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 11:36:32 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 0.302 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 0.333 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 0.124 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 1.63 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 1.67 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 1.70 94 1.76 101 2.03 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 0.186 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- 12 1.63 14 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 1.67 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 0.392 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 0.883 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 1.63 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.422 0.595 0.676- 10 1.63 31 1.76 95 0.549 0.350 0.694- 30 1.61 31 1.65 96 0.541 0.271 0.582- 110 0.98 30 1.66 97 0.831 0.781 0.700- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.178 0.648 0.631- 114 0.97 10 1.64 100 0.668 0.509 0.765- 115 0.97 31 1.70 101 0.445 0.586 0.771- 116 0.96 117 1.03 31 2.03 102 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 0.121 0.613 0.661- 99 0.97 115 0.765 0.531 0.761- 100 0.97 116 0.496 0.633 0.800- 101 0.96 117 0.411 0.651 0.739- 101 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) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.302317680 0.087839340 0.608924000 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343399520 0.346870950 0.536056970 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.332571640 0.589912330 0.617340600 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344191440 0.838790720 0.539250950 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811907580 0.123583760 0.617231790 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835946680 0.353663030 0.535979140 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815144970 0.657192210 0.651832720 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838749480 0.856490170 0.544873720 0.964420350 0.387211710 0.650713560 0.538949830 0.222266830 0.650183690 0.566563560 0.515295860 0.706696770 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301586910 0.186419690 0.552270670 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356814740 0.435536260 0.594569660 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195966790 0.406774340 0.513553900 0.264636230 0.071637870 0.356300840 0.150647560 0.071731530 0.637014640 0.011309780 0.146078830 0.336132900 0.895989810 0.231280520 0.658620310 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.382005550 0.689067690 0.564455120 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374923450 0.944630110 0.591434610 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.185031130 0.862564780 0.519536360 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922125970 0.537754240 0.679437760 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783567860 0.200975420 0.556180480 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920917370 0.429066510 0.585870430 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703763630 0.436449560 0.514361870 0.756106810 0.098888730 0.359836870 0.666212530 0.105962090 0.652446560 0.505562790 0.187344010 0.337930610 0.392415060 0.148226670 0.662459930 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834814700 0.718431960 0.585864870 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.883328180 0.979242430 0.594406650 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690828650 0.906950770 0.519172650 0.773522520 0.623413830 0.359786520 0.665563360 0.583940400 0.655714890 0.517488120 0.682834440 0.334225970 0.422026320 0.594853320 0.676189810 0.549057720 0.350073370 0.693504740 0.540699140 0.270625600 0.582417470 0.831244770 0.780831580 0.699557880 0.120678760 0.366420040 0.672997240 0.178014180 0.647993900 0.630700430 0.668414370 0.508523940 0.765457380 0.445124520 0.586273370 0.770831830 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 0.614276830 0.226501770 0.560265460 0.080727060 0.014746970 0.618946790 0.769222950 0.858205560 0.694917970 0.148362850 0.269875480 0.674336990 0.120842200 0.612843970 0.661333860 0.764704640 0.530741250 0.760908330 0.495660650 0.633282440 0.800356920 0.410676420 0.650982980 0.739364450 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 0.30231768 0.08783934 0.60892400 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34339952 0.34687095 0.53605697 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33257164 0.58991233 0.61734060 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34419144 0.83879072 0.53925095 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81190758 0.12358376 0.61723179 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83594668 0.35366303 0.53597914 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81514497 0.65719221 0.65183272 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83874948 0.85649017 0.54487372 0.96442035 0.38721171 0.65071356 0.53894983 0.22226683 0.65018369 0.56656356 0.51529586 0.70669677 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30158691 0.18641969 0.55227067 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35681474 0.43553626 0.59456966 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19596679 0.40677434 0.51355390 0.26463623 0.07163787 0.35630084 0.15064756 0.07173153 0.63701464 0.01130978 0.14607883 0.33613290 0.89598981 0.23128052 0.65862031 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38200555 0.68906769 0.56445512 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37492345 0.94463011 0.59143461 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18503113 0.86256478 0.51953636 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92212597 0.53775424 0.67943776 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78356786 0.20097542 0.55618048 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92091737 0.42906651 0.58587043 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70376363 0.43644956 0.51436187 0.75610681 0.09888873 0.35983687 0.66621253 0.10596209 0.65244656 0.50556279 0.18734401 0.33793061 0.39241506 0.14822667 0.66245993 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83481470 0.71843196 0.58586487 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88332818 0.97924243 0.59440665 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69082865 0.90695077 0.51917265 0.77352252 0.62341383 0.35978652 0.66556336 0.58394040 0.65571489 0.51748812 0.68283444 0.33422597 0.42202632 0.59485332 0.67618981 0.54905772 0.35007337 0.69350474 0.54069914 0.27062560 0.58241747 0.83124477 0.78083158 0.69955788 0.12067876 0.36642004 0.67299724 0.17801418 0.64799390 0.63070043 0.66841437 0.50852394 0.76545738 0.44512452 0.58627337 0.77083183 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 0.61427683 0.22650177 0.56026546 0.08072706 0.01474697 0.61894679 0.76922295 0.85820556 0.69491797 0.14836285 0.26987548 0.67433699 0.12084220 0.61284397 0.66133386 0.76470464 0.53074125 0.76090833 0.49566065 0.63328244 0.80035692 0.41067642 0.65098298 0.73936445 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94588022 0.85593464 14.26567662 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34619481 3.38002154 12.55857115 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.24068448 5.74829452 14.46285803 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35391153 8.17344519 12.63339870 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91148727 1.20423970 14.46030886 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14573195 3.44620574 12.55674778 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94303343 6.40389120 15.27092838 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17304333 8.34591429 12.76512715 9.39762050 3.77311481 15.24470906 5.25169961 2.16583912 15.23229543 5.52077663 5.02120775 16.55626578 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.93875936 1.81653311 12.93842053 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47691701 4.24400469 13.92938773 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90956311 3.96373934 12.03137643 2.57870011 0.69806233 8.34730206 1.46795803 0.69897498 14.92377514 0.11020612 1.42343886 7.87481402 8.73081143 2.25367140 15.42994586 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.72238432 6.71449607 13.22387393 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65337407 9.20477807 13.85594078 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80300254 8.40510724 12.17153159 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98549053 5.24004940 15.91765042 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63533597 1.95836880 13.03001831 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97371355 4.18096137 13.72558496 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85769802 4.25290418 12.05030529 7.36774671 0.96360343 8.43014304 6.49178808 1.03252851 15.28530922 4.92636561 1.82553998 7.91693019 3.82381792 1.44436811 15.51989925 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13470158 7.00063092 13.72545470 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.60743245 9.54205160 13.92556879 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73165543 8.83761853 12.16301071 7.53745096 6.07474385 8.42896346 6.48546236 5.69010212 15.36187861 5.04256984 6.65375729 7.83013907 4.11235951 5.79644110 15.84155849 5.35019412 3.41122694 16.24720713 5.26874544 2.63706245 13.64469011 8.09991504 7.60867278 16.38901815 1.17593245 3.57051412 15.76676398 1.73462713 6.31425992 14.77584785 6.51324351 4.95522000 17.93289055 4.33743576 5.71283532 18.05880145 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 5.98571000 2.20710573 13.12571991 0.78663031 0.14369919 14.50048733 7.49555458 8.36262960 16.28031583 1.44569509 2.62975304 15.79815121 1.17752507 5.97174775 15.49351805 7.45152672 5.17171258 17.82631686 4.82987599 6.17090675 18.75050581 4.00176245 6.34338647 17.32159374 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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 1363 (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 : 2901 total energy-change (2. order) : 0.4228524E+04 (-0.2387650E+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 = 46140.11063723 -Hartree energ DENC = -76246.61313190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38120547 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01236104 eigenvalues EBANDS = -1938.42683312 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.52415512 eV energy without entropy = 4228.51179408 energy(sigma->0) = 4228.52003477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4656576E+04 (-0.4561134E+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 = 46140.11063723 -Hartree energ DENC = -76246.61313190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38120547 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01941720 eigenvalues EBANDS = -6595.00965537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.05161098 eV energy without entropy = -428.07102817 energy(sigma->0) = -428.05808337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141238E+03 (-0.5118437E+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 = 46140.11063723 -Hartree energ DENC = -76246.61313190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38120547 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01479014 eigenvalues EBANDS = -7109.12884916 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.17543182 eV energy without entropy = -942.19022196 energy(sigma->0) = -942.18036186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1233040E+02 (-0.1228315E+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 = 46140.11063723 -Hartree energ DENC = -76246.61313190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38120547 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01448426 eigenvalues EBANDS = -7121.45894149 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.50583003 eV energy without entropy = -954.52031429 energy(sigma->0) = -954.51065811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4058591E+00 (-0.4053037E+00) number of electron 560.0000048 magnetization augmentation part 51.8939279 magnetization Broyden mixing: rms(total) = 0.81133E+01 rms(broyden)= 0.81077E+01 rms(prec ) = 0.84254E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -76246.61313190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.38120547 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01439022 eigenvalues EBANDS = -7121.86470652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.91168910 eV energy without entropy = -954.92607932 energy(sigma->0) = -954.91648584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080414E+03 (-0.4698451E+02) number of electron 560.0000039 magnetization augmentation part 42.2594517 magnetization Broyden mixing: rms(total) = 0.37481E+01 rms(broyden)= 0.37458E+01 rms(prec ) = 0.37813E+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 = 46140.11063723 -Hartree energ DENC = -77561.92946520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.14261981 PAW double counting = 45840.96746979 -45444.30510638 entropy T*S EENTRO = 0.01246214 eigenvalues EBANDS = -5758.58603055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87024217 eV energy without entropy = -846.88270431 energy(sigma->0) = -846.87439622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4977394E+00 (-0.1458682E+01) number of electron 560.0000038 magnetization augmentation part 41.5695191 magnetization Broyden mixing: rms(total) = 0.14562E+01 rms(broyden)= 0.14560E+01 rms(prec ) = 0.14851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.2769 1.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -77781.47503806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.28034277 PAW double counting = 65384.51337417 -64987.52881507 entropy T*S EENTRO = 0.01293265 eigenvalues EBANDS = -5550.00310746 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37250278 eV energy without entropy = -846.38543543 energy(sigma->0) = -846.37681366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3798117E+00 (-0.9845197E-01) number of electron 560.0000039 magnetization augmentation part 41.7861615 magnetization Broyden mixing: rms(total) = 0.59597E+00 rms(broyden)= 0.59595E+00 rms(prec ) = 0.61465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 1.0847 1.0847 2.5033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -77889.27445349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.19786219 PAW double counting = 75281.72327013 -74884.77799328 entropy T*S EENTRO = 0.02280647 eigenvalues EBANDS = -5445.71199129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99269107 eV energy without entropy = -846.01549753 energy(sigma->0) = -846.00029322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9866047E-01 (-0.4394886E-01) number of electron 560.0000040 magnetization augmentation part 41.7099943 magnetization Broyden mixing: rms(total) = 0.93313E-01 rms(broyden)= 0.93196E-01 rms(prec ) = 0.10904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.5112 1.3153 1.0276 1.0276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78030.09529015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14342813 PAW double counting = 83150.96734945 -82754.58251071 entropy T*S EENTRO = 0.05564098 eigenvalues EBANDS = -5310.21045652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89403060 eV energy without entropy = -845.94967158 energy(sigma->0) = -845.91257759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.8745447E-02 (-0.9377178E-02) number of electron 560.0000037 magnetization augmentation part 41.6705479 magnetization Broyden mixing: rms(total) = 0.98410E-01 rms(broyden)= 0.98035E-01 rms(prec ) = 0.11145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 2.5174 1.5183 1.0325 1.0325 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78058.70298091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63225971 PAW double counting = 82727.85917056 -82331.43775223 entropy T*S EENTRO = 0.07261786 eigenvalues EBANDS = -5282.13640836 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.88528515 eV energy without entropy = -845.95790301 energy(sigma->0) = -845.90949111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.1027168E-01 (-0.2778462E-02) number of electron 560.0000039 magnetization augmentation part 41.6763267 magnetization Broyden mixing: rms(total) = 0.80593E-01 rms(broyden)= 0.79832E-01 rms(prec ) = 0.97977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 2.5342 1.7070 1.0357 1.0357 0.4351 0.3109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78066.68830666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74046411 PAW double counting = 82569.56862069 -82173.09998376 entropy T*S EENTRO = 0.08144242 eigenvalues EBANDS = -5274.30505849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87501347 eV energy without entropy = -845.95645589 energy(sigma->0) = -845.90216094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.1359902E-01 (-0.1142341E-02) number of electron 560.0000038 magnetization augmentation part 41.6760746 magnetization Broyden mixing: rms(total) = 0.68652E-01 rms(broyden)= 0.68023E-01 rms(prec ) = 0.87045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 2.5358 1.7513 1.0337 1.0337 0.4744 0.4744 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78075.74180498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82020400 PAW double counting = 82469.63103471 -82073.12810052 entropy T*S EENTRO = 0.10903274 eigenvalues EBANDS = -5265.37958862 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.86141445 eV energy without entropy = -845.97044719 energy(sigma->0) = -845.89775870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.5586540E-02 (-0.3650038E-03) number of electron 560.0000038 magnetization augmentation part 41.6769821 magnetization Broyden mixing: rms(total) = 0.61083E-01 rms(broyden)= 0.61060E-01 rms(prec ) = 0.78771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0305 2.5389 1.7824 1.0385 1.0385 0.6381 0.6381 0.3396 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78077.33375138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83050964 PAW double counting = 82447.07147032 -82050.56018715 entropy T*S EENTRO = 0.11469066 eigenvalues EBANDS = -5263.80636822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85582791 eV energy without entropy = -845.97051857 energy(sigma->0) = -845.89405813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4335 total energy-change (2. order) : 0.9631248E-02 (-0.1219581E-02) number of electron 560.0000038 magnetization augmentation part 41.6785768 magnetization Broyden mixing: rms(total) = 0.45650E-01 rms(broyden)= 0.45541E-01 rms(prec ) = 0.56318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0170 2.5695 1.8345 1.0203 1.0203 0.6866 0.6866 0.5988 0.5321 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78082.37975939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86667352 PAW double counting = 82414.84982951 -82018.32213256 entropy T*S EENTRO = 0.12018264 eigenvalues EBANDS = -5258.80879859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84619666 eV energy without entropy = -845.96637930 energy(sigma->0) = -845.88625754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.5376539E-02 (-0.7368292E-03) number of electron 560.0000038 magnetization augmentation part 41.6823820 magnetization Broyden mixing: rms(total) = 0.37801E-01 rms(broyden)= 0.37646E-01 rms(prec ) = 0.47237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0598 2.5639 2.0461 1.0462 1.0462 0.9622 0.9622 0.6894 0.6894 0.3841 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78094.87802650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94387333 PAW double counting = 82334.30159377 -81937.73192452 entropy T*S EENTRO = 0.12398548 eigenvalues EBANDS = -5246.42812991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84082012 eV energy without entropy = -845.96480561 energy(sigma->0) = -845.88214862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.1739917E-02 (-0.1643807E-02) number of electron 560.0000039 magnetization augmentation part 41.6842291 magnetization Broyden mixing: rms(total) = 0.30349E-01 rms(broyden)= 0.30261E-01 rms(prec ) = 0.37950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 2.5898 2.3057 0.7608 0.7608 1.0765 1.0765 0.9724 0.6440 0.6440 0.4032 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78106.92481139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00335299 PAW double counting = 82226.89536350 -81830.29497326 entropy T*S EENTRO = 0.12746483 eigenvalues EBANDS = -5234.47328509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.83908021 eV energy without entropy = -845.96654503 energy(sigma->0) = -845.88156848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) :-0.5796617E-04 (-0.6565479E-03) number of electron 560.0000038 magnetization augmentation part 41.6831102 magnetization Broyden mixing: rms(total) = 0.25714E-01 rms(broyden)= 0.25549E-01 rms(prec ) = 0.34653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 2.6494 2.4895 1.0658 1.0658 1.0027 1.0027 0.6935 0.6935 0.6074 0.6074 0.3927 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78115.01584999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04554055 PAW double counting = 82173.50914495 -81776.89319320 entropy T*S EENTRO = 0.12959365 eigenvalues EBANDS = -5226.44218234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.83913817 eV energy without entropy = -845.96873182 energy(sigma->0) = -845.88233605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.7313279E-03 (-0.4994940E-03) number of electron 560.0000038 magnetization augmentation part 41.6833368 magnetization Broyden mixing: rms(total) = 0.15533E-01 rms(broyden)= 0.15382E-01 rms(prec ) = 0.21032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 2.7405 2.5620 1.3799 1.3799 1.0736 1.0736 0.6689 0.6689 0.7186 0.5544 0.5544 0.3957 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78121.42565149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07724653 PAW double counting = 82163.65021478 -81767.02572331 entropy T*S EENTRO = 0.13241367 eigenvalues EBANDS = -5220.07471524 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.83840684 eV energy without entropy = -845.97082052 energy(sigma->0) = -845.88254473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.2145964E-02 (-0.3310694E-03) number of electron 560.0000038 magnetization augmentation part 41.6810049 magnetization Broyden mixing: rms(total) = 0.16652E-01 rms(broyden)= 0.16532E-01 rms(prec ) = 0.23492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 3.2769 2.5942 2.1192 1.0365 1.0365 0.9970 0.9970 0.6920 0.6920 0.7154 0.5372 0.5372 0.4014 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78130.84204465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11636402 PAW double counting = 82164.63967418 -81768.00965587 entropy T*S EENTRO = 0.13359699 eigenvalues EBANDS = -5210.70629570 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84055281 eV energy without entropy = -845.97414980 energy(sigma->0) = -845.88508514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) :-0.3721455E-02 (-0.3691994E-03) number of electron 560.0000039 magnetization augmentation part 41.6824883 magnetization Broyden mixing: rms(total) = 0.14292E-01 rms(broyden)= 0.14069E-01 rms(prec ) = 0.18422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 3.4455 2.6343 2.2286 0.6889 0.6889 1.0173 1.0173 1.0405 1.0405 0.9148 0.5638 0.5638 0.2077 0.4011 0.4701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78141.76636809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13743211 PAW double counting = 82200.55336989 -81803.91754567 entropy T*S EENTRO = 0.13725608 eigenvalues EBANDS = -5199.81622681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84427426 eV energy without entropy = -845.98153034 energy(sigma->0) = -845.89002629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1155981E-02 (-0.2078526E-03) number of electron 560.0000038 magnetization augmentation part 41.6818227 magnetization Broyden mixing: rms(total) = 0.92791E-02 rms(broyden)= 0.92630E-02 rms(prec ) = 0.11586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1062 3.5417 2.6482 2.3508 1.0556 1.0556 0.6885 0.6885 1.0304 1.0304 0.9495 0.5736 0.5736 0.2077 0.4514 0.4514 0.4020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78143.98078164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14077564 PAW double counting = 82203.30901883 -81806.67552757 entropy T*S EENTRO = 0.13725296 eigenvalues EBANDS = -5197.60397668 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84543024 eV energy without entropy = -845.98268320 energy(sigma->0) = -845.89118123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1135311E-02 (-0.3470242E-04) number of electron 560.0000038 magnetization augmentation part 41.6821153 magnetization Broyden mixing: rms(total) = 0.65765E-02 rms(broyden)= 0.65705E-02 rms(prec ) = 0.86011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 4.1028 2.6747 2.3616 0.6882 0.6882 1.0835 1.0835 0.9919 0.9919 0.9188 0.8297 0.8297 0.2077 0.6095 0.4022 0.5252 0.5252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78145.81235639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14057216 PAW double counting = 82216.58042684 -81819.94755390 entropy T*S EENTRO = 0.13737685 eigenvalues EBANDS = -5195.77283933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84656555 eV energy without entropy = -845.98394241 energy(sigma->0) = -845.89235784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2958 total energy-change (2. order) :-0.1503885E-02 (-0.1621035E-04) number of electron 560.0000038 magnetization augmentation part 41.6817126 magnetization Broyden mixing: rms(total) = 0.46342E-02 rms(broyden)= 0.46236E-02 rms(prec ) = 0.64830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 5.0660 2.7084 2.4147 1.4760 0.6887 0.6887 1.1217 1.1217 0.9843 0.9843 0.9190 0.9190 0.6279 0.6279 0.2077 0.5014 0.5014 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78148.51295146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14593359 PAW double counting = 82226.17773990 -81829.54547085 entropy T*S EENTRO = 0.13772308 eigenvalues EBANDS = -5193.07885192 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84806944 eV energy without entropy = -845.98579252 energy(sigma->0) = -845.89397713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.1390382E-02 (-0.1126833E-04) number of electron 560.0000038 magnetization augmentation part 41.6815771 magnetization Broyden mixing: rms(total) = 0.29964E-02 rms(broyden)= 0.29843E-02 rms(prec ) = 0.40099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 5.5603 2.5792 2.4726 1.9247 1.1486 1.1486 0.6884 0.6884 1.0860 1.0860 1.0038 0.7635 0.7635 0.5915 0.5915 0.2077 0.4824 0.4824 0.4018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78150.82305060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14840685 PAW double counting = 82234.66074139 -81838.03001127 entropy T*S EENTRO = 0.13783856 eigenvalues EBANDS = -5190.77119297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84945982 eV energy without entropy = -845.98729838 energy(sigma->0) = -845.89540601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5482211E-03 (-0.1554900E-04) number of electron 560.0000038 magnetization augmentation part 41.6814546 magnetization Broyden mixing: rms(total) = 0.42349E-02 rms(broyden)= 0.41807E-02 rms(prec ) = 0.53641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 5.9976 2.6899 2.3137 2.1428 1.4362 1.0706 1.0706 1.1260 1.1260 0.6885 0.6885 0.9229 0.6781 0.6781 0.2077 0.6078 0.6078 0.4023 0.4962 0.4962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78151.83538868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15097253 PAW double counting = 82234.22433599 -81837.59415201 entropy T*S EENTRO = 0.13772351 eigenvalues EBANDS = -5189.76130760 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85000804 eV energy without entropy = -845.98773155 energy(sigma->0) = -845.89591588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) :-0.4015961E-03 (-0.1306897E-04) number of electron 560.0000038 magnetization augmentation part 41.6813792 magnetization Broyden mixing: rms(total) = 0.14764E-02 rms(broyden)= 0.14291E-02 rms(prec ) = 0.18029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 6.7249 2.8120 2.4331 2.4331 1.3571 1.3571 1.0963 1.0963 0.6885 0.6885 1.0434 1.0434 0.7911 0.7064 0.7064 0.2077 0.5955 0.5955 0.4023 0.5104 0.5053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78152.54257195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15240301 PAW double counting = 82233.45343474 -81836.82480427 entropy T*S EENTRO = 0.13801108 eigenvalues EBANDS = -5189.05469047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85040964 eV energy without entropy = -845.98842072 energy(sigma->0) = -845.89641333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.2246049E-03 (-0.3492063E-05) number of electron 560.0000038 magnetization augmentation part 41.6813615 magnetization Broyden mixing: rms(total) = 0.12088E-02 rms(broyden)= 0.12061E-02 rms(prec ) = 0.14649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 6.8207 2.7489 2.4217 2.4217 1.4486 1.4486 0.6885 0.6885 1.0194 1.0194 1.0778 1.0778 0.9568 0.7042 0.7042 0.2077 0.6109 0.6109 0.4023 0.5318 0.5318 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78152.81555351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15125275 PAW double counting = 82232.05016856 -81835.42186691 entropy T*S EENTRO = 0.13798444 eigenvalues EBANDS = -5188.78042779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85063424 eV energy without entropy = -845.98861869 energy(sigma->0) = -845.89662906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.4536982E-04 (-0.6424283E-06) number of electron 560.0000038 magnetization augmentation part 41.6813673 magnetization Broyden mixing: rms(total) = 0.70213E-03 rms(broyden)= 0.69271E-03 rms(prec ) = 0.81900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 7.1540 2.9462 2.4737 2.1554 2.1554 1.3601 1.3601 1.0455 1.0455 0.6885 0.6885 1.1201 1.0392 0.8527 0.8527 0.6832 0.6832 0.2077 0.5925 0.5925 0.4023 0.5013 0.5013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78152.88020033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15127667 PAW double counting = 82231.47414592 -81834.84570227 entropy T*S EENTRO = 0.13792411 eigenvalues EBANDS = -5188.71593194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85067961 eV energy without entropy = -845.98860373 energy(sigma->0) = -845.89665432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.6944175E-04 (-0.1069104E-05) number of electron 560.0000038 magnetization augmentation part 41.6813954 magnetization Broyden mixing: rms(total) = 0.39058E-03 rms(broyden)= 0.38874E-03 rms(prec ) = 0.44860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 7.5307 3.3431 2.5427 2.3355 2.3355 1.3825 1.3825 0.6885 0.6885 1.0238 1.0238 1.0331 1.0331 0.9374 0.8396 0.8396 0.6817 0.6817 0.2077 0.5899 0.5899 0.4023 0.5008 0.5008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78152.90280297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15093253 PAW double counting = 82232.10975179 -81835.48125858 entropy T*S EENTRO = 0.13784633 eigenvalues EBANDS = -5188.69302638 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85074906 eV energy without entropy = -845.98859538 energy(sigma->0) = -845.89669783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2167308E-04 (-0.4216113E-06) number of electron 560.0000038 magnetization augmentation part 41.6813732 magnetization Broyden mixing: rms(total) = 0.42898E-03 rms(broyden)= 0.42858E-03 rms(prec ) = 0.49121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 7.7619 3.6687 2.5800 2.5800 2.5407 1.3435 1.3435 1.0774 1.0774 0.6885 0.6885 1.0547 1.0547 0.9612 0.9612 0.8053 0.8053 0.6849 0.6849 0.2077 0.5878 0.5878 0.4023 0.5006 0.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78152.93187771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15106349 PAW double counting = 82232.81692650 -81836.18852253 entropy T*S EENTRO = 0.13781936 eigenvalues EBANDS = -5188.66398806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85077073 eV energy without entropy = -845.98859009 energy(sigma->0) = -845.89671052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1270616E-04 (-0.1355047E-06) number of electron 560.0000038 magnetization augmentation part 41.6813610 magnetization Broyden mixing: rms(total) = 0.15896E-03 rms(broyden)= 0.15768E-03 rms(prec ) = 0.18478E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 7.8870 3.9955 2.5817 2.4560 2.4560 1.6142 1.6142 0.6885 0.6885 1.0441 1.0441 1.2082 1.0645 1.0645 0.9979 0.9104 0.8049 0.8049 0.6818 0.6818 0.2077 0.5887 0.5887 0.4023 0.5008 0.5008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78152.94138870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15128648 PAW double counting = 82232.42804535 -81835.79961516 entropy T*S EENTRO = 0.13780760 eigenvalues EBANDS = -5188.65472722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85078343 eV energy without entropy = -845.98859104 energy(sigma->0) = -845.89671930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.6408540E-05 (-0.1270188E-06) number of electron 560.0000038 magnetization augmentation part 41.6813610 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.11063723 -Hartree energ DENC = -78152.94813952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15143392 PAW double counting = 82232.12355831 -81835.49510848 entropy T*S EENTRO = 0.13779790 eigenvalues EBANDS = -5188.64814020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85078984 eV energy without entropy = -845.98858775 energy(sigma->0) = -845.89672248 -------------------------------------------------------------------------------------------------------- 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 -90.0724 2 -90.0788 3 -90.0711 4 -89.8476 5 -89.8945 6 -90.0487 7 -90.2160 8 -89.9676 9 -90.0163 10 -89.8078 11 -89.8485 12 -90.2332 13 -90.0463 14 -90.1134 15 -90.2179 16 -90.0329 17 -91.0133 18 -89.8514 19 -90.2030 20 -90.0073 21 -90.2999 22 -89.9955 23 -89.9319 24 -90.4978 25 -89.8529 26 -90.3553 27 -90.0176 28 -91.0768 29 -90.6385 30 -90.4515 31 -90.6329 32 -75.3977 33 -76.1020 34 -75.9428 35 -75.9379 36 -76.3971 37 -75.8988 38 -75.9304 39 -75.6640 40 -75.9189 41 -76.1196 42 -75.9400 43 -75.6340 44 -75.9459 45 -76.2427 46 -75.9155 47 -76.5968 48 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-.301E-03 -.492E-03 0.480E+02 -.811E+02 -.112E+03 -.508E+02 0.846E+02 0.108E+03 0.237E+01 -.394E+01 0.484E+01 0.124E-03 -.303E-03 -.216E-03 ----------------------------------------------------------------------------------------------- -.110E+03 -.885E+02 0.798E+02 -.142E-13 0.000E+00 0.409E-11 0.110E+03 0.885E+02 -.798E+02 0.865E-03 -.106E-02 0.859E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.019351 0.080803 -0.009168 3.61639 1.20186 7.19583 -0.076320 -0.051501 -0.009647 2.94588 0.85593 14.26568 0.059204 0.060897 -0.082030 0.95336 3.86737 3.50655 -0.037096 0.005135 0.087453 0.88511 3.71588 10.83686 -0.163396 0.414360 -0.758663 3.39957 3.60760 5.35624 0.010958 0.012375 0.041684 3.34619 3.38002 12.55857 -0.076618 -0.193662 0.109989 1.23036 6.14443 8.94875 -0.080646 -0.162383 0.112391 3.67381 6.07690 7.18436 -0.016662 0.006062 0.108982 3.24068 5.74829 14.46286 -0.181874 0.203103 -0.053524 1.08088 8.72505 3.43409 -0.000204 -0.006393 0.088802 0.83505 8.52989 10.86021 0.424495 -0.198119 -0.056613 3.47900 8.48857 5.35309 -0.000610 -0.052069 0.071588 3.35391 8.17345 12.63340 -0.031893 -0.038419 -0.018009 6.06295 1.68164 9.06016 0.067999 -0.082960 -0.266458 8.44711 0.95776 7.22042 0.092959 -0.008480 -0.058101 7.91149 1.20424 14.46031 -0.149338 -0.006248 0.076926 5.78885 3.58967 3.47989 0.011738 0.013462 0.060871 5.82152 4.13223 10.79981 -0.214407 0.881449 -0.318533 8.22723 3.38064 5.37634 0.034647 0.023537 0.083729 8.14573 3.44621 12.55675 -0.008069 -0.024804 -0.018208 6.13485 6.60862 9.02305 -0.027223 -0.080141 0.057527 8.50944 5.88563 7.14719 0.051689 0.033606 0.074546 7.94303 6.40389 15.27093 -0.091726 -0.008507 0.110647 5.86005 8.46696 3.45793 0.008037 0.021909 0.084410 5.72428 9.00627 10.85230 0.342933 -0.672422 0.482312 8.32562 8.27961 5.30484 0.009278 -0.020595 0.096742 8.17304 8.34591 12.76513 -0.006735 -0.056176 0.073490 9.39762 3.77311 15.24471 0.001924 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0.014810 -0.002829 -0.020975 0.66453 5.14960 10.10374 -0.273530 0.132869 -0.382220 2.97805 7.24526 6.28421 -0.019201 0.082589 -0.061196 3.72238 6.71450 13.22387 -0.012621 -0.129496 -0.002380 1.58928 7.44464 2.49881 0.010641 -0.014292 -0.038732 1.37728 7.59736 9.65529 -0.051339 0.121439 0.043217 4.08337 9.68223 6.28579 0.019151 -0.052825 -0.027611 3.65337 9.20478 13.85594 0.033621 -0.109266 -0.050036 4.61780 7.90053 4.34818 0.050884 0.007849 -0.034506 4.25961 8.49336 11.33067 0.245520 0.063723 -0.178229 2.24916 9.12422 4.50229 -0.063141 0.024875 -0.045069 1.80300 8.40511 12.17153 0.021100 -0.016413 0.040252 2.67365 5.63953 8.39714 0.050951 0.019851 -0.059274 0.25361 6.27231 7.66067 -0.003136 0.047932 -0.062886 8.98549 5.24005 15.91765 -0.054095 0.104303 -0.023709 5.41072 9.63904 2.44869 0.023559 -0.015882 -0.030789 5.58200 0.79556 10.34351 0.071499 -0.052564 0.273281 7.93904 1.91280 6.00913 -0.028990 0.053069 -0.013229 7.63534 1.95837 13.03002 0.004887 0.093190 -0.021340 6.31234 2.32119 2.53686 -0.010864 -0.007255 -0.034578 6.39338 3.17739 9.61049 0.062272 -0.042962 0.223157 8.53974 4.34863 6.64330 -0.022433 -0.110624 -0.086253 8.97371 4.18096 13.72558 -0.008660 0.009232 -0.036403 9.47558 3.22251 4.35528 0.090229 -0.020460 -0.075559 9.19630 3.19497 11.41241 1.128289 -0.326200 -1.754293 6.95325 3.96298 4.55802 -0.069121 0.016932 -0.048022 6.85770 4.25290 12.05031 0.005560 0.021908 0.039975 7.36775 0.96360 8.43014 -0.116561 0.031597 0.093313 6.49179 1.03253 15.28531 -0.090829 0.051453 -0.047943 4.92637 1.82554 7.91693 0.059670 0.020121 0.078313 3.82382 1.44437 15.51990 0.001957 0.050612 -0.056270 5.37401 4.77851 2.47698 0.012465 0.009859 -0.046349 5.70209 5.65574 10.26315 -0.212135 0.022438 -0.297258 8.02405 6.79255 5.89061 -0.026547 0.077529 -0.061938 8.13470 7.00063 13.72545 0.017789 0.023152 0.124118 6.35244 7.18407 2.51896 0.015602 0.002264 -0.035661 6.29235 8.10836 9.62738 -0.017673 0.134391 -0.030701 8.64195 9.21814 6.59683 -0.000755 -0.058445 -0.044865 8.60743 9.54205 13.92557 -0.001545 -0.063267 -0.016991 9.57290 8.14634 4.28435 0.098146 -0.007736 -0.072580 9.10077 8.08767 11.38626 -0.796633 0.396104 1.824887 7.05564 8.87635 4.48975 -0.086447 0.047573 -0.072243 6.73166 8.83762 12.16301 0.013343 0.017603 0.046897 7.53745 6.07474 8.42896 -0.035748 -0.007550 0.004125 6.48546 5.69010 15.36188 0.243821 0.002135 0.014792 5.04257 6.65376 7.83014 -0.013667 0.021761 -0.060018 4.11236 5.79644 15.84156 0.388488 -0.008539 -0.014551 5.35019 3.41123 16.24721 0.120650 -0.062551 0.054003 5.26875 2.63706 13.64469 -0.018231 -0.114764 0.087426 8.09992 7.60867 16.38902 0.022874 -0.118145 -0.142230 1.17593 3.57051 15.76676 0.050680 0.021369 0.008989 1.73463 6.31426 14.77585 0.132974 0.080436 -0.170661 6.51324 4.95522 17.93289 0.290775 0.222258 -0.312238 4.33744 5.71284 18.05880 -0.938791 0.316704 -0.764287 0.97890 1.10553 2.51757 -0.001140 -0.006961 0.006284 1.91994 2.91559 1.70414 0.005548 -0.010746 0.021849 0.90863 5.97807 2.57133 -0.003879 -0.014238 0.011822 2.02044 7.69333 1.66475 -0.000821 -0.010137 0.039511 5.74587 0.83143 2.53578 0.000627 -0.017803 -0.011569 6.68857 2.58671 1.68167 -0.000172 -0.004501 0.026158 5.74850 5.70069 2.54215 0.004763 -0.012756 0.008278 6.74205 7.43679 1.66582 0.007521 -0.014488 0.034570 5.98571 2.20711 13.12572 -0.007426 -0.001746 -0.021448 0.78663 0.14370 14.50049 -0.082893 -0.045117 -0.025961 7.49555 8.36263 16.28032 0.058408 0.039645 0.005677 1.44570 2.62975 15.79815 0.019148 -0.014089 -0.009344 1.17753 5.97175 15.49352 0.119979 -0.119729 0.158796 7.45153 5.17171 17.82632 0.234194 -0.064157 -0.184025 4.82988 6.17091 18.75051 0.436486 0.108379 0.338767 4.00176 6.34339 17.32159 -0.404880 -0.406376 0.898292 ----------------------------------------------------------------------------------- total drift: 0.087258 0.061803 0.054404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.8507898428 eV energy without entropy= -845.9885877457 energy(sigma->0) = -845.89672248 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.993 0.510 2.135 4 0.627 0.982 0.504 2.113 5 0.625 0.998 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.607 0.935 0.480 2.022 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.977 0.502 2.103 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.115 13 0.619 0.974 0.508 2.102 14 0.623 0.987 0.518 2.128 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 0.558 2.226 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.933 0.457 2.008 25 0.629 0.982 0.501 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.980 0.518 2.116 28 0.600 0.891 0.431 1.922 29 0.624 0.961 0.478 2.063 30 0.624 0.969 0.489 2.082 31 0.591 0.872 0.428 1.890 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 1.236 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.232 2.996 0.005 4.234 39 1.236 3.009 0.006 4.251 40 1.235 2.990 0.006 4.230 41 1.234 2.982 0.005 4.221 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.251 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 2.963 0.006 4.206 48 1.238 2.973 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.234 2.988 0.006 4.228 51 1.235 2.989 0.006 4.230 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 2.989 0.007 4.237 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 1.241 2.947 0.006 4.193 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 2.990 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 4.246 71 1.230 3.006 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 1.240 2.950 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.244 2.972 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 4.235 82 1.229 2.965 0.004 4.199 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 1.239 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 2.972 0.006 4.219 93 1.230 3.008 0.005 4.243 94 1.238 2.970 0.005 4.212 95 1.229 2.997 0.005 4.230 96 1.246 2.978 0.010 4.235 97 1.245 2.948 0.011 4.204 98 1.245 2.958 0.011 4.215 99 1.240 2.966 0.010 4.216 100 1.249 2.940 0.011 4.200 101 1.254 2.950 0.014 4.218 102 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 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.155 0.006 0.000 0.161 116 0.156 0.006 0.000 0.162 117 0.134 0.005 0.000 0.140 -------------------------------------------------- tot 108.09 239.23 16.07 363.39 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1068.299 User time (sec): 842.464 System time (sec): 225.835 Elapsed time (sec): 1068.610 Maximum memory used (kb): 945584. Average memory used (kb): N/A Minor page faults: 338560 Major page faults: 0 Voluntary context switches: 26167