.60968482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37511783 PAW double counting = 82357.74219509 -81961.08394965 entropy T*S EENTRO = 0.14005755 eigenvalues EBANDS = -5190.04478316 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21426237 eV energy without entropy = -846.35431992 energy(sigma->0) = -846.26094822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4633299E-03 (-0.2737111E-05) number of electron 560.0000352 magnetization augmentation part 41.6446905 magnetization Broyden mixing: rms(total) = 0.15269E-02 rms(broyden)= 0.15225E-02 rms(prec ) = 0.17994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 6.6825 2.8832 2.4836 1.9962 1.9962 1.1099 1.1099 1.0709 1.0709 0.5274 0.5274 0.8116 0.8116 0.8239 0.7667 0.2042 0.5546 0.3545 0.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78186.15060987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37342542 PAW double counting = 82359.88652773 -81963.22913423 entropy T*S EENTRO = 0.13994856 eigenvalues EBANDS = -5189.50166809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21472570 eV energy without entropy = -846.35467426 energy(sigma->0) = -846.26137522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2193 total energy-change (2. order) :-0.3036877E-03 (-0.2648941E-05) number of electron 560.0000352 magnetization augmentation part 41.6447358 magnetization Broyden mixing: rms(total) = 0.65187E-03 rms(broyden)= 0.63584E-03 rms(prec ) = 0.79633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 7.0340 2.8800 2.3570 2.2331 2.2331 1.1322 1.1322 1.0458 1.0458 1.0131 1.0131 0.5274 0.5274 0.7824 0.7824 0.7066 0.2042 0.5540 0.3545 0.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78186.56880549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37303166 PAW double counting = 82360.46103868 -81963.80409587 entropy T*S EENTRO = 0.13993704 eigenvalues EBANDS = -5189.08292019 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21502939 eV energy without entropy = -846.35496643 energy(sigma->0) = -846.26167507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1172813E-03 (-0.7070332E-06) number of electron 560.0000352 magnetization augmentation part 41.6446735 magnetization Broyden mixing: rms(total) = 0.51190E-03 rms(broyden)= 0.50819E-03 rms(prec ) = 0.61987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 7.3834 3.1014 2.7993 2.5303 1.6088 1.6088 1.0433 1.0433 1.1439 1.1439 1.0015 0.5274 0.5274 0.7859 0.7859 0.7186 0.7186 0.5532 0.2042 0.4377 0.3545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78186.63276962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37361822 PAW double counting = 82359.22855486 -81962.57161285 entropy T*S EENTRO = 0.13992084 eigenvalues EBANDS = -5189.01964289 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21514667 eV energy without entropy = -846.35506751 energy(sigma->0) = -846.26178695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5974786E-04 (-0.3738836E-06) number of electron 560.0000352 magnetization augmentation part 41.6446493 magnetization Broyden mixing: rms(total) = 0.35054E-03 rms(broyden)= 0.34986E-03 rms(prec ) = 0.42422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 7.6580 3.4914 2.7172 2.3554 2.0504 1.3594 1.3594 1.0809 1.0809 1.0732 1.0732 0.5274 0.5274 0.8114 0.8114 0.8138 0.8138 0.7006 0.2042 0.5546 0.4377 0.3545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78186.64321381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37362054 PAW double counting = 82358.74903506 -81962.09196309 entropy T*S EENTRO = 0.13985979 eigenvalues EBANDS = -5189.00932968 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21520642 eV energy without entropy = -846.35506621 energy(sigma->0) = -846.26182635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2299449E-04 (-0.3033284E-06) number of electron 560.0000352 magnetization augmentation part 41.6446624 magnetization Broyden mixing: rms(total) = 0.44719E-03 rms(broyden)= 0.44464E-03 rms(prec ) = 0.49454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 7.7625 3.7337 2.8617 2.4879 1.8044 1.8044 1.1082 1.1082 1.2429 1.1054 1.1054 0.9674 0.9674 0.5274 0.5274 0.7887 0.7887 0.6886 0.6886 0.2042 0.5539 0.4377 0.3545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78186.63947358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37345718 PAW double counting = 82358.99395767 -81962.33675632 entropy T*S EENTRO = 0.13979826 eigenvalues EBANDS = -5189.01299741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21522941 eV energy without entropy = -846.35502767 energy(sigma->0) = -846.26182883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1229492E-04 (-0.1224456E-06) number of electron 560.0000352 magnetization augmentation part 41.6446580 magnetization Broyden mixing: rms(total) = 0.20772E-03 rms(broyden)= 0.20707E-03 rms(prec ) = 0.23046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 8.0044 4.2042 2.7567 2.5153 2.2022 2.2022 1.1707 1.1707 1.0531 1.0531 1.1256 1.1256 0.5274 0.5274 1.0245 0.8031 0.8031 0.7648 0.7648 0.6979 0.2042 0.5542 0.4377 0.3545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78186.63684938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37353056 PAW double counting = 82358.54537374 -81961.88808467 entropy T*S EENTRO = 0.13978669 eigenvalues EBANDS = -5189.01578343 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21524171 eV energy without entropy = -846.35502840 energy(sigma->0) = -846.26183727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4900365E-05 (-0.9758800E-07) number of electron 560.0000352 magnetization augmentation part 41.6446580 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.54961379 -Hartree energ DENC = -78186.64514374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37355104 PAW double counting = 82358.48383172 -81961.82656123 entropy T*S EENTRO = 0.13977896 eigenvalues EBANDS = -5189.00748814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21524661 eV energy without entropy = -846.35502557 energy(sigma->0) = -846.26183959 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0747 2 -90.0934 3 -90.1626 4 -89.9015 5 -89.9421 6 -90.0871 7 -90.2808 8 -90.0178 9 -90.0476 10 -89.7208 11 -89.9007 12 -90.2165 13 -90.0850 14 -90.0360 15 -90.2048 16 -90.0521 17 -90.9742 18 -89.9055 19 -90.1734 20 -90.0545 21 -90.2536 22 -90.0027 23 -89.9770 24 -90.6021 25 -89.9059 26 -90.3336 27 -90.0653 28 -91.0696 29 -90.7051 30 -90.4273 31 -90.4041 32 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-.667E+01 -.537E+01 -.185E+01 0.276E-03 -.113E-04 -.956E-04 -.849E+01 0.554E+01 -.189E+03 0.106E+02 -.713E+01 0.196E+03 -.214E+01 0.162E+01 -.740E+01 0.114E-03 -.137E-03 0.463E-03 0.300E+02 -.771E+02 -.193E+03 -.309E+02 0.801E+02 0.196E+03 0.149E+01 -.473E+01 -.469E+01 -.909E-04 -.205E-03 -.567E-03 ----------------------------------------------------------------------------------------------- -.838E+02 -.896E+02 0.410E+02 0.146E-12 0.853E-13 -.483E-12 0.838E+02 0.896E+02 -.410E+02 0.268E-02 0.100E-02 0.155E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.033493 0.050347 0.019551 3.58065 1.22216 7.20237 -0.064153 -0.053362 0.026319 2.96588 0.87284 14.27658 -0.000523 -0.048235 0.056812 0.91763 3.88766 3.51309 -0.026975 -0.005766 0.095167 0.84938 3.73618 10.84339 -0.190396 0.302262 -0.656438 3.36384 3.62790 5.36278 0.017704 0.007136 0.072204 3.31432 3.41625 12.58531 0.039299 0.054766 -0.067659 1.19462 6.16473 8.95528 -0.051775 -0.159086 0.119051 3.63807 6.09720 7.19090 0.012728 0.014156 0.109657 3.09914 5.82607 14.38951 0.148234 0.171507 0.457482 1.04515 8.74535 3.44062 0.019412 -0.006761 0.101304 0.79931 8.55019 10.86674 0.243820 -0.065995 -0.100115 3.44327 8.50887 5.35962 -0.007115 -0.042406 0.102152 3.30594 8.19716 12.62066 -0.020276 0.055445 -0.085737 6.02722 1.70194 9.06670 0.057532 -0.085278 -0.228753 8.41137 0.97806 7.22696 0.076538 0.003448 0.005728 7.91685 1.18745 14.44316 -0.004730 0.008557 -0.003692 5.75312 3.60997 3.48643 0.011881 0.018771 0.094735 5.78579 4.15253 10.80634 -0.208599 0.857196 -0.317243 8.19149 3.40094 5.38287 0.025665 0.007823 0.094100 8.10386 3.44746 12.56161 -0.064667 0.011748 -0.045041 6.09912 6.62892 9.02959 -0.057335 -0.064401 0.107982 8.47371 5.90592 7.15372 0.008880 0.034578 0.084768 7.95472 6.40794 15.29677 0.035969 0.044313 -0.040969 5.82431 8.48726 3.46446 -0.001916 0.015289 0.093492 5.68854 9.02657 10.85883 0.354606 -0.644521 0.526605 8.28989 8.29991 5.31138 0.007602 -0.008756 0.134742 8.13223 8.34605 12.77259 -0.017172 0.031852 -0.071660 9.39774 3.78885 15.23981 -0.004281 0.002282 -0.082325 5.31280 2.09877 15.30534 -0.007500 -0.029081 -0.003974 6.12455 4.68191 16.87495 -1.823047 1.467136 1.287013 0.63546 0.18203 2.42785 -0.013070 -0.006652 -0.033985 0.73207 0.31376 10.27931 -0.128503 0.003837 -0.077394 2.87554 2.37976 6.29488 -0.005084 0.042571 -0.022491 3.00127 1.83735 12.95464 0.000295 0.020735 -0.026416 1.44258 2.65182 2.52740 0.007303 0.004244 -0.045146 1.45982 2.72874 9.72879 -0.025514 -0.089978 -0.036819 4.01271 4.80434 6.28263 0.009008 -0.109450 -0.059830 3.44388 4.30330 13.95266 0.025010 0.151219 0.139404 4.47080 3.04400 4.31939 0.059288 -0.023722 -0.053745 4.30768 3.68722 11.26732 -0.540191 -0.678370 1.426687 2.10813 4.27747 4.56105 -0.071031 0.018267 -0.057918 1.86298 3.95414 12.05712 0.012053 0.008585 0.042315 2.54297 0.71836 8.35384 0.044846 -0.002791 -0.026932 1.46984 0.74013 14.91862 0.023404 0.009557 0.005451 0.07447 1.44374 7.88135 -0.024308 0.023823 -0.040549 8.72931 2.25475 15.40301 -0.005589 0.051349 0.040500 0.43282 5.10407 2.57692 0.003661 -0.001829 -0.022009 0.62879 5.16990 10.11027 -0.211664 0.097145 -0.309939 2.94232 7.26556 6.29074 -0.021419 0.084542 -0.068689 3.64533 6.70372 13.11726 0.019668 -0.095449 0.089181 1.55355 7.46494 2.50534 0.000792 -0.013913 -0.035905 1.34154 7.61766 9.66182 -0.033721 0.093037 0.059892 4.04763 9.70253 6.29233 0.018314 -0.063552 -0.044467 3.62031 9.18690 13.87364 -0.000873 0.046792 0.031375 4.58206 7.92083 4.35471 0.065062 0.006803 -0.045183 4.22387 8.51366 11.33720 0.398829 0.272072 -0.470745 2.21342 9.14452 4.50882 -0.070428 0.020213 -0.058115 1.75923 8.46050 12.17874 0.022870 -0.006025 0.035859 2.63791 5.65983 8.40368 0.030689 0.021520 -0.057493 0.21787 6.29261 7.66720 -0.000255 0.045983 -0.057637 9.11580 5.32676 15.85401 0.026649 -0.036313 0.082330 5.37499 9.65934 2.45523 0.032652 -0.019217 -0.030597 5.54627 0.81586 10.35004 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0.94317 1.12583 2.52410 -0.000731 -0.006297 0.006825 1.88421 2.93589 1.71068 0.007288 -0.012002 0.021657 0.87289 5.99837 2.57787 -0.000429 -0.008676 0.012020 1.98471 7.71363 1.67129 0.001633 -0.009845 0.035435 5.71013 0.85173 2.54231 0.000893 -0.015987 -0.011036 6.65283 2.60701 1.68821 0.001519 -0.006485 0.027867 5.71277 5.72099 2.54868 0.005372 -0.007218 0.009214 6.70632 7.45709 1.67235 0.007328 -0.011898 0.032060 5.98054 2.27711 13.20269 0.025953 -0.008420 -0.016459 0.79222 0.18330 14.48565 0.001956 -0.001201 -0.004459 7.50559 8.38718 16.29438 0.007052 -0.001603 0.007186 1.41778 2.60293 15.75396 0.007129 0.004039 -0.003854 1.03187 6.01752 15.31679 -0.009051 0.013646 0.007869 8.11633 4.81658 17.93633 0.454120 0.482692 0.124413 5.40890 5.39624 18.94772 -0.045463 0.031403 -0.494595 3.63427 6.75210 16.50752 0.527711 -1.722122 -1.653030 ----------------------------------------------------------------------------------- total drift: -0.019908 -0.010478 0.000394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2152466071 eV energy without entropy= -846.3550255691 energy(sigma->0) = -846.26183959 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.978 0.493 2.100 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 2.132 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 0.461 2.015 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 0.465 2.035 30 0.627 0.978 0.498 2.102 31 0.616 0.924 0.447 1.988 32 1.238 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 1.237 2.995 0.006 4.238 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 1.238 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 2.988 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 2.998 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 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 4.198 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 2.970 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.242 2.929 0.008 4.179 95 1.229 3.003 0.005 4.237 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 2.962 0.010 4.216 100 1.244 2.980 0.011 4.234 101 1.254 2.877 0.010 4.142 102 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 0.157 0.006 0.000 0.163 116 0.152 0.005 0.000 0.158 117 0.136 0.004 0.000 0.141 -------------------------------------------------- tot 108.13 239.20 16.08 363.42 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): 1067.512 User time (sec): 861.674 System time (sec): 205.838 Elapsed time (sec): 1067.847 Maximum memory used (kb): 945936. Average memory used (kb): N/A Minor page faults: 320639 Major page faults: 0 Voluntary context switches: 25674