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 2025.07.02 00:10:23 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 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 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 0.345 0.536- 39 1.63 43 1.64 35 1.65 41 1.67 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 0.334 0.591 0.616- 39 1.61 51 1.63 94 1.63 99 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- 57 1.61 51 1.62 59 1.63 55 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 0.810 0.125 0.618- 66 1.64 76 1.65 47 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 68 1.63 74 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.355 0.536- 72 1.58 74 1.60 70 1.62 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 0.817 0.659 0.652- 92 1.62 97 1.64 82 1.67 62 1.70 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 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.965 0.388 0.651- 70 1.62 98 1.62 62 1.67 47 1.67 30 0.538 0.225 0.651- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.568 0.519 0.705- 95 1.66 92 1.67 100 1.70 94 1.72 101 2.07 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 0.300 0.185 0.551- 3 1.64 7 1.65 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 0.353 0.435 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 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.406 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.071 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.897 0.232 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 0.381 0.687 0.563- 14 1.62 10 1.63 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 0.374 0.944 0.592- 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 1.61 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.862 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 0.924 0.539 0.680- 29 1.67 24 1.70 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 0.783 0.203 0.557- 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 0.430 0.586- 21 1.62 29 1.62 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.58 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.437 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.108 0.653- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.390 0.151 0.662- 30 1.63 3 1.65 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 0.720 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 0.881 0.980 0.595- 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 1.69 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 0.670 0.583 0.654- 24 1.62 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.430 0.597 0.673- 10 1.63 31 1.72 95 0.551 0.351 0.695- 30 1.62 31 1.66 96 0.538 0.271 0.583- 110 0.99 30 1.65 97 0.835 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.368 0.673- 113 0.98 29 1.62 99 0.181 0.650 0.631- 114 0.98 10 1.64 100 0.674 0.525 0.763- 115 0.98 31 1.70 101 0.440 0.580 0.771- 116 0.98 117 0.99 31 2.07 102 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 0.612 0.227 0.561- 96 0.99 111 0.078 0.014 0.619- 45 0.98 112 0.773 0.861 0.695- 97 0.97 113 0.149 0.272 0.674- 98 0.98 114 0.129 0.610 0.663- 99 0.98 115 0.772 0.528 0.754- 100 0.98 116 0.503 0.625 0.798- 101 0.98 117 0.383 0.644 0.749- 101 0.99 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.301472730 0.087392330 0.608061140 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342851230 0.345073050 0.536061190 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.334347300 0.591248050 0.616176470 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343519520 0.838811790 0.538761340 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.810047060 0.124831920 0.617823760 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835896730 0.354616360 0.535991190 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.817259550 0.659178680 0.652416170 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838529750 0.857161320 0.545096010 0.964561620 0.388394390 0.650802990 0.537533940 0.224899790 0.650794880 0.567841890 0.518698150 0.705330080 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300351730 0.184994750 0.551115810 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.352876730 0.434781580 0.594833750 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195734860 0.406067590 0.513710640 0.264636230 0.071637870 0.356300840 0.149831860 0.070899630 0.636819610 0.011309780 0.146078830 0.336132900 0.896506340 0.232400740 0.658952920 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381255990 0.687107470 0.562624650 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.373974630 0.943554530 0.591655780 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184715610 0.861877930 0.519547240 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.923598040 0.538601580 0.680139190 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.782728780 0.202778410 0.556808080 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921466370 0.430149560 0.586175220 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.704245440 0.437272310 0.514462550 0.756106810 0.098888730 0.359836870 0.664395160 0.108466940 0.653092090 0.505562790 0.187344010 0.337930610 0.389897340 0.151210050 0.661698290 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.835195040 0.719563900 0.586343430 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.880610530 0.979836690 0.595119380 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690533000 0.906701640 0.519233990 0.773522520 0.623413830 0.359786520 0.670096170 0.582751370 0.654441930 0.517488120 0.682834440 0.334225970 0.430008260 0.597309360 0.673453640 0.550553090 0.351125350 0.695205910 0.538151920 0.270855150 0.582848640 0.834570790 0.782799490 0.699647410 0.120888120 0.368077290 0.673303450 0.181079230 0.650119560 0.631394020 0.674091890 0.524748100 0.762855020 0.439883400 0.580045350 0.771305260 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 0.612443060 0.226893210 0.560702020 0.078218300 0.014469710 0.618901800 0.773257600 0.860953990 0.695193730 0.148806280 0.271608690 0.673877020 0.128896130 0.610105460 0.662795050 0.772374980 0.528233470 0.754211960 0.503018200 0.625194400 0.797717600 0.383048320 0.644041550 0.748558190 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 0.30147273 0.08739233 0.60806114 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34285123 0.34507305 0.53606119 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33434730 0.59124805 0.61617647 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34351952 0.83881179 0.53876134 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81004706 0.12483192 0.61782376 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83589673 0.35461636 0.53599119 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81725955 0.65917868 0.65241617 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83852975 0.85716132 0.54509601 0.96456162 0.38839439 0.65080299 0.53753394 0.22489979 0.65079488 0.56784189 0.51869815 0.70533008 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30035173 0.18499475 0.55111581 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35287673 0.43478158 0.59483375 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19573486 0.40606759 0.51371064 0.26463623 0.07163787 0.35630084 0.14983186 0.07089963 0.63681961 0.01130978 0.14607883 0.33613290 0.89650634 0.23240074 0.65895292 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38125599 0.68710747 0.56262465 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37397463 0.94355453 0.59165578 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18471561 0.86187793 0.51954724 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92359804 0.53860158 0.68013919 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78272878 0.20277841 0.55680808 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92146637 0.43014956 0.58617522 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70424544 0.43727231 0.51446255 0.75610681 0.09888873 0.35983687 0.66439516 0.10846694 0.65309209 0.50556279 0.18734401 0.33793061 0.38989734 0.15121005 0.66169829 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83519504 0.71956390 0.58634343 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88061053 0.97983669 0.59511938 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69053300 0.90670164 0.51923399 0.77352252 0.62341383 0.35978652 0.67009617 0.58275137 0.65444193 0.51748812 0.68283444 0.33422597 0.43000826 0.59730936 0.67345364 0.55055309 0.35112535 0.69520591 0.53815192 0.27085515 0.58284864 0.83457079 0.78279949 0.69964741 0.12088812 0.36807729 0.67330345 0.18107923 0.65011956 0.63139402 0.67409189 0.52474810 0.76285502 0.43988340 0.58004535 0.77130526 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 0.61244306 0.22689321 0.56070202 0.07821830 0.01446971 0.61890180 0.77325760 0.86095399 0.69519373 0.14880628 0.27160869 0.67387702 0.12889613 0.61010546 0.66279505 0.77237498 0.52823347 0.75421196 0.50301820 0.62519440 0.79771760 0.38304832 0.64404155 0.74855819 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.93764675 0.85157883 14.24546181 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34085210 3.36250222 12.55867002 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.25798708 5.76131020 14.43558516 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34736413 8.17365050 12.62192827 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.89335777 1.21640217 14.47417735 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14524522 3.45549529 12.55703008 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.96363858 6.42324800 15.28459726 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17090221 8.35245419 12.77033489 9.39899708 3.78463922 15.24680419 5.23790272 2.19149552 15.24661419 5.53323309 5.05436076 16.52424741 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.92672337 1.80264804 12.91136484 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.43854378 4.23665085 13.93557475 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90730311 3.95685254 12.03504849 2.57870011 0.69806233 8.34730206 1.46000959 0.69086868 14.91920604 0.11020612 1.42343886 7.87481402 8.73584466 2.26458718 15.43773814 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71508037 6.69539506 13.18099026 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64412847 9.19429728 13.86112228 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79992801 8.39841435 12.17178648 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.99983485 5.24830615 15.93408330 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.62715971 1.97593772 13.04472152 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97906318 4.19151496 13.73272548 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.86239293 4.26092132 12.05266399 7.36774671 0.96360343 8.43014304 6.47407905 1.05693657 15.30043250 4.92636561 1.82553998 7.91693019 3.79928445 1.47343911 15.50205579 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13840773 7.01166090 13.73666625 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.58095080 9.54784226 13.94226640 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72877452 8.83519092 12.16444776 7.53745096 6.07474385 8.42896346 6.52963151 5.67851583 15.33205611 5.04256984 6.65375729 7.83013907 4.19013809 5.82037354 15.77745637 5.36476549 3.42147777 16.28706159 5.24392452 2.63929926 13.65479143 8.13232484 7.62784873 16.39111563 1.17797253 3.58666290 15.77393777 1.76449396 6.33497303 14.79209705 6.56856709 5.11331341 17.87192329 4.28636461 5.65214750 18.06989281 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 5.96784116 2.21092004 13.13594750 0.76218415 0.14099748 14.49943332 7.53486950 8.38941118 16.28677624 1.45001601 2.64664199 15.78737518 1.25600514 5.94506284 15.52775034 7.52626897 5.14727597 17.66943645 4.90157031 6.09209430 18.68867266 3.73254541 6.27574696 17.53698174 -------------------------------------------------------------------------------------------------------- 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 1358 (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) : 0.4227200E+04 (-0.2387607E+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 = 46177.08222051 -Hartree energ DENC = -76285.47383763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23533958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00861175 eigenvalues EBANDS = -1937.71186022 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.20039039 eV energy without entropy = 4227.19177864 energy(sigma->0) = 4227.19751981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4655735E+04 (-0.4559432E+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 = 46177.08222051 -Hartree energ DENC = -76285.47383763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23533958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01974038 eigenvalues EBANDS = -6593.45800920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.53462996 eV energy without entropy = -428.55437034 energy(sigma->0) = -428.54121009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139386E+03 (-0.5116849E+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 = 46177.08222051 -Hartree energ DENC = -76285.47383763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23533958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05156307 eigenvalues EBANDS = -7107.42839605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.47319412 eV energy without entropy = -942.52475719 energy(sigma->0) = -942.49038181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1231268E+02 (-0.1226606E+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 = 46177.08222051 -Hartree energ DENC = -76285.47383763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23533958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05351179 eigenvalues EBANDS = -7119.74302367 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.78587302 eV energy without entropy = -954.83938481 energy(sigma->0) = -954.80371029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4054948E+00 (-0.4049636E+00) number of electron 559.9999965 magnetization augmentation part 51.8847631 magnetization Broyden mixing: rms(total) = 0.81120E+01 rms(broyden)= 0.81064E+01 rms(prec ) = 0.84241E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -76285.47383763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23533958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05258126 eigenvalues EBANDS = -7120.14758793 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.19136781 eV energy without entropy = -955.24394907 energy(sigma->0) = -955.20889490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079974E+03 (-0.4697424E+02) number of electron 559.9999970 magnetization augmentation part 42.2523461 magnetization Broyden mixing: rms(total) = 0.37471E+01 rms(broyden)= 0.37447E+01 rms(prec ) = 0.37805E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -77603.59498984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.96903817 PAW double counting = 45836.20035579 -45439.52733876 entropy T*S EENTRO = 0.06663836 eigenvalues EBANDS = -5754.10711179 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19401656 eV energy without entropy = -847.26065492 energy(sigma->0) = -847.21622935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5209146E+00 (-0.1470784E+01) number of electron 559.9999972 magnetization augmentation part 41.5611230 magnetization Broyden mixing: rms(total) = 0.14639E+01 rms(broyden)= 0.14636E+01 rms(prec ) = 0.14942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 1.2745 1.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -77821.17892420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.10477322 PAW double counting = 65353.49898038 -64956.50195483 entropy T*S EENTRO = 0.09635267 eigenvalues EBANDS = -5547.49172070 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67310194 eV energy without entropy = -846.76945461 energy(sigma->0) = -846.70521950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.3272872E+00 (-0.1712326E+00) number of electron 559.9999969 magnetization augmentation part 41.7847165 magnetization Broyden mixing: rms(total) = 0.61683E+00 rms(broyden)= 0.61669E+00 rms(prec ) = 0.63631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 1.0535 1.0535 2.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -77935.69990202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97601600 PAW double counting = 75231.71150086 -74834.74112011 entropy T*S EENTRO = 0.03861874 eigenvalues EBANDS = -5436.43031969 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34581471 eV energy without entropy = -846.38443345 energy(sigma->0) = -846.35868762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.1464820E+00 (-0.5805872E-01) number of electron 559.9999968 magnetization augmentation part 41.7184296 magnetization Broyden mixing: rms(total) = 0.14502E+00 rms(broyden)= 0.14478E+00 rms(prec ) = 0.16399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4246 2.4582 1.2159 1.0121 1.0121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78053.58890161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.02883555 PAW double counting = 82085.80118788 -81689.33345546 entropy T*S EENTRO = 0.10638183 eigenvalues EBANDS = -5323.01277236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19933267 eV energy without entropy = -846.30571449 energy(sigma->0) = -846.23479328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.3602130E-01 (-0.3392025E-01) number of electron 559.9999970 magnetization augmentation part 41.6829201 magnetization Broyden mixing: rms(total) = 0.14017E+00 rms(broyden)= 0.13959E+00 rms(prec ) = 0.16269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 2.5314 1.2084 1.0886 0.8024 0.5845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78088.78071916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26383144 PAW double counting = 82737.85066475 -82341.41265345 entropy T*S EENTRO = 0.09040538 eigenvalues EBANDS = -5289.04627444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23535397 eV energy without entropy = -846.32575935 energy(sigma->0) = -846.26548910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) : 0.6115834E-01 (-0.5699850E-02) number of electron 559.9999970 magnetization augmentation part 41.6802601 magnetization Broyden mixing: rms(total) = 0.90591E-01 rms(broyden)= 0.90508E-01 rms(prec ) = 0.10419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 2.5393 1.2607 1.0763 0.7755 0.6257 0.6257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78101.08492393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49428581 PAW double counting = 82849.46504280 -82453.01018349 entropy T*S EENTRO = 0.11717172 eigenvalues EBANDS = -5276.95498005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17419563 eV energy without entropy = -846.29136735 energy(sigma->0) = -846.21325287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.2667106E-02 (-0.6102700E-02) number of electron 559.9999968 magnetization augmentation part 41.6750322 magnetization Broyden mixing: rms(total) = 0.70176E-01 rms(broyden)= 0.69679E-01 rms(prec ) = 0.83038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 2.5425 1.8447 0.9999 0.9999 0.9616 0.5293 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78110.40984847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57153350 PAW double counting = 82735.04227024 -82338.55853439 entropy T*S EENTRO = 0.12173730 eigenvalues EBANDS = -5267.73807821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17152852 eV energy without entropy = -846.29326582 energy(sigma->0) = -846.21210762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.5190708E-02 (-0.3413367E-02) number of electron 559.9999970 magnetization augmentation part 41.6769365 magnetization Broyden mixing: rms(total) = 0.62563E-01 rms(broyden)= 0.62080E-01 rms(prec ) = 0.81475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2309 2.6818 2.5422 1.0451 1.0451 0.7952 0.7952 0.4714 0.4714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78126.64268645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71428134 PAW double counting = 82379.27331063 -81982.70520419 entropy T*S EENTRO = 0.12417752 eigenvalues EBANDS = -5251.72960817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16633781 eV energy without entropy = -846.29051533 energy(sigma->0) = -846.20773032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.5471383E-02 (-0.3531361E-02) number of electron 559.9999970 magnetization augmentation part 41.6785535 magnetization Broyden mixing: rms(total) = 0.57296E-01 rms(broyden)= 0.56779E-01 rms(prec ) = 0.66553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 2.6074 2.4128 1.0655 1.0655 0.9575 0.6844 0.4877 0.4877 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78143.22093581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82695156 PAW double counting = 82140.37285855 -81743.74735476 entropy T*S EENTRO = 0.12396835 eigenvalues EBANDS = -5235.31574583 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16086643 eV energy without entropy = -846.28483479 energy(sigma->0) = -846.20218922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.2471014E-02 (-0.1736260E-02) number of electron 559.9999968 magnetization augmentation part 41.6788172 magnetization Broyden mixing: rms(total) = 0.17932E-01 rms(broyden)= 0.17076E-01 rms(prec ) = 0.25443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1035 2.7144 2.5787 1.0663 1.0663 0.8919 0.8919 0.5540 0.5540 0.3590 0.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78145.34084766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82361145 PAW double counting = 82177.86652634 -81781.24452041 entropy T*S EENTRO = 0.12818807 eigenvalues EBANDS = -5233.19074471 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15839542 eV energy without entropy = -846.28658349 energy(sigma->0) = -846.20112477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1746576E-02 (-0.3655407E-03) number of electron 559.9999969 magnetization augmentation part 41.6772026 magnetization Broyden mixing: rms(total) = 0.25619E-01 rms(broyden)= 0.25514E-01 rms(prec ) = 0.33828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 2.7005 2.5562 1.1110 1.1110 0.8974 0.8974 0.8966 0.4975 0.4975 0.4332 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78154.31861078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87305510 PAW double counting = 82131.83879897 -81735.20377205 entropy T*S EENTRO = 0.12868154 eigenvalues EBANDS = -5224.27768629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16014199 eV energy without entropy = -846.28882354 energy(sigma->0) = -846.20303584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) :-0.6054356E-03 (-0.1211167E-03) number of electron 559.9999969 magnetization augmentation part 41.6773630 magnetization Broyden mixing: rms(total) = 0.17403E-01 rms(broyden)= 0.17218E-01 rms(prec ) = 0.23171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 2.7287 2.4592 2.0999 0.9920 0.9920 1.0393 1.0393 0.5277 0.5277 0.4124 0.4124 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78159.75255359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89056372 PAW double counting = 82161.28442224 -81764.64812876 entropy T*S EENTRO = 0.13005160 eigenvalues EBANDS = -5218.86449414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16074743 eV energy without entropy = -846.29079903 energy(sigma->0) = -846.20409796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.3563031E-02 (-0.3514027E-03) number of electron 559.9999969 magnetization augmentation part 41.6770551 magnetization Broyden mixing: rms(total) = 0.18689E-01 rms(broyden)= 0.18591E-01 rms(prec ) = 0.24552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1212 3.0929 2.6069 2.1033 1.0603 1.0208 1.0208 0.7280 0.7280 0.5704 0.4933 0.4933 0.3807 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78171.36088194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92638157 PAW double counting = 82205.62098975 -81808.98279136 entropy T*S EENTRO = 0.13382672 eigenvalues EBANDS = -5207.30122671 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16431046 eV energy without entropy = -846.29813718 energy(sigma->0) = -846.20891937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1703015E-02 (-0.2016538E-03) number of electron 559.9999969 magnetization augmentation part 41.6762334 magnetization Broyden mixing: rms(total) = 0.87922E-02 rms(broyden)= 0.87369E-02 rms(prec ) = 0.11214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 3.2971 2.5510 2.1894 0.8783 0.8783 1.0291 1.0291 1.0656 0.8652 0.4987 0.4987 0.4097 0.4097 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78177.49820298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94611383 PAW double counting = 82193.72991963 -81797.08961672 entropy T*S EENTRO = 0.13448139 eigenvalues EBANDS = -5201.18810013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16601347 eV energy without entropy = -846.30049486 energy(sigma->0) = -846.21084060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1832958E-02 (-0.8052803E-04) number of electron 559.9999969 magnetization augmentation part 41.6765825 magnetization Broyden mixing: rms(total) = 0.61554E-02 rms(broyden)= 0.61465E-02 rms(prec ) = 0.83520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 4.2870 2.6086 2.2218 1.1332 1.1332 1.0794 1.0794 1.0425 0.7001 0.7001 0.4944 0.4944 0.4111 0.4111 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78180.85524190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95057702 PAW double counting = 82202.15572421 -81805.51542816 entropy T*S EENTRO = 0.13505972 eigenvalues EBANDS = -5197.83792884 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16784643 eV energy without entropy = -846.30290616 energy(sigma->0) = -846.21286634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.2192501E-02 (-0.4750108E-04) number of electron 559.9999968 magnetization augmentation part 41.6764218 magnetization Broyden mixing: rms(total) = 0.84835E-02 rms(broyden)= 0.84023E-02 rms(prec ) = 0.10696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2397 4.7913 2.6281 2.2887 1.3561 1.3561 0.8597 0.8597 1.0032 1.0032 0.9382 0.6251 0.5009 0.5009 0.4251 0.4251 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78185.71972491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95977063 PAW double counting = 82203.46593078 -81806.82503700 entropy T*S EENTRO = 0.13578939 eigenvalues EBANDS = -5192.98615932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17003893 eV energy without entropy = -846.30582832 energy(sigma->0) = -846.21530206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1160591E-02 (-0.2297407E-04) number of electron 559.9999968 magnetization augmentation part 41.6764319 magnetization Broyden mixing: rms(total) = 0.55417E-02 rms(broyden)= 0.55375E-02 rms(prec ) = 0.65687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 5.7915 2.6843 2.4629 1.3845 1.3845 0.9938 0.9938 1.0531 1.0531 0.7858 0.7858 0.4993 0.4993 0.5786 0.4209 0.4209 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78187.75853408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96140484 PAW double counting = 82210.97490404 -81814.33620872 entropy T*S EENTRO = 0.13623180 eigenvalues EBANDS = -5190.94838890 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17119952 eV energy without entropy = -846.30743132 energy(sigma->0) = -846.21661012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.8202342E-03 (-0.1668945E-04) number of electron 559.9999969 magnetization augmentation part 41.6761351 magnetization Broyden mixing: rms(total) = 0.19793E-02 rms(broyden)= 0.19374E-02 rms(prec ) = 0.22879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3032 6.1358 2.6517 2.5192 1.9264 1.0572 1.0572 1.1152 1.1152 0.9609 0.7801 0.7801 0.6227 0.6227 0.4997 0.4997 0.4200 0.4200 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78189.00350651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96188002 PAW double counting = 82218.82821379 -81822.19153294 entropy T*S EENTRO = 0.13619467 eigenvalues EBANDS = -5189.70266030 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17201976 eV energy without entropy = -846.30821443 energy(sigma->0) = -846.21741798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.3002030E-03 (-0.6836034E-05) number of electron 559.9999969 magnetization augmentation part 41.6764419 magnetization Broyden mixing: rms(total) = 0.35312E-02 rms(broyden)= 0.35102E-02 rms(prec ) = 0.43494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 6.2153 2.8189 2.5392 1.4947 1.4947 1.0823 1.0823 0.9935 0.9935 0.9399 0.9399 0.6742 0.6742 0.4985 0.4985 0.4830 0.4232 0.4232 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78189.18754335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96008852 PAW double counting = 82219.21214864 -81822.57520929 entropy T*S EENTRO = 0.13607158 eigenvalues EBANDS = -5189.51726756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17231996 eV energy without entropy = -846.30839154 energy(sigma->0) = -846.21767715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.1801345E-03 (-0.2021528E-05) number of electron 559.9999969 magnetization augmentation part 41.6764085 magnetization Broyden mixing: rms(total) = 0.28036E-02 rms(broyden)= 0.28032E-02 rms(prec ) = 0.34308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 6.8745 2.9279 2.5680 1.8989 1.8989 1.0403 1.0403 1.0898 1.0439 1.0439 0.8257 0.8257 0.7475 0.7475 0.4994 0.4994 0.5131 0.4216 0.4216 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78189.25902652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95894830 PAW double counting = 82220.80965404 -81824.17296235 entropy T*S EENTRO = 0.13598279 eigenvalues EBANDS = -5189.44448787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17250010 eV energy without entropy = -846.30848289 energy(sigma->0) = -846.21782769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2194690E-03 (-0.1890550E-05) number of electron 559.9999969 magnetization augmentation part 41.6763957 magnetization Broyden mixing: rms(total) = 0.10788E-02 rms(broyden)= 0.10648E-02 rms(prec ) = 0.12279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 7.1737 3.0985 2.5412 1.9103 1.9103 1.1164 1.1164 1.1307 1.1307 0.9801 0.9801 0.8199 0.8199 0.7386 0.7386 0.4993 0.4993 0.5291 0.4215 0.4215 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78189.48613709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95908565 PAW double counting = 82220.44550331 -81823.80877115 entropy T*S EENTRO = 0.13588335 eigenvalues EBANDS = -5189.21767514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17271956 eV energy without entropy = -846.30860292 energy(sigma->0) = -846.21801402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.8725464E-04 (-0.1003336E-05) number of electron 559.9999969 magnetization augmentation part 41.6763337 magnetization Broyden mixing: rms(total) = 0.39262E-03 rms(broyden)= 0.37891E-03 rms(prec ) = 0.46232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 7.4655 3.2991 2.5236 2.2294 1.5111 1.5111 1.1345 1.1345 1.1378 1.1378 1.0747 0.8967 0.7914 0.7914 0.7151 0.7151 0.4993 0.4993 0.5242 0.4215 0.4215 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78189.64849120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95966875 PAW double counting = 82219.42279453 -81822.78621581 entropy T*S EENTRO = 0.13591930 eigenvalues EBANDS = -5189.05587389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17280682 eV energy without entropy = -846.30872612 energy(sigma->0) = -846.21811325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4904450E-04 (-0.4884269E-06) number of electron 559.9999969 magnetization augmentation part 41.6763432 magnetization Broyden mixing: rms(total) = 0.49262E-03 rms(broyden)= 0.48991E-03 rms(prec ) = 0.60058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 7.6803 3.7621 2.6528 2.6528 1.6050 1.6050 1.1272 1.1272 1.0695 1.0695 1.0908 1.0908 0.9027 0.7918 0.7918 0.7061 0.7061 0.4993 0.4993 0.5256 0.4215 0.4215 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78189.71162587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95973770 PAW double counting = 82218.47456075 -81821.83793405 entropy T*S EENTRO = 0.13591570 eigenvalues EBANDS = -5188.99290159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17285586 eV energy without entropy = -846.30877156 energy(sigma->0) = -846.21816110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2390776E-04 (-0.2288770E-06) number of electron 559.9999969 magnetization augmentation part 41.6763290 magnetization Broyden mixing: rms(total) = 0.20892E-03 rms(broyden)= 0.20609E-03 rms(prec ) = 0.23729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 7.8518 4.0637 2.7754 2.6023 1.8540 1.3128 1.3128 1.2053 1.2053 1.3712 1.0829 1.0829 0.8015 0.8015 0.7915 0.7915 0.7759 0.7759 0.4993 0.4993 0.2745 0.4215 0.4215 0.5277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78189.71702054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95999362 PAW double counting = 82217.74590300 -81821.10917824 entropy T*S EENTRO = 0.13587454 eigenvalues EBANDS = -5188.98784366 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17287977 eV energy without entropy = -846.30875431 energy(sigma->0) = -846.21817129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5961250E-05 (-0.1311798E-06) number of electron 559.9999969 magnetization augmentation part 41.6763290 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.08222051 -Hartree energ DENC = -78189.69842228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95993880 PAW double counting = 82217.87497646 -81821.23817175 entropy T*S EENTRO = 0.13582622 eigenvalues EBANDS = -5189.00642468 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17288573 eV energy without entropy = -846.30871195 energy(sigma->0) = -846.21816114 -------------------------------------------------------------------------------------------------------- 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 -90.0897 2 -90.0888 3 -90.0806 4 -89.8340 5 -89.8786 6 -90.0439 7 -90.2233 8 -89.9638 9 -90.0152 10 -89.8141 11 -89.8356 12 -90.2581 13 -90.0419 14 -90.1610 15 -90.2368 16 -90.0442 17 -91.0329 18 -89.8379 19 -90.2214 20 -89.9992 21 -90.3114 22 -90.0007 23 -89.9249 24 -90.4419 25 -89.8391 26 -90.3836 27 -90.0117 28 -91.0965 29 -90.6073 30 -90.4495 31 -90.5273 32 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-796.80628 -782.63776 -10.08614 -3.82489 1.06932 augment 335.56623 331.55021 330.42485 0.23028 1.36979 1.82052 Kinetic 10534.26627 10467.50558 10448.60219 2.41609 19.29087 28.05266 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4027018 -25.8036022 -41.7169658 8.5957829 0.3175383 -1.0564654 in kB -13.2543920 -18.5848287 -30.0462957 6.1910407 0.2287043 -0.7609104 external PRESSURE = -20.6285055 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 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0.140E+01 -.306E-03 -.110E-03 0.899E-04 -.337E+02 -.557E+02 -.176E+03 0.391E+02 0.593E+02 0.182E+03 -.541E+01 -.343E+01 -.536E+01 0.106E-03 -.205E-03 -.131E-03 0.692E+02 -.747E+02 -.111E+03 -.735E+02 0.794E+02 0.106E+03 0.458E+01 -.473E+01 0.449E+01 0.849E-04 -.188E-03 -.261E-04 ----------------------------------------------------------------------------------------------- -.109E+03 -.843E+02 0.784E+02 0.995E-13 0.554E-12 0.375E-11 0.109E+03 0.843E+02 -.784E+02 0.286E-02 -.130E-02 0.288E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.008542 0.101084 -0.007054 3.61639 1.20186 7.19583 -0.076028 -0.049721 -0.033446 2.93765 0.85158 14.24546 -0.102193 0.176039 0.236758 0.95336 3.86737 3.50655 -0.040870 0.008498 0.079903 0.88511 3.71588 10.83686 -0.117003 0.439663 -0.703709 3.39957 3.60760 5.35624 0.011342 0.019445 0.022914 3.34085 3.36250 12.55867 0.007917 0.138488 0.088478 1.23036 6.14443 8.94875 -0.093370 -0.187450 0.101994 3.67381 6.07690 7.18436 -0.023661 0.001743 0.107307 3.25799 5.76131 14.43559 0.059670 -0.161614 0.249357 1.08088 8.72505 3.43409 -0.002645 -0.004240 0.079474 0.83505 8.52989 10.86021 0.339157 -0.217159 -0.139075 3.47900 8.48857 5.35309 -0.001650 -0.057309 0.050027 3.34736 8.17365 12.62193 0.152115 -0.141190 0.240736 6.06295 1.68164 9.06016 0.065462 -0.074539 -0.272396 8.44711 0.95776 7.22042 0.084187 -0.012309 -0.087984 7.89336 1.21640 14.47418 0.014876 0.126223 0.133024 5.78885 3.58967 3.47989 0.014761 0.017628 0.052317 5.82152 4.13223 10.79981 -0.178610 0.909595 -0.218674 8.22723 3.38064 5.37634 0.037507 0.039160 0.071150 8.14525 3.45550 12.55703 0.276393 -0.002726 0.212513 6.13485 6.60862 9.02305 -0.019625 -0.098312 0.044698 8.50944 5.88563 7.14719 0.066513 0.029971 0.072283 7.96364 6.42325 15.28460 0.089751 -0.080827 -0.111669 5.86005 8.46696 3.45793 0.010030 0.023643 0.074767 5.72428 9.00627 10.85230 0.360992 -0.674954 0.461758 8.32562 8.27961 5.30484 0.007821 -0.027433 0.073301 8.17090 8.35245 12.77033 0.006514 -0.140582 0.080067 9.39900 3.78464 15.24680 0.071169 -0.007041 0.189982 5.23790 2.19150 15.24661 -0.101765 0.009514 0.206722 5.53323 5.05436 16.52425 0.008991 0.067928 0.074190 0.67119 0.16173 2.42132 -0.003381 -0.013967 -0.033104 0.76780 0.29346 10.27278 -0.098152 -0.038246 0.023006 2.91128 2.35946 6.28834 0.002443 0.020884 0.004651 2.92672 1.80265 12.91136 0.011634 -0.122667 -0.052238 1.47831 2.63152 2.52086 0.015692 0.003312 -0.043677 1.49556 2.70844 9.72226 -0.033114 -0.155231 -0.064647 4.04844 4.78404 6.27610 0.018168 -0.102520 -0.051372 3.43854 4.23665 13.93557 0.044498 -0.001636 -0.018491 4.50654 3.02370 4.31286 0.050326 -0.026860 -0.031793 4.34341 3.66693 11.26079 -0.439138 -0.691942 1.169043 2.14386 4.25717 4.55451 -0.064211 0.017771 -0.037899 1.90730 3.95685 12.03505 -0.056815 -0.012436 -0.074806 2.57870 0.69806 8.34730 0.031982 -0.005643 -0.012262 1.46001 0.69087 14.91921 -0.235251 -0.123716 -0.144473 0.11021 1.42344 7.87481 -0.024177 0.018370 -0.007811 8.73584 2.26459 15.43774 -0.074285 -0.079845 -0.040241 0.46855 5.08377 2.57039 0.016737 -0.003320 -0.018188 0.66453 5.14960 10.10374 -0.267427 0.132458 -0.379738 2.97805 7.24526 6.28421 -0.017825 0.083003 -0.056350 3.71508 6.69540 13.18099 0.030085 0.233542 -0.213185 1.58928 7.44464 2.49881 0.011622 -0.013788 -0.036873 1.37728 7.59736 9.65529 -0.047458 0.146205 0.060537 4.08337 9.68223 6.28579 0.019837 -0.044623 -0.015801 3.64413 9.19430 13.86112 0.076455 -0.275571 -0.198687 4.61780 7.90053 4.34818 0.046227 0.008377 -0.026570 4.25961 8.49336 11.33067 0.293070 0.146159 -0.304257 2.24916 9.12422 4.50229 -0.057894 0.025769 -0.036549 1.79993 8.39841 12.17179 -0.101115 0.049515 -0.002013 2.67365 5.63953 8.39714 0.055581 0.023225 -0.058641 0.25361 6.27231 7.66067 -0.002721 0.052418 -0.059124 8.99983 5.24831 15.93408 -0.093758 0.175725 -0.005217 5.41072 9.63904 2.44869 0.023849 -0.015860 -0.027415 5.58200 0.79556 10.34351 0.071794 -0.059972 0.283300 7.93904 1.91280 6.00913 -0.027492 0.042246 0.000305 7.62716 1.97594 13.04472 -0.045885 0.028674 -0.019988 6.31234 2.32119 2.53686 -0.010709 -0.007203 -0.032928 6.39338 3.17739 9.61049 0.074016 -0.041994 0.236127 8.53974 4.34863 6.64330 -0.024632 -0.112970 -0.085080 8.97906 4.19151 13.73273 -0.134445 -0.039808 -0.352187 9.47558 3.22251 4.35528 0.088288 -0.023654 -0.070805 9.19630 3.19497 11.41241 1.021564 -0.330038 -1.651398 6.95325 3.96298 4.55802 -0.067994 0.014963 -0.042914 6.86239 4.26092 12.05266 -0.234282 0.085426 -0.126811 7.36775 0.96360 8.43014 -0.116478 0.031521 0.100469 6.47408 1.05694 15.30043 0.013931 0.004556 -0.067666 4.92637 1.82554 7.91693 0.065605 0.018664 0.087034 3.79928 1.47344 15.50206 0.034348 0.005893 -0.059196 5.37401 4.77851 2.47698 0.012474 0.008506 -0.043017 5.70209 5.65574 10.26315 -0.211839 0.024628 -0.303505 8.02405 6.79255 5.89061 -0.028632 0.079744 -0.058354 8.13841 7.01166 13.73667 0.130930 0.119118 -0.046165 6.35244 7.18407 2.51896 0.015779 0.003091 -0.032966 6.29235 8.10836 9.62738 -0.025120 0.148907 -0.017538 8.64195 9.21814 6.59683 0.001868 -0.047032 -0.029385 8.58095 9.54784 13.94227 0.041965 0.003510 -0.051773 9.57290 8.14634 4.28435 0.095698 -0.007857 -0.065235 9.10077 8.08767 11.38626 -0.863796 0.453901 1.931290 7.05564 8.87635 4.48975 -0.082790 0.048367 -0.064091 6.72877 8.83519 12.16445 0.001143 0.042031 0.019541 7.53745 6.07474 8.42896 -0.045474 -0.003122 0.011508 6.52963 5.67852 15.33206 0.124946 -0.108984 -0.182279 5.04257 6.65376 7.83014 -0.010264 0.026442 -0.054940 4.19014 5.82037 15.77746 -0.123723 0.143610 0.086376 5.36477 3.42148 16.28706 0.097312 -0.049843 -0.149789 5.24392 2.63930 13.65479 0.176113 -0.048029 -0.187759 8.13232 7.62785 16.39112 -0.042456 -0.013592 -0.082513 1.17797 3.58666 15.77394 0.018045 0.013293 -0.007042 1.76449 6.33497 14.79210 -0.022701 -0.020371 0.132073 6.56857 5.11331 17.87192 -0.061496 0.279024 -0.341553 4.28636 5.65215 18.06989 -0.167016 -0.394215 -0.018601 0.97890 1.10553 2.51757 -0.001115 -0.008157 0.005865 1.91994 2.91559 1.70414 0.005497 -0.010198 0.022441 0.90863 5.97807 2.57133 -0.004266 -0.015532 0.011684 2.02044 7.69333 1.66475 -0.000829 -0.009682 0.039924 5.74587 0.83143 2.53578 0.000764 -0.018877 -0.012068 6.68857 2.58671 1.68167 -0.000089 -0.003960 0.026269 5.74850 5.70069 2.54215 0.005145 -0.012925 0.007648 6.74205 7.43679 1.66582 0.007424 -0.014347 0.033725 5.96784 2.21092 13.13595 -0.107064 0.115795 0.072163 0.76218 0.14100 14.49943 0.178357 0.140012 0.098243 7.53487 8.38941 16.28678 0.097836 -0.032062 0.014466 1.45002 2.64664 15.78738 0.076296 -0.044153 0.007749 1.25601 5.94506 15.52775 0.106165 0.000648 -0.029398 7.52627 5.14728 17.66944 -0.312817 -0.026170 -0.007044 4.90157 6.09209 18.68867 -0.076017 0.108576 0.034896 3.73255 6.27575 17.53698 0.235429 -0.066478 0.395364 ----------------------------------------------------------------------------------- total drift: 0.056283 0.033313 0.046111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1728857330 eV energy without entropy= -846.3087119509 energy(sigma->0) = -846.21816114 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.988 0.504 2.124 4 0.627 0.982 0.504 2.113 5 0.625 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.606 0.931 0.478 2.015 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.983 0.507 2.116 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.117 13 0.619 0.974 0.508 2.102 14 0.624 0.989 0.518 2.131 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.040 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.517 2.123 20 0.617 0.981 0.520 2.118 21 0.636 1.030 0.555 2.221 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.620 0.940 0.463 2.024 25 0.629 0.982 0.501 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.980 0.518 2.116 28 0.599 0.888 0.429 1.916 29 0.625 0.964 0.481 2.069 30 0.624 0.966 0.486 2.076 31 0.591 0.877 0.432 1.901 32 1.238 2.973 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.237 2.977 0.006 4.220 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 1.237 3.004 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.239 3.007 0.006 4.252 44 1.235 2.992 0.006 4.232 45 1.239 2.967 0.010 4.216 46 1.230 3.006 0.005 4.240 47 1.237 2.961 0.006 4.203 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 1.236 2.990 0.006 4.232 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 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.241 2.945 0.006 4.192 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 1.242 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 1.232 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.005 0.005 4.242 76 1.240 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.007 4.221 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 2.966 0.004 4.200 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 3.000 0.005 4.237 86 1.233 2.947 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.239 2.954 0.006 4.198 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 1.242 2.976 0.006 4.224 93 1.230 3.008 0.005 4.243 94 1.238 2.970 0.005 4.212 95 1.230 2.987 0.005 4.222 96 1.245 2.979 0.010 4.235 97 1.245 2.950 0.011 4.205 98 1.246 2.958 0.011 4.215 99 1.243 2.958 0.010 4.211 100 1.244 2.943 0.010 4.197 101 1.249 2.956 0.014 4.220 102 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 0.146 0.006 0.000 0.152 111 0.146 0.006 0.000 0.152 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.155 114 0.150 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.150 0.006 0.000 0.156 117 0.145 0.006 0.000 0.151 -------------------------------------------------- tot 108.09 239.21 16.07 363.37 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): 1084.151 User time (sec): 862.168 System time (sec): 221.983 Elapsed time (sec): 1084.874 Maximum memory used (kb): 950488. Average memory used (kb): N/A Minor page faults: 330728 Major page faults: 0 Voluntary context switches: 26072