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 2025.07.01 11:00:28 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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.66 41 1.66 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.590 0.617- 39 1.61 94 1.63 99 1.64 51 1.64 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.657 0.652- 92 1.62 97 1.65 82 1.67 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.539 0.222 0.650- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.567 0.515 0.707- 95 1.65 92 1.67 100 1.68 94 1.76 101 2.06 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.552- 3 1.64 7 1.66 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.357 0.436 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.66 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.659- 17 1.65 29 1.67 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.382 0.689 0.564- 14 1.62 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.591- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.863 0.520- 14 1.63 12 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.538 0.679- 29 1.66 24 1.69 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.201 0.556- 17 1.64 21 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.436 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.106 0.652- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.148 0.662- 30 1.63 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.718 0.586- 28 1.65 24 1.67 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.666 0.584 0.656- 24 1.62 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.422 0.594 0.676- 10 1.63 31 1.76 95 0.549 0.350 0.693- 30 1.61 31 1.65 96 0.541 0.271 0.583- 110 0.98 30 1.66 97 0.831 0.781 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.178 0.648 0.630- 114 0.97 10 1.64 100 0.668 0.508 0.765- 115 0.97 31 1.68 101 0.445 0.590 0.771- 116 0.97 117 1.04 31 2.06 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.614 0.227 0.560- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.120 0.613 0.661- 99 0.97 115 0.764 0.530 0.761- 100 0.97 116 0.497 0.632 0.802- 101 0.97 117 0.411 0.651 0.738- 101 1.04 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) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.302571980 0.087980450 0.608935610 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343383720 0.346894380 0.536227310 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.332373810 0.590058180 0.617426320 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344076710 0.838908750 0.539244530 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811918940 0.123375870 0.617202970 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835870960 0.353569160 0.536013490 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815100590 0.657012420 0.651744600 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838755190 0.856338410 0.544921540 0.964400580 0.387169820 0.650771500 0.539245620 0.222158690 0.650266870 0.567272830 0.515269070 0.706715390 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301765790 0.186723250 0.552375850 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357118420 0.435633800 0.594705540 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.196008410 0.406793400 0.513574170 0.264636230 0.071637870 0.356300840 0.150844060 0.071708240 0.636970540 0.011309780 0.146078830 0.336132900 0.895963750 0.231305000 0.658566060 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381738260 0.689129050 0.564461310 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374780410 0.944649590 0.591449110 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.185034260 0.862776560 0.519527640 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922088780 0.537743830 0.679320920 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783679000 0.200853310 0.556164480 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920849820 0.429126510 0.585886540 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703777660 0.436405400 0.514365250 0.756106810 0.098888730 0.359836870 0.666276060 0.105531920 0.652324230 0.505562790 0.187344010 0.337930610 0.392599140 0.148181430 0.662415300 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834691960 0.718330160 0.585839020 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.883722610 0.979251640 0.594294470 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690932930 0.906952540 0.519181510 0.773522520 0.623413830 0.359786520 0.665616620 0.584070310 0.655558600 0.517488120 0.682834440 0.334225970 0.422431340 0.594174950 0.676278660 0.549088040 0.350154580 0.693377420 0.540781720 0.270517010 0.582521350 0.830885830 0.780512590 0.699479760 0.120763090 0.366350200 0.672995160 0.177635870 0.647672910 0.630465920 0.667674480 0.507773490 0.765185970 0.444870260 0.589540480 0.771344510 0.100458740 0.113454070 0.107461230 0.197031780 0.299209550 0.072740640 0.093246940 0.613493230 0.109756190 0.207345730 0.789519700 0.071059290 0.589663470 0.085324850 0.108238540 0.686406930 0.265457860 0.071781510 0.589933780 0.585027150 0.108510550 0.691895640 0.763191920 0.071104820 0.614294170 0.226648740 0.560271930 0.080770360 0.014743620 0.618966520 0.769074360 0.858119380 0.694914600 0.148388050 0.269767450 0.674366460 0.120306510 0.613049480 0.661211870 0.763733710 0.530488270 0.761404810 0.497047000 0.631698230 0.801837320 0.410582510 0.650707970 0.737912140 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) 0.12545864 0.12944061 0.38601512 0.37112779 0.12333916 0.30715086 0.30257198 0.08798045 0.60893561 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34338372 0.34689438 0.53622731 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33237381 0.59005818 0.61742632 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34407671 0.83890875 0.53924453 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81191894 0.12337587 0.61720297 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83587096 0.35356916 0.53601349 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81510059 0.65701242 0.65174460 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83875519 0.85633841 0.54492154 0.96440058 0.38716982 0.65077150 0.53924562 0.22215869 0.65026687 0.56727283 0.51526907 0.70671539 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30176579 0.18672325 0.55237585 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35711842 0.43563380 0.59470554 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19600841 0.40679340 0.51357417 0.26463623 0.07163787 0.35630084 0.15084406 0.07170824 0.63697054 0.01130978 0.14607883 0.33613290 0.89596375 0.23130500 0.65856606 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38173826 0.68912905 0.56446131 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37478041 0.94464959 0.59144911 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18503426 0.86277656 0.51952764 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92208878 0.53774383 0.67932092 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78367900 0.20085331 0.55616448 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92084982 0.42912651 0.58588654 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70377766 0.43640540 0.51436525 0.75610681 0.09888873 0.35983687 0.66627606 0.10553192 0.65232423 0.50556279 0.18734401 0.33793061 0.39259914 0.14818143 0.66241530 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83469196 0.71833016 0.58583902 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88372261 0.97925164 0.59429447 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69093293 0.90695254 0.51918151 0.77352252 0.62341383 0.35978652 0.66561662 0.58407031 0.65555860 0.51748812 0.68283444 0.33422597 0.42243134 0.59417495 0.67627866 0.54908804 0.35015458 0.69337742 0.54078172 0.27051701 0.58252135 0.83088583 0.78051259 0.69947976 0.12076309 0.36635020 0.67299516 0.17763587 0.64767291 0.63046592 0.66767448 0.50777349 0.76518597 0.44487026 0.58954048 0.77134451 0.10045874 0.11345407 0.10746123 0.19703178 0.29920955 0.07274064 0.09324694 0.61349323 0.10975619 0.20734573 0.78951970 0.07105929 0.58966347 0.08532485 0.10823854 0.68640693 0.26545786 0.07178151 0.58993378 0.58502715 0.10851055 0.69189564 0.76319192 0.07110482 0.61429417 0.22664874 0.56027193 0.08077036 0.01474362 0.61896652 0.76907436 0.85811938 0.69491460 0.14838805 0.26976745 0.67436646 0.12030651 0.61304948 0.66121187 0.76373371 0.53048827 0.76140481 0.49704700 0.63169823 0.80183732 0.41058251 0.65070797 0.73791214 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94835820 0.85730966 14.26594861 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34604085 3.38024984 12.56256183 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23875676 5.74971572 14.46486625 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35279357 8.17459531 12.63324829 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91159797 1.20221396 14.45963368 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14499411 3.44529104 12.55755252 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94260098 6.40213926 15.26886393 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17309897 8.34443550 12.76624746 9.39742786 3.77270662 15.24606646 5.25458188 2.16478537 15.23424414 5.52768798 5.02094670 16.55670201 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94050242 1.81949110 12.94088465 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47987616 4.24495515 13.93257109 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90996867 3.96392506 12.03185131 2.57870011 0.69806233 8.34730206 1.46987279 0.69874804 14.92274198 0.11020612 1.42343886 7.87481402 8.73055749 2.25390994 15.42867491 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71977976 6.71509398 13.22401894 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65198024 9.20496789 13.85628049 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80303304 8.40717089 12.17132730 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98512814 5.23994796 15.91491313 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63641895 1.95717893 13.02964346 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97305532 4.18154603 13.72596238 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85783473 4.25247387 12.05038448 7.36774671 0.96360343 8.43014304 6.49240714 1.02833680 15.28244332 4.92636561 1.82553998 7.91693019 3.82561165 1.44392727 15.51885368 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13350556 6.99963894 13.72484909 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.61127590 9.54214134 13.92294067 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73267157 8.83763577 12.16321828 7.53745096 6.07474385 8.42896346 6.48598134 5.69136800 15.35821710 5.04256984 6.65375729 7.83013907 4.11630615 5.78983085 15.84364004 5.35048957 3.41201828 16.24422431 5.26955013 2.63600431 13.64712378 8.09641741 7.60556444 16.38718798 1.17675419 3.56983358 15.76671525 1.73094076 6.31113209 14.77035382 6.50603379 4.94790737 17.92653205 4.33495817 5.74467109 18.07081235 0.97890211 1.10553276 2.51756731 1.91994071 2.91559360 1.70414444 0.90862802 5.97807435 2.57133290 2.02044314 7.69333260 1.66475431 5.74586954 0.83143264 2.53577788 6.68856878 2.58670633 1.68167425 5.74850353 5.70069176 2.54215044 6.74205252 7.43678629 1.66582097 5.98587897 2.20853785 13.12587149 0.78705223 0.14366655 14.50094956 7.49410667 8.36178984 16.28023688 1.44594064 2.62870036 15.79884163 1.17230513 5.97375031 15.49066010 7.44206567 5.16924746 17.83794824 4.84338502 6.15546970 18.78518815 4.00084736 6.34070669 17.28756948 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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 1345 Maximum index for augmentation-charges 1362 (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) : 0.4241291E+04 (-0.2386253E+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 = 46146.43001942 -Hartree energ DENC = -76252.87259006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38115720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00551909 eigenvalues EBANDS = -1925.71284055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4241.29118150 eV energy without entropy = 4241.28566241 energy(sigma->0) = 4241.28934180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4664978E+04 (-0.4569059E+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 = 46146.43001942 -Hartree energ DENC = -76252.87259006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38115720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01833223 eigenvalues EBANDS = -6590.70348681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.68665162 eV energy without entropy = -423.70498385 energy(sigma->0) = -423.69276236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5183011E+03 (-0.5159947E+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 = 46146.43001942 -Hartree energ DENC = -76252.87259006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38115720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01402758 eigenvalues EBANDS = -7109.00027124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.98774069 eV energy without entropy = -942.00176827 energy(sigma->0) = -941.99241655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1247697E+02 (-0.1242938E+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 = 46146.43001942 -Hartree energ DENC = -76252.87259006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38115720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01387530 eigenvalues EBANDS = -7121.47709051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.46471225 eV energy without entropy = -954.47858755 energy(sigma->0) = -954.46933735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4117668E+00 (-0.4112118E+00) number of electron 560.0000038 magnetization augmentation part 51.8983429 magnetization Broyden mixing: rms(total) = 0.81147E+01 rms(broyden)= 0.81092E+01 rms(prec ) = 0.84268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -76252.87259006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38115720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01379818 eigenvalues EBANDS = -7121.88878017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.87647903 eV energy without entropy = -954.89027721 energy(sigma->0) = -954.88107842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080546E+03 (-0.4698542E+02) number of electron 560.0000032 magnetization augmentation part 42.2645342 magnetization Broyden mixing: rms(total) = 0.37499E+01 rms(broyden)= 0.37476E+01 rms(prec ) = 0.37831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 1.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -77568.39024019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.14930616 PAW double counting = 45848.70296372 -45452.05457737 entropy T*S EENTRO = 0.01227552 eigenvalues EBANDS = -5758.38882961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82191136 eV energy without entropy = -846.83418688 energy(sigma->0) = -846.82600320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4923349E+00 (-0.1458443E+01) number of electron 560.0000031 magnetization augmentation part 41.5735049 magnetization Broyden mixing: rms(total) = 0.14560E+01 rms(broyden)= 0.14558E+01 rms(prec ) = 0.14848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.2768 1.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -77787.90087026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.29003849 PAW double counting = 65410.24163280 -65013.28034581 entropy T*S EENTRO = 0.01261981 eigenvalues EBANDS = -5549.83984185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32957641 eV energy without entropy = -846.34219622 energy(sigma->0) = -846.33378302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3752059E+00 (-0.9806576E-01) number of electron 560.0000031 magnetization augmentation part 41.7897876 magnetization Broyden mixing: rms(total) = 0.59563E+00 rms(broyden)= 0.59561E+00 rms(prec ) = 0.61423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 1.0854 1.0854 2.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -77895.46531923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.20451239 PAW double counting = 75311.83672884 -74914.91669138 entropy T*S EENTRO = 0.02193682 eigenvalues EBANDS = -5445.78272831 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.95437046 eV energy without entropy = -845.97630728 energy(sigma->0) = -845.96168274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9882594E-01 (-0.4381229E-01) number of electron 560.0000032 magnetization augmentation part 41.7134771 magnetization Broyden mixing: rms(total) = 0.97341E-01 rms(broyden)= 0.97141E-01 rms(prec ) = 0.11463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 2.5096 1.3146 1.0275 1.0275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78036.14034237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.15387853 PAW double counting = 83182.45891273 -82786.10172429 entropy T*S EENTRO = 0.06318756 eigenvalues EBANDS = -5310.43664709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85554452 eV energy without entropy = -845.91873208 energy(sigma->0) = -845.87660704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) :-0.2631750E-02 (-0.1055462E-01) number of electron 560.0000027 magnetization augmentation part 41.6754776 magnetization Broyden mixing: rms(total) = 0.13947E+00 rms(broyden)= 0.13877E+00 rms(prec ) = 0.15723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 2.5100 1.5177 1.0370 1.0370 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78065.03429788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61926252 PAW double counting = 82755.99857285 -82359.60475752 entropy T*S EENTRO = 0.09412377 eigenvalues EBANDS = -5282.07827043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85817627 eV energy without entropy = -845.95230004 energy(sigma->0) = -845.88955086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.3486215E-01 (-0.3046410E-02) number of electron 560.0000030 magnetization augmentation part 41.6769770 magnetization Broyden mixing: rms(total) = 0.94094E-01 rms(broyden)= 0.93952E-01 rms(prec ) = 0.11054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 2.5173 1.5644 1.0349 1.0349 0.3491 0.3491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78071.16210926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72460271 PAW double counting = 82605.26285204 -82208.83244086 entropy T*S EENTRO = 0.11781379 eigenvalues EBANDS = -5276.08122296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82331412 eV energy without entropy = -845.94112791 energy(sigma->0) = -845.86258539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.8091981E-02 (-0.1508674E-02) number of electron 560.0000030 magnetization augmentation part 41.6787855 magnetization Broyden mixing: rms(total) = 0.68682E-01 rms(broyden)= 0.68577E-01 rms(prec ) = 0.80299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 2.5391 1.6317 1.0283 1.0283 0.5337 0.5337 0.3091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78074.75538332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75783090 PAW double counting = 82565.99382790 -82169.54577148 entropy T*S EENTRO = 0.11938308 eigenvalues EBANDS = -5272.53229963 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81522214 eV energy without entropy = -845.93460522 energy(sigma->0) = -845.85501650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.6325913E-02 (-0.1980459E-02) number of electron 560.0000030 magnetization augmentation part 41.6833027 magnetization Broyden mixing: rms(total) = 0.41008E-01 rms(broyden)= 0.40887E-01 rms(prec ) = 0.53404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 2.5639 1.8795 1.0229 1.0229 0.7209 0.7209 0.3965 0.3965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78084.49675283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84221899 PAW double counting = 82480.87443270 -82084.38846019 entropy T*S EENTRO = 0.12238937 eigenvalues EBANDS = -5262.90991468 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80889623 eV energy without entropy = -845.93128560 energy(sigma->0) = -845.84969269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5026248E-02 (-0.1425263E-02) number of electron 560.0000031 magnetization augmentation part 41.6860385 magnetization Broyden mixing: rms(total) = 0.47176E-01 rms(broyden)= 0.46886E-01 rms(prec ) = 0.60004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0323 2.5532 1.8095 1.0251 1.0251 0.8986 0.8986 0.3975 0.3975 0.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78099.82159077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94520943 PAW double counting = 82327.97186516 -81931.43142448 entropy T*S EENTRO = 0.12840314 eigenvalues EBANDS = -5247.74352288 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80386998 eV energy without entropy = -845.93227312 energy(sigma->0) = -845.84667103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.1252444E-02 (-0.2342633E-02) number of electron 560.0000031 magnetization augmentation part 41.6853380 magnetization Broyden mixing: rms(total) = 0.29084E-01 rms(broyden)= 0.28575E-01 rms(prec ) = 0.41039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 2.6668 2.4633 1.0718 1.0718 0.9221 0.9221 0.4933 0.4933 0.3862 0.2160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78102.56435408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95344353 PAW double counting = 82324.33485931 -81927.79358420 entropy T*S EENTRO = 0.12751837 eigenvalues EBANDS = -5245.00769087 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80261754 eV energy without entropy = -845.93013590 energy(sigma->0) = -845.84512366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.2489172E-02 (-0.8527435E-03) number of electron 560.0000031 magnetization augmentation part 41.6869623 magnetization Broyden mixing: rms(total) = 0.27207E-01 rms(broyden)= 0.26907E-01 rms(prec ) = 0.35892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0894 2.5157 2.5157 1.2540 1.2540 1.0630 1.0630 0.6408 0.6408 0.4183 0.4183 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78120.85111954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05767496 PAW double counting = 82184.67620739 -81788.08328343 entropy T*S EENTRO = 0.13472117 eigenvalues EBANDS = -5226.88151933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80012836 eV energy without entropy = -845.93484954 energy(sigma->0) = -845.84503542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.7325032E-03 (-0.6540099E-03) number of electron 560.0000031 magnetization augmentation part 41.6853088 magnetization Broyden mixing: rms(total) = 0.16948E-01 rms(broyden)= 0.16744E-01 rms(prec ) = 0.22451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 2.7936 2.5319 1.7385 1.2633 1.0565 1.0565 0.8071 0.6260 0.6260 0.4137 0.4137 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78128.76105998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08363365 PAW double counting = 82207.56379634 -81810.97097330 entropy T*S EENTRO = 0.13476007 eigenvalues EBANDS = -5218.99820806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80086087 eV energy without entropy = -845.93562094 energy(sigma->0) = -845.84578089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.2829658E-02 (-0.4157775E-03) number of electron 560.0000031 magnetization augmentation part 41.6858511 magnetization Broyden mixing: rms(total) = 0.10098E-01 rms(broyden)= 0.99627E-02 rms(prec ) = 0.14039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 3.2641 2.5534 2.1824 1.0443 1.0443 1.0438 1.0438 0.8244 0.5680 0.5680 0.4024 0.4024 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78141.01104787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11975232 PAW double counting = 82221.82761121 -81825.22118082 entropy T*S EENTRO = 0.13839505 eigenvalues EBANDS = -5206.80441082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80369052 eV energy without entropy = -845.94208558 energy(sigma->0) = -845.84982221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2671609E-02 (-0.1912523E-03) number of electron 560.0000031 magnetization augmentation part 41.6865778 magnetization Broyden mixing: rms(total) = 0.73504E-02 rms(broyden)= 0.73336E-02 rms(prec ) = 0.94400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 3.6591 2.5985 1.9345 1.2822 1.2822 1.0273 1.0002 1.0002 0.5722 0.5722 0.5545 0.4049 0.4049 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78147.18378734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13259981 PAW double counting = 82234.05287112 -81837.44459304 entropy T*S EENTRO = 0.13947293 eigenvalues EBANDS = -5200.65011601 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80636213 eV energy without entropy = -845.94583506 energy(sigma->0) = -845.85285311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1956899E-02 (-0.8107046E-04) number of electron 560.0000031 magnetization augmentation part 41.6856756 magnetization Broyden mixing: rms(total) = 0.78427E-02 rms(broyden)= 0.77934E-02 rms(prec ) = 0.10266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1771 3.8957 2.6388 2.2013 1.1906 1.1468 1.1468 0.9820 0.9820 0.6480 0.6480 0.5830 0.5830 0.4056 0.4056 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78150.38723392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14293833 PAW double counting = 82234.30093179 -81837.69417445 entropy T*S EENTRO = 0.13975427 eigenvalues EBANDS = -5197.45772547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80831903 eV energy without entropy = -845.94807330 energy(sigma->0) = -845.85490379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1181097E-02 (-0.2753597E-04) number of electron 560.0000031 magnetization augmentation part 41.6854361 magnetization Broyden mixing: rms(total) = 0.40054E-02 rms(broyden)= 0.39886E-02 rms(prec ) = 0.52506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 4.3967 2.7142 2.3900 1.3169 1.3169 1.0500 1.0500 0.9609 0.9609 0.6722 0.6722 0.5888 0.5888 0.4050 0.4050 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78152.32103249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14533042 PAW double counting = 82248.29623850 -81851.69084790 entropy T*S EENTRO = 0.13951417 eigenvalues EBANDS = -5195.52589323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80950013 eV energy without entropy = -845.94901430 energy(sigma->0) = -845.85600485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1437229E-02 (-0.1923095E-04) number of electron 560.0000031 magnetization augmentation part 41.6852092 magnetization Broyden mixing: rms(total) = 0.34998E-02 rms(broyden)= 0.34844E-02 rms(prec ) = 0.42973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 5.0641 2.7266 2.4261 1.5872 1.5872 1.0590 1.0590 0.8794 0.8794 0.8306 0.8306 0.5845 0.5845 0.6213 0.4051 0.4051 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78154.74719965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14938924 PAW double counting = 82259.39236009 -81862.78846475 entropy T*S EENTRO = 0.13968309 eigenvalues EBANDS = -5193.10389579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81093736 eV energy without entropy = -845.95062045 energy(sigma->0) = -845.85749839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.1034033E-02 (-0.1044194E-04) number of electron 560.0000031 magnetization augmentation part 41.6851388 magnetization Broyden mixing: rms(total) = 0.15927E-02 rms(broyden)= 0.15593E-02 rms(prec ) = 0.21409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 6.0753 2.9040 2.4915 1.6889 1.2667 1.2667 1.0355 1.0355 0.9502 0.9502 0.7513 0.7513 0.5837 0.5837 0.5774 0.4052 0.4052 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78156.39496404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15182481 PAW double counting = 82261.25369951 -81864.65074718 entropy T*S EENTRO = 0.13987950 eigenvalues EBANDS = -5191.45885439 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81197139 eV energy without entropy = -845.95185089 energy(sigma->0) = -845.85859789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2571 total energy-change (2. order) :-0.5365244E-03 (-0.4246710E-05) number of electron 560.0000031 magnetization augmentation part 41.6849671 magnetization Broyden mixing: rms(total) = 0.11593E-02 rms(broyden)= 0.11571E-02 rms(prec ) = 0.14009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 6.4857 2.7783 2.4943 1.7646 1.7646 1.2863 0.9424 0.9424 0.9884 0.9516 0.9516 0.7425 0.7425 0.5830 0.5830 0.5760 0.4052 0.4052 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78157.19113412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15224464 PAW double counting = 82263.61597411 -81867.01458594 entropy T*S EENTRO = 0.13977521 eigenvalues EBANDS = -5190.66197222 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81250792 eV energy without entropy = -845.95228312 energy(sigma->0) = -845.85909965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.2631177E-03 (-0.1996178E-05) number of electron 560.0000031 magnetization augmentation part 41.6850057 magnetization Broyden mixing: rms(total) = 0.93398E-03 rms(broyden)= 0.93243E-03 rms(prec ) = 0.10965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 6.8399 2.9007 2.4832 1.9615 1.9615 1.1878 1.0396 0.9066 0.9066 0.9433 0.9433 0.7949 0.7949 0.7716 0.5841 0.5841 0.5635 0.4052 0.4052 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78157.60427462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15294178 PAW double counting = 82260.99056659 -81864.38907062 entropy T*S EENTRO = 0.13982150 eigenvalues EBANDS = -5190.24994608 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81277103 eV energy without entropy = -845.95259254 energy(sigma->0) = -845.85937820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1403137E-03 (-0.7631557E-06) number of electron 560.0000031 magnetization augmentation part 41.6850133 magnetization Broyden mixing: rms(total) = 0.52605E-03 rms(broyden)= 0.52418E-03 rms(prec ) = 0.64162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 7.2604 3.2833 2.5487 2.4420 1.7510 1.2309 1.2309 1.0557 1.0557 1.0824 1.0824 0.8043 0.8043 0.7743 0.7743 0.5843 0.5843 0.5654 0.4052 0.4052 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78157.72813049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15259777 PAW double counting = 82260.12361522 -81863.52242086 entropy T*S EENTRO = 0.13976876 eigenvalues EBANDS = -5190.12553216 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81291135 eV energy without entropy = -845.95268011 energy(sigma->0) = -845.85950093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.9612760E-04 (-0.9491685E-06) number of electron 560.0000031 magnetization augmentation part 41.6850211 magnetization Broyden mixing: rms(total) = 0.40333E-03 rms(broyden)= 0.40278E-03 rms(prec ) = 0.46266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 7.7589 3.8335 2.7079 2.4003 2.0707 1.3025 1.3025 1.0353 1.0353 1.0237 1.0237 0.8102 0.8102 0.8512 0.8512 0.7621 0.5840 0.5840 0.4052 0.4052 0.5615 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78157.82548416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15264077 PAW double counting = 82259.74633328 -81863.14514264 entropy T*S EENTRO = 0.13968846 eigenvalues EBANDS = -5190.02823359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81300747 eV energy without entropy = -845.95269594 energy(sigma->0) = -845.85957030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2678890E-04 (-0.4793171E-06) number of electron 560.0000031 magnetization augmentation part 41.6850223 magnetization Broyden mixing: rms(total) = 0.30915E-03 rms(broyden)= 0.30869E-03 rms(prec ) = 0.33950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 7.9403 4.0992 2.7683 2.4556 2.0742 1.3941 1.3941 1.0622 1.0622 1.0316 1.0316 0.8246 0.8246 0.8533 0.8533 0.5840 0.5840 0.6964 0.6964 0.4052 0.4052 0.5623 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78157.83237440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15272231 PAW double counting = 82259.75511343 -81863.15392173 entropy T*S EENTRO = 0.13963712 eigenvalues EBANDS = -5190.02140141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81303426 eV energy without entropy = -845.95267139 energy(sigma->0) = -845.85957997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.6144735E-05 (-0.1729356E-06) number of electron 560.0000031 magnetization augmentation part 41.6850223 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46146.43001942 -Hartree energ DENC = -78157.82080808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15273207 PAW double counting = 82259.70121607 -81863.09999623 entropy T*S EENTRO = 0.13962095 eigenvalues EBANDS = -5190.03299561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81304041 eV energy without entropy = -845.95266136 energy(sigma->0) = 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57650.46736 57465.09734-68969.32324 -18.12399 359.37392 -106.75867 Hartree 67708.89342 67261.38698-56812.48168 28.88150 383.33727 -51.93607 E(xc) -2611.03695 -2609.52416 -2610.77003 0.76258 -0.17289 -0.41083 Local ************************117879.20035 11.13241 -757.65331 126.67303 n-local -802.77526 -796.29886 -782.41365 -10.57124 -3.56727 0.70817 augment 336.22492 331.47995 329.91137 -0.12418 1.36258 1.93471 Kinetic 10545.28587 10468.37985 10439.80892 -3.11010 20.28558 29.83257 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7970780 -24.8269643 -42.4707742 8.8469829 2.9658800 0.0429111 in kB -11.3777133 -17.8814134 -30.5892199 6.3719654 2.1361502 0.0309063 external PRESSURE = -19.9494489 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.481E+01 0.111E+02 0.734E+02 -.439E+01 -.103E+02 -.734E+02 -.443E+00 -.739E+00 0.121E-01 0.176E-03 -.119E-03 -.848E-03 0.235E+01 0.783E+01 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-.112E+03 -.877E+02 0.781E+02 0.426E-12 -.568E-13 -.568E-12 0.112E+03 0.878E+02 -.780E+02 0.675E-03 -.463E-02 -.230E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.020688 0.075171 -0.005810 3.61639 1.20186 7.19583 -0.073278 -0.050648 -0.004720 2.94836 0.85731 14.26595 0.008635 0.027893 -0.062161 0.95336 3.86737 3.50655 -0.034674 0.003423 0.087385 0.88511 3.71588 10.83686 -0.161273 0.408966 -0.732758 3.39957 3.60760 5.35624 0.011071 0.011617 0.047390 3.34604 3.38025 12.56256 -0.011847 -0.088117 0.029548 1.23036 6.14443 8.94875 -0.074632 -0.158323 0.114141 3.67381 6.07690 7.18436 -0.012462 0.007273 0.110782 3.23876 5.74972 14.46487 -0.129211 0.149826 -0.075891 1.08088 8.72505 3.43409 0.002235 -0.007843 0.088047 0.83505 8.52989 10.86021 0.402626 -0.191537 -0.050553 3.47900 8.48857 5.35309 -0.000607 -0.051344 0.077637 3.35279 8.17460 12.63325 -0.005646 -0.062176 -0.012697 6.06295 1.68164 9.06016 0.067781 -0.079467 -0.260445 8.44711 0.95776 7.22042 0.089869 -0.007125 -0.049677 7.91160 1.20221 14.45963 -0.098806 0.011326 0.061650 5.78885 3.58967 3.47989 0.011134 0.011110 0.061543 5.82152 4.13223 10.79981 -0.225324 0.876085 -0.306010 8.22723 3.38064 5.37634 0.033546 0.020223 0.086296 8.14499 3.44529 12.55755 0.038778 -0.007167 -0.028686 6.13485 6.60862 9.02305 -0.030815 -0.079991 0.067418 8.50944 5.88563 7.14719 0.044753 0.034356 0.078290 7.94260 6.40214 15.26886 -0.075204 0.014363 0.108778 5.86005 8.46696 3.45793 0.007219 0.019925 0.084528 5.72428 9.00627 10.85230 0.359129 -0.674448 0.498979 8.32562 8.27961 5.30484 0.009129 -0.020068 0.100490 8.17310 8.34444 12.76625 0.009544 -0.029481 0.022789 9.39743 3.77271 15.24607 0.026190 0.080769 0.011424 5.25458 2.16479 15.23424 0.035737 -0.019848 -0.000276 5.52769 5.02095 16.55670 -0.259933 0.076341 -0.218442 0.67119 0.16173 2.42132 -0.005709 -0.013979 -0.035813 0.76780 0.29346 10.27278 -0.107287 -0.023052 -0.002496 2.91128 2.35946 6.28834 0.000947 0.031076 -0.009446 2.94050 1.81949 12.94088 -0.032814 0.022229 -0.152810 1.47831 2.63152 2.52086 0.013777 0.004266 -0.044134 1.49556 2.70844 9.72226 -0.030472 -0.131566 -0.038001 4.04844 4.78404 6.27610 0.015457 -0.105389 -0.057652 3.47988 4.24496 13.93257 -0.063528 0.139411 0.062805 4.50654 3.02370 4.31286 0.056153 -0.024824 -0.041222 4.34341 3.66693 11.26079 -0.439389 -0.666796 1.116323 2.14386 4.25717 4.55451 -0.071042 0.019364 -0.046890 1.90997 3.96393 12.03185 0.000682 -0.036448 0.053133 2.57870 0.69806 8.34730 0.036199 -0.002387 -0.020267 1.46987 0.69875 14.92274 -0.157106 0.005315 0.087217 0.11021 1.42344 7.87481 -0.028329 0.020949 -0.017885 8.73056 2.25391 15.42867 0.046920 0.011130 0.038783 0.46855 5.08377 2.57039 0.013605 -0.003259 -0.020842 0.66453 5.14960 10.10374 -0.271145 0.133649 -0.382123 2.97805 7.24526 6.28421 -0.020014 0.083046 -0.063006 3.71978 6.71509 13.22402 -0.006474 -0.132979 0.024195 1.58928 7.44464 2.49881 0.009862 -0.013724 -0.037642 1.37728 7.59736 9.65529 -0.049002 0.116379 0.040577 4.08337 9.68223 6.28579 0.018524 -0.054712 -0.030479 3.65198 9.20497 13.85628 0.056095 -0.114383 -0.063740 4.61780 7.90053 4.34818 0.052186 0.007963 -0.036554 4.25961 8.49336 11.33067 0.241473 0.064207 -0.170003 2.24916 9.12422 4.50229 -0.064597 0.024772 -0.046773 1.80303 8.40717 12.17133 0.005267 -0.017598 0.033596 2.67365 5.63953 8.39714 0.047729 0.019662 -0.059626 0.25361 6.27231 7.66067 -0.002462 0.047195 -0.063524 8.98513 5.23995 15.91491 -0.036738 0.108846 0.022565 5.41072 9.63904 2.44869 0.023287 -0.016037 -0.030630 5.58200 0.79556 10.34351 0.071168 -0.054221 0.272921 7.93904 1.91280 6.00913 -0.028656 0.055325 -0.016392 7.63642 1.95718 13.02964 -0.008813 0.087074 -0.020387 6.31234 2.32119 2.53686 -0.011024 -0.006608 -0.034086 6.39338 3.17739 9.61049 0.064434 -0.045462 0.217875 8.53974 4.34863 6.64330 -0.021281 -0.110334 -0.087020 8.97306 4.18155 13.72596 -0.011146 -0.014073 -0.033796 9.47558 3.22251 4.35528 0.089961 -0.019748 -0.076041 9.19630 3.19497 11.41241 1.119464 -0.320369 -1.738625 6.95325 3.96298 4.55802 -0.068784 0.017390 -0.048707 6.85783 4.25247 12.05038 -0.002738 0.021991 0.036413 7.36775 0.96360 8.43014 -0.113951 0.030725 0.089102 6.49241 1.02834 15.28244 -0.102458 0.054569 -0.013980 4.92637 1.82554 7.91693 0.057044 0.019217 0.074942 3.82561 1.44393 15.51885 0.029625 0.061989 -0.010076 5.37401 4.77851 2.47698 0.012206 0.009725 -0.046658 5.70209 5.65574 10.26315 -0.208768 0.026346 -0.301367 8.02405 6.79255 5.89061 -0.025592 0.077809 -0.063434 8.13351 6.99964 13.72485 0.031531 0.025730 0.107238 6.35244 7.18407 2.51896 0.015499 0.002676 -0.035053 6.29235 8.10836 9.62738 -0.018239 0.133395 -0.032567 8.64195 9.21814 6.59683 -0.000497 -0.060712 -0.047812 8.61128 9.54214 13.92294 -0.018127 -0.063874 0.007052 9.57290 8.14634 4.28435 0.097619 -0.007603 -0.073117 9.10077 8.08767 11.38626 -0.791203 0.388416 1.827293 7.05564 8.87635 4.48975 -0.086296 0.047587 -0.073096 6.73267 8.83764 12.16322 -0.008727 0.019035 0.035846 7.53745 6.07474 8.42896 -0.030247 -0.008669 -0.001239 6.48598 5.69137 15.35822 0.199382 -0.040957 0.045867 5.04257 6.65376 7.83014 -0.015746 0.021087 -0.063249 4.11631 5.78983 15.84364 0.271203 0.074614 0.068345 5.35049 3.41202 16.24422 0.145823 -0.068495 0.079349 5.26955 2.63600 13.64712 -0.011326 -0.105022 0.057808 8.09642 7.60556 16.38719 0.031852 -0.074227 -0.116187 1.17675 3.56983 15.76672 0.030275 0.015732 0.008511 1.73094 6.31113 14.77035 0.113637 0.077296 -0.099239 6.50603 4.94791 17.92653 0.313516 0.170803 -0.094918 4.33496 5.74467 18.07081 -0.862904 0.048949 -0.947411 0.97890 1.10553 2.51757 -0.001078 -0.006221 0.006040 1.91994 2.91559 1.70414 0.005711 -0.011008 0.020880 0.90863 5.97807 2.57133 -0.003378 -0.012857 0.011430 2.02044 7.69333 1.66475 -0.000738 -0.010448 0.038383 5.74587 0.83143 2.53578 0.000650 -0.016800 -0.011715 6.68857 2.58671 1.68167 -0.000163 -0.004843 0.025568 5.74850 5.70069 2.54215 0.004830 -0.011546 0.008176 6.74205 7.43679 1.66582 0.007479 -0.014569 0.033889 5.98588 2.20854 13.12587 -0.003810 -0.010577 -0.021989 0.78705 0.14367 14.50095 -0.065996 -0.037105 -0.026280 7.49411 8.36179 16.28024 0.065710 0.017806 0.004250 1.44594 2.62870 15.79884 0.015415 -0.005762 -0.009727 1.17231 5.97375 15.49066 0.149060 -0.104087 0.125475 7.44207 5.16925 17.83795 0.367275 -0.024750 -0.203101 4.84339 6.15547 18.78519 0.230960 0.256527 0.014276 4.00085 6.34071 17.28757 -0.214673 -0.294272 1.193719 ----------------------------------------------------------------------------------- total drift: 0.094823 0.068487 0.053963 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.8130404085 eV energy without entropy= -845.9526613596 energy(sigma->0) = -845.85958073 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.633 0.994 0.511 2.138 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.607 0.934 0.480 2.022 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.975 0.500 2.099 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.115 13 0.619 0.974 0.508 2.102 14 0.623 0.987 0.518 2.129 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.557 2.226 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.936 0.459 2.014 25 0.629 0.982 0.501 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.980 0.518 2.116 28 0.600 0.892 0.432 1.923 29 0.624 0.961 0.478 2.063 30 0.624 0.969 0.490 2.083 31 0.592 0.875 0.430 1.897 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.237 2.976 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.236 3.009 0.006 4.251 40 1.235 2.990 0.006 4.230 41 1.234 2.981 0.005 4.220 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.250 44 1.235 2.992 0.006 4.232 45 1.239 2.974 0.010 4.223 46 1.230 3.006 0.005 4.241 47 1.237 2.964 0.006 4.206 48 1.238 2.973 0.009 4.220 49 1.232 2.999 0.005 4.237 50 1.234 2.988 0.006 4.229 51 1.235 2.989 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.240 2.948 0.006 4.195 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 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 1.240 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.244 2.973 0.008 4.224 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.236 82 1.229 2.966 0.004 4.200 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.947 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.957 0.006 4.201 89 1.233 2.994 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.240 2.974 0.006 4.220 93 1.230 3.008 0.005 4.243 94 1.237 2.971 0.005 4.213 95 1.229 2.998 0.005 4.231 96 1.246 2.979 0.010 4.236 97 1.245 2.949 0.011 4.204 98 1.246 2.958 0.011 4.214 99 1.240 2.966 0.010 4.216 100 1.249 2.947 0.011 4.206 101 1.250 2.947 0.013 4.211 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.139 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 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.155 0.006 0.000 0.162 116 0.154 0.006 0.000 0.160 117 0.129 0.005 0.000 0.135 -------------------------------------------------- tot 108.08 239.24 16.08 363.40 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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): 1079.856 User time (sec): 876.186 System time (sec): 203.669 Elapsed time (sec): 1080.172 Maximum memory used (kb): 946724. Average memory used (kb): N/A Minor page faults: 345089 Major page faults: 0 Voluntary context switches: 24033