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 10:20:57 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.63 35 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 1.65 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 0.332 0.590 0.617- 39 1.61 99 1.64 94 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- 57 1.62 51 1.62 55 1.63 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 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 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 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.657 0.652- 92 1.62 97 1.65 82 1.66 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.540 0.222 0.650- 95 1.61 78 1.62 96 1.65 76 1.68 31 0.568 0.515 0.707- 95 1.65 100 1.67 92 1.68 94 1.76 101 2.08 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.553- 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 0.357 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 1.67 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 0.658- 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 0.689 0.564- 14 1.62 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.591- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.863 0.520- 14 1.63 12 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.538 0.679- 29 1.66 24 1.69 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.201 0.556- 17 1.64 21 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.58 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 0.105 0.652- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.148 0.662- 30 1.62 3 1.63 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 1.66 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.666 0.584 0.655- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.423 0.593 0.677- 10 1.64 31 1.76 95 0.549 0.350 0.693- 30 1.61 31 1.65 96 0.541 0.270 0.583- 110 0.98 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.177 0.647 0.630- 114 0.98 10 1.64 100 0.667 0.507 0.765- 115 0.96 31 1.67 101 0.443 0.593 0.771- 116 1.01 117 1.05 31 2.08 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.614 0.227 0.560- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.120 0.613 0.661- 99 0.98 115 0.763 0.530 0.762- 100 0.96 116 0.500 0.630 0.804- 101 1.01 117 0.410 0.651 0.736- 101 1.05 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 0.302942080 0.088168240 0.608975570 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343287490 0.346759980 0.536390760 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.332121890 0.590142680 0.617489070 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343908630 0.839214540 0.539228890 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811906420 0.123134860 0.617178640 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835765980 0.353433630 0.536067230 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815284010 0.656878060 0.651632050 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838745750 0.856195630 0.544978630 0.964368920 0.387041760 0.650851740 0.539507610 0.221690290 0.650271710 0.567966110 0.515187470 0.706764850 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301999770 0.187116490 0.552517510 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357484930 0.435678450 0.594847650 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.196053330 0.406840930 0.513581500 0.264636230 0.071637870 0.356300840 0.151124330 0.071652460 0.636897070 0.011309780 0.146078830 0.336132900 0.895929150 0.231375570 0.658497360 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381475040 0.689152040 0.564461550 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374577110 0.944719510 0.591477270 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.185066030 0.862995400 0.519513500 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922030730 0.537677060 0.679175040 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783815010 0.200704240 0.556146040 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920764960 0.429214350 0.585896170 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703782540 0.436359640 0.514360370 0.756106810 0.098888730 0.359836870 0.666444370 0.105072900 0.652183400 0.505562790 0.187344010 0.337930610 0.392750700 0.148127060 0.662343150 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834506750 0.718192720 0.585793970 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.884162440 0.979268810 0.594162550 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.691087540 0.906930370 0.519192610 0.773522520 0.623413830 0.359786520 0.665920620 0.584355710 0.655194140 0.517488120 0.682834440 0.334225970 0.422866910 0.593413370 0.676501850 0.549143730 0.350035790 0.693233350 0.540880570 0.270481890 0.582627430 0.830468830 0.780127030 0.699404370 0.120861400 0.366270920 0.672994700 0.177265360 0.647352030 0.630162230 0.666859710 0.506894730 0.764929080 0.443420570 0.593154080 0.771452570 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 0.614306770 0.226812830 0.560291060 0.080868570 0.014775340 0.619001080 0.768858470 0.858064120 0.694909610 0.148405500 0.269653990 0.674400150 0.119597230 0.613249590 0.661117720 0.762541550 0.530200820 0.762021470 0.499629660 0.630187760 0.804098120 0.410343350 0.650638720 0.736250080 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 0.30294208 0.08816824 0.60897557 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34328749 0.34675998 0.53639076 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33212189 0.59014268 0.61748907 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34390863 0.83921454 0.53922889 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81190642 0.12313486 0.61717864 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83576598 0.35343363 0.53606723 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81528401 0.65687806 0.65163205 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83874575 0.85619563 0.54497863 0.96436892 0.38704176 0.65085174 0.53950761 0.22169029 0.65027171 0.56796611 0.51518747 0.70676485 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30199977 0.18711649 0.55251751 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35748493 0.43567845 0.59484765 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19605333 0.40684093 0.51358150 0.26463623 0.07163787 0.35630084 0.15112433 0.07165246 0.63689707 0.01130978 0.14607883 0.33613290 0.89592915 0.23137557 0.65849736 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38147504 0.68915204 0.56446155 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37457711 0.94471951 0.59147727 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18506603 0.86299540 0.51951350 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92203073 0.53767706 0.67917504 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78381501 0.20070424 0.55614604 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92076496 0.42921435 0.58589617 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70378254 0.43635964 0.51436037 0.75610681 0.09888873 0.35983687 0.66644437 0.10507290 0.65218340 0.50556279 0.18734401 0.33793061 0.39275070 0.14812706 0.66234315 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83450675 0.71819272 0.58579397 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88416244 0.97926881 0.59416255 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69108754 0.90693037 0.51919261 0.77352252 0.62341383 0.35978652 0.66592062 0.58435571 0.65519414 0.51748812 0.68283444 0.33422597 0.42286691 0.59341337 0.67650185 0.54914373 0.35003579 0.69323335 0.54088057 0.27048189 0.58262743 0.83046883 0.78012703 0.69940437 0.12086140 0.36627092 0.67299470 0.17726536 0.64735203 0.63016223 0.66685971 0.50689473 0.76492908 0.44342057 0.59315408 0.77145257 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 0.61430677 0.22681283 0.56029106 0.08086857 0.01477534 0.61900108 0.76885847 0.85806412 0.69490961 0.14840550 0.26965399 0.67440015 0.11959723 0.61324959 0.66111772 0.76254155 0.53020082 0.76202147 0.49962966 0.63018776 0.80409812 0.41034335 0.65063872 0.73625008 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95196457 0.85913954 14.26688478 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34510315 3.37894021 12.56639108 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23630198 5.75053912 14.46633634 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35115574 8.17757503 12.63288188 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91147597 1.19986548 14.45906368 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14397115 3.44397039 12.55881152 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94438828 6.40083002 15.26622715 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17300699 8.34304420 12.76758495 9.39711935 3.77145876 15.24794629 5.25713479 2.16022113 15.23435753 5.53444352 5.02015157 16.55786074 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94278240 1.82332296 12.94420342 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48344755 4.24539023 13.93590039 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.91040638 3.96438821 12.03202304 2.57870011 0.69806233 8.34730206 1.47260383 0.69820450 14.92102075 0.11020612 1.42343886 7.87481402 8.73022033 2.25459759 15.42706543 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71721486 6.71531801 13.22402457 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64999922 9.20564922 13.85694021 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80334262 8.40930334 12.17099603 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98456248 5.23929733 15.91149550 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63774428 1.95572634 13.02921146 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97222842 4.18240197 13.72618798 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85788228 4.25202797 12.05027015 7.36774671 0.96360343 8.43014304 6.49404720 1.02386396 15.27914400 4.92636561 1.82553998 7.91693019 3.82708850 1.44339747 15.51716337 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13170081 6.99829969 13.72379368 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.61556175 9.54230865 13.91985009 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73417814 8.83741974 12.16347833 7.53745096 6.07474385 8.42896346 6.48894362 5.69414903 15.34967865 5.04256984 6.65375729 7.83013907 4.12055049 5.78240977 15.84886886 5.35103223 3.41086075 16.24084909 5.27051336 2.63566209 13.64960899 8.09235403 7.60180742 16.38542177 1.17771216 3.56906105 15.76670447 1.72733039 6.30800533 14.76323907 6.49809441 4.93934446 17.92051371 4.32083193 5.77988316 18.07334395 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 5.98600175 2.21013680 13.12631966 0.78800922 0.14397564 14.50175922 7.49200297 8.36125137 16.28011997 1.44611068 2.62759477 15.79963091 1.16539368 5.97570024 15.48845439 7.43044888 5.16644645 17.85239515 4.86855129 6.14075119 18.83815344 3.99851691 6.34003189 17.24863127 -------------------------------------------------------------------------------------------------------- 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 : 2892 total energy-change (2. order) : 0.4240703E+04 (-0.2386139E+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 = 46159.38677768 -Hartree energ DENC = -76267.20936569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32532555 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00421795 eigenvalues EBANDS = -1924.86405493 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4240.70281695 eV energy without entropy = 4240.69859900 energy(sigma->0) = 4240.70141097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4664168E+04 (-0.4568391E+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 = 46159.38677768 -Hartree energ DENC = -76267.20936569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32532555 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01495089 eigenvalues EBANDS = -6589.04268510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.46508027 eV energy without entropy = -423.48003116 energy(sigma->0) = -423.47006390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5183674E+03 (-0.5160590E+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 = 46159.38677768 -Hartree energ DENC = -76267.20936569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32532555 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01234951 eigenvalues EBANDS = -7107.40752897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.83252552 eV energy without entropy = -941.84487503 energy(sigma->0) = -941.83664202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1248502E+02 (-0.1243750E+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 = 46159.38677768 -Hartree energ DENC = -76267.20936569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32532555 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01230427 eigenvalues EBANDS = -7119.89250098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.31754278 eV energy without entropy = -954.32984704 energy(sigma->0) = -954.32164420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4117355E+00 (-0.4111649E+00) number of electron 560.0000103 magnetization augmentation part 51.8942110 magnetization Broyden mixing: rms(total) = 0.81150E+01 rms(broyden)= 0.81095E+01 rms(prec ) = 0.84270E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -76267.20936569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32532555 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01227816 eigenvalues EBANDS = -7120.30421035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.72927825 eV energy without entropy = -954.74155641 energy(sigma->0) = -954.73337097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080264E+03 (-0.4697932E+02) number of electron 560.0000089 magnetization augmentation part 42.2610689 magnetization Broyden mixing: rms(total) = 0.37506E+01 rms(broyden)= 0.37483E+01 rms(prec ) = 0.37837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -77582.93122508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.07359245 PAW double counting = 45854.40356237 -45457.75795172 entropy T*S EENTRO = 0.01202813 eigenvalues EBANDS = -5756.60678682 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70283200 eV energy without entropy = -846.71486013 energy(sigma->0) = -846.70684138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4874883E+00 (-0.1459051E+01) number of electron 560.0000088 magnetization augmentation part 41.5704020 magnetization Broyden mixing: rms(total) = 0.14558E+01 rms(broyden)= 0.14556E+01 rms(prec ) = 0.14845E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.2770 1.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -77802.32335877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.19768742 PAW double counting = 65424.57579149 -65027.62072745 entropy T*S EENTRO = 0.01263710 eigenvalues EBANDS = -5548.16132213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21534367 eV energy without entropy = -846.22798077 energy(sigma->0) = -846.21955604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3707550E+00 (-0.9835646E-01) number of electron 560.0000088 magnetization augmentation part 41.7864842 magnetization Broyden mixing: rms(total) = 0.59506E+00 rms(broyden)= 0.59504E+00 rms(prec ) = 0.61362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 1.0859 1.0859 2.5057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -77909.79347020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10920691 PAW double counting = 75340.64169228 -74943.72849345 entropy T*S EENTRO = 0.02302534 eigenvalues EBANDS = -5444.20049818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84458863 eV energy without entropy = -845.86761398 energy(sigma->0) = -845.85226375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9988300E-01 (-0.4376804E-01) number of electron 560.0000089 magnetization augmentation part 41.7095026 magnetization Broyden mixing: rms(total) = 0.99551E-01 rms(broyden)= 0.99343E-01 rms(prec ) = 0.11692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.5047 1.3183 1.0277 1.0277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78050.55643240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05089100 PAW double counting = 83207.58721787 -82811.23873916 entropy T*S EENTRO = 0.07413640 eigenvalues EBANDS = -5308.76572801 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74470563 eV energy without entropy = -845.81884203 energy(sigma->0) = -845.76941776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.1180817E-01 (-0.8772983E-02) number of electron 560.0000084 magnetization augmentation part 41.6755008 magnetization Broyden mixing: rms(total) = 0.13755E+00 rms(broyden)= 0.13687E+00 rms(prec ) = 0.15586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 2.5057 1.4569 1.0327 1.0327 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78077.63938799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49754945 PAW double counting = 82765.83217620 -82369.44511431 entropy T*S EENTRO = 0.12067075 eigenvalues EBANDS = -5282.20274023 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73289746 eV energy without entropy = -845.85356821 energy(sigma->0) = -845.77312104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.2334301E-01 (-0.4686110E-02) number of electron 560.0000088 magnetization augmentation part 41.6758677 magnetization Broyden mixing: rms(total) = 0.95302E-01 rms(broyden)= 0.94987E-01 rms(prec ) = 0.10651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 2.5273 1.5261 1.0313 1.0313 0.3556 0.3556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78081.72184073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57708626 PAW double counting = 82656.53762654 -82260.12150419 entropy T*S EENTRO = 0.12278440 eigenvalues EBANDS = -5278.20765539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70955445 eV energy without entropy = -845.83233885 energy(sigma->0) = -845.75048259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.1367270E-02 (-0.5534631E-02) number of electron 560.0000086 magnetization augmentation part 41.6756908 magnetization Broyden mixing: rms(total) = 0.70461E-01 rms(broyden)= 0.70111E-01 rms(prec ) = 0.88089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 2.5499 1.7576 1.0311 1.0311 0.5554 0.5554 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78090.56658491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66411735 PAW double counting = 82602.26530296 -82205.82388961 entropy T*S EENTRO = 0.12311413 eigenvalues EBANDS = -5269.47419578 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70818718 eV energy without entropy = -845.83130132 energy(sigma->0) = -845.74922523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.1094727E-01 (-0.2244931E-02) number of electron 560.0000087 magnetization augmentation part 41.6790798 magnetization Broyden mixing: rms(total) = 0.46818E-01 rms(broyden)= 0.46546E-01 rms(prec ) = 0.57241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 2.5538 1.8150 1.0262 1.0262 0.7773 0.7773 0.3033 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78102.73681905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76251633 PAW double counting = 82458.67891165 -82062.18242771 entropy T*S EENTRO = 0.12706413 eigenvalues EBANDS = -5257.45043393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.69723992 eV energy without entropy = -845.82430404 energy(sigma->0) = -845.73959463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.2943305E-02 (-0.1691728E-02) number of electron 560.0000088 magnetization augmentation part 41.6824109 magnetization Broyden mixing: rms(total) = 0.26156E-01 rms(broyden)= 0.25877E-01 rms(prec ) = 0.39362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1135 2.6419 2.3752 1.0834 1.0834 0.9217 0.6565 0.6565 0.3014 0.3014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78111.49794611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81078991 PAW double counting = 82379.02855472 -81982.50369434 entropy T*S EENTRO = 0.12960776 eigenvalues EBANDS = -5248.76555722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.69429661 eV energy without entropy = -845.82390437 energy(sigma->0) = -845.73749920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.2871821E-02 (-0.9051818E-03) number of electron 560.0000088 magnetization augmentation part 41.6848018 magnetization Broyden mixing: rms(total) = 0.34283E-01 rms(broyden)= 0.33983E-01 rms(prec ) = 0.44876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 2.5017 2.4874 1.1558 1.1558 1.0595 1.0595 0.6143 0.6143 0.2914 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78129.62466497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91543563 PAW double counting = 82224.23105237 -81827.64912860 entropy T*S EENTRO = 0.13660522 eigenvalues EBANDS = -5230.80467312 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.69142479 eV energy without entropy = -845.82803001 energy(sigma->0) = -845.73695986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.2049656E-03 (-0.1241527E-02) number of electron 560.0000088 magnetization augmentation part 41.6820645 magnetization Broyden mixing: rms(total) = 0.22539E-01 rms(broyden)= 0.22222E-01 rms(prec ) = 0.29325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1214 2.6021 2.6021 1.3092 1.3092 1.0773 1.0773 0.6230 0.5773 0.5773 0.2902 0.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78137.41993265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95536521 PAW double counting = 82225.48604393 -81828.90438814 entropy T*S EENTRO = 0.13642892 eigenvalues EBANDS = -5223.04868576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.69121982 eV energy without entropy = -845.82764874 energy(sigma->0) = -845.73669613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1153753E-02 (-0.3670596E-03) number of electron 560.0000088 magnetization augmentation part 41.6823622 magnetization Broyden mixing: rms(total) = 0.98730E-02 rms(broyden)= 0.97155E-02 rms(prec ) = 0.15010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 2.5343 2.5343 2.1139 1.3477 1.0623 1.0623 0.7642 0.7642 0.5368 0.5368 0.2893 0.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78146.34028873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99014823 PAW double counting = 82223.36777560 -81826.77536293 entropy T*S EENTRO = 0.13902543 eigenvalues EBANDS = -5214.17761984 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.69237358 eV energy without entropy = -845.83139900 energy(sigma->0) = -845.73871539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2975796E-02 (-0.1772424E-03) number of electron 560.0000088 magnetization augmentation part 41.6817284 magnetization Broyden mixing: rms(total) = 0.70651E-02 rms(broyden)= 0.70381E-02 rms(prec ) = 0.10733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 3.4604 2.5963 2.1421 1.1102 1.1102 1.0285 0.9599 0.9599 0.6458 0.5689 0.5689 0.2894 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78154.67924533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01334527 PAW double counting = 82249.47903499 -81852.88572329 entropy T*S EENTRO = 0.14006065 eigenvalues EBANDS = -5205.86677034 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.69534937 eV energy without entropy = -845.83541002 energy(sigma->0) = -845.74203626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3041528E-02 (-0.8591985E-04) number of electron 560.0000088 magnetization augmentation part 41.6822940 magnetization Broyden mixing: rms(total) = 0.49525E-02 rms(broyden)= 0.49358E-02 rms(prec ) = 0.69264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 4.0006 2.6037 2.0492 1.3198 1.3198 1.1198 0.8606 0.8606 0.8852 0.7119 0.5630 0.5630 0.2894 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78162.22371514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03216823 PAW double counting = 82254.66867037 -81858.06882131 entropy T*S EENTRO = 0.14160504 eigenvalues EBANDS = -5198.35224676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.69839090 eV energy without entropy = -845.83999594 energy(sigma->0) = -845.74559258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2183739E-02 (-0.5722840E-04) number of electron 560.0000088 magnetization augmentation part 41.6822546 magnetization Broyden mixing: rms(total) = 0.54225E-02 rms(broyden)= 0.54077E-02 rms(prec ) = 0.69674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 4.4584 2.6087 2.0357 1.8803 1.1272 1.1272 0.9673 0.9673 0.8555 0.6088 0.6088 0.5771 0.5771 0.2894 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78165.49557250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03575805 PAW double counting = 82263.21209691 -81866.61416865 entropy T*S EENTRO = 0.14170670 eigenvalues EBANDS = -5195.08434382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70057464 eV energy without entropy = -845.84228134 energy(sigma->0) = -845.74781021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1436960E-02 (-0.1995036E-04) number of electron 560.0000088 magnetization augmentation part 41.6818727 magnetization Broyden mixing: rms(total) = 0.54566E-02 rms(broyden)= 0.54441E-02 rms(prec ) = 0.67514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 4.9017 2.7836 2.4523 1.3143 1.3143 1.0714 1.0714 0.9530 0.9530 0.8111 0.7072 0.7072 0.5624 0.5624 0.2894 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78167.73210619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03954781 PAW double counting = 82274.78447845 -81878.18856647 entropy T*S EENTRO = 0.14179172 eigenvalues EBANDS = -5192.85110559 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70201160 eV energy without entropy = -845.84380332 energy(sigma->0) = -845.74927551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.7212881E-03 (-0.1207489E-04) number of electron 560.0000088 magnetization augmentation part 41.6815684 magnetization Broyden mixing: rms(total) = 0.24966E-02 rms(broyden)= 0.24408E-02 rms(prec ) = 0.30048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 5.3239 2.7361 2.5000 1.7785 1.7785 1.0684 1.0684 0.9370 0.9370 0.8041 0.8041 0.6760 0.6760 0.5656 0.5656 0.2894 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78168.73738064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03995269 PAW double counting = 82283.53197384 -81886.93831532 entropy T*S EENTRO = 0.14156368 eigenvalues EBANDS = -5191.84447581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70273289 eV energy without entropy = -845.84429657 energy(sigma->0) = -845.74992078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.6844430E-03 (-0.9603857E-05) number of electron 560.0000088 magnetization augmentation part 41.6816313 magnetization Broyden mixing: rms(total) = 0.15119E-02 rms(broyden)= 0.15000E-02 rms(prec ) = 0.18818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 6.1233 2.9414 2.4685 1.6843 1.6843 1.1212 1.1212 0.9887 0.9887 0.9756 0.7768 0.7768 0.5686 0.5686 0.6037 0.6037 0.2894 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78169.89565112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04185306 PAW double counting = 82283.15297144 -81886.55925945 entropy T*S EENTRO = 0.14183219 eigenvalues EBANDS = -5190.68911211 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70341733 eV energy without entropy = -845.84524952 energy(sigma->0) = -845.75069473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2094 total energy-change (2. order) :-0.2980591E-03 (-0.2665064E-05) number of electron 560.0000088 magnetization augmentation part 41.6815297 magnetization Broyden mixing: rms(total) = 0.84745E-03 rms(broyden)= 0.84152E-03 rms(prec ) = 0.10657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 6.7233 2.9545 2.4389 1.8443 1.8443 1.4797 1.0567 1.0567 0.9375 0.9375 0.8674 0.8674 0.2894 0.2894 0.5661 0.5661 0.6698 0.6698 0.5986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78170.31633727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04179755 PAW double counting = 82283.41091082 -81886.81798043 entropy T*S EENTRO = 0.14164811 eigenvalues EBANDS = -5190.26770284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70371539 eV energy without entropy = -845.84536350 energy(sigma->0) = -845.75093143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1990163E-03 (-0.1568198E-05) number of electron 560.0000088 magnetization augmentation part 41.6814892 magnetization Broyden mixing: rms(total) = 0.68697E-03 rms(broyden)= 0.68482E-03 rms(prec ) = 0.88078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 7.2464 3.0886 2.4967 2.4035 1.9338 1.1966 1.0791 1.0791 0.9618 0.9618 1.0148 0.8318 0.8318 0.2894 0.2894 0.5663 0.5663 0.6515 0.6049 0.6049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78170.58837377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04251420 PAW double counting = 82282.41260306 -81885.81970987 entropy T*S EENTRO = 0.14159366 eigenvalues EBANDS = -5189.99649037 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70391441 eV energy without entropy = -845.84550807 energy(sigma->0) = -845.75111229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1099600E-03 (-0.6580793E-06) number of electron 560.0000088 magnetization augmentation part 41.6815084 magnetization Broyden mixing: rms(total) = 0.36150E-03 rms(broyden)= 0.36013E-03 rms(prec ) = 0.44587E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 7.4828 3.3219 2.5526 2.3080 2.0506 1.1218 1.1218 1.0158 1.0158 1.0816 1.0816 0.8209 0.8209 0.2894 0.2894 0.5664 0.5664 0.7048 0.7048 0.5968 0.5968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78170.70704231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04244718 PAW double counting = 82281.80462642 -81885.21160792 entropy T*S EENTRO = 0.14156874 eigenvalues EBANDS = -5189.87796516 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70402437 eV energy without entropy = -845.84559311 energy(sigma->0) = -845.75121395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3065985E-04 (-0.2841949E-06) number of electron 560.0000088 magnetization augmentation part 41.6815306 magnetization Broyden mixing: rms(total) = 0.28707E-03 rms(broyden)= 0.28657E-03 rms(prec ) = 0.34329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 7.6042 3.4667 2.7922 2.3716 1.9793 1.4865 1.4865 1.0212 1.0212 1.0655 1.0655 0.8336 0.8336 0.7491 0.7491 0.2894 0.2894 0.5665 0.5665 0.5934 0.5934 0.5261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78170.69886047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04212092 PAW double counting = 82281.78594556 -81885.19287807 entropy T*S EENTRO = 0.14153621 eigenvalues EBANDS = -5189.88586785 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70405503 eV energy without entropy = -845.84559124 energy(sigma->0) = -845.75123376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2309390E-04 (-0.2201939E-06) number of electron 560.0000088 magnetization augmentation part 41.6815657 magnetization Broyden mixing: rms(total) = 0.41826E-03 rms(broyden)= 0.41533E-03 rms(prec ) = 0.51922E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 7.9683 4.1783 2.8232 2.4108 1.8984 1.8984 1.3109 1.1174 1.1174 1.0499 1.0499 0.8392 0.8392 0.8535 0.8535 0.2894 0.2894 0.7565 0.5663 0.5663 0.6065 0.6065 0.5387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78170.67253574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04191681 PAW double counting = 82281.51732209 -81884.92402862 entropy T*S EENTRO = 0.14152604 eigenvalues EBANDS = -5189.91222737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70407812 eV energy without entropy = -845.84560416 energy(sigma->0) = -845.75125347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1309401E-04 (-0.1480816E-06) number of electron 560.0000088 magnetization augmentation part 41.6815575 magnetization Broyden mixing: rms(total) = 0.17816E-03 rms(broyden)= 0.17719E-03 rms(prec ) = 0.21740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 7.9288 4.2093 2.9228 2.4604 1.9645 1.9645 1.2390 1.2390 1.1769 1.0409 1.0409 0.9211 0.9211 0.8398 0.8398 0.2894 0.2894 0.7146 0.7146 0.5660 0.5660 0.5899 0.5899 0.5388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78170.66133849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04197445 PAW double counting = 82281.41462973 -81884.82136640 entropy T*S EENTRO = 0.14146663 eigenvalues EBANDS = -5189.92340580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.70409121 eV energy without entropy = -845.84555784 energy(sigma->0) = -845.75124676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1820488E-05 (-0.8164438E-07) number of electron 560.0000088 magnetization augmentation part 41.6815575 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.38677768 -Hartree energ DENC = -78170.66419771 -exchange EXHF = 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-.834E+01 -.200E+01 0.340E+00 0.327E-03 -.191E-04 0.152E-03 -.268E+02 -.462E+02 -.177E+03 0.300E+02 0.484E+02 0.182E+03 -.404E+01 -.233E+01 -.574E+01 -.778E-04 0.101E-04 0.247E-03 0.462E+02 -.758E+02 -.113E+03 -.484E+02 0.788E+02 0.110E+03 0.207E+01 -.302E+01 0.456E+01 -.101E-03 0.612E-04 0.133E-03 ----------------------------------------------------------------------------------------------- -.115E+03 -.869E+02 0.761E+02 -.711E-13 0.000E+00 0.711E-13 0.115E+03 0.870E+02 -.760E+02 0.264E-03 -.162E-02 -.392E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.021910 0.070946 -0.002339 3.61639 1.20186 7.19583 -0.069376 -0.049321 -0.000229 2.95196 0.85914 14.26688 -0.110322 -0.018498 -0.087033 0.95336 3.86737 3.50655 -0.032286 0.002260 0.087941 0.88511 3.71588 10.83686 -0.168739 0.406008 -0.707039 3.39957 3.60760 5.35624 0.011767 0.011207 0.053288 3.34510 3.37894 12.56639 0.074415 0.090573 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0.516960 8.32562 8.27961 5.30484 0.009100 -0.020089 0.104163 8.17301 8.34304 12.76758 0.041487 -0.016734 -0.036242 9.39712 3.77146 15.24795 0.049728 0.106678 -0.088323 5.25713 2.16022 15.23436 0.040983 0.091282 0.031464 5.53444 5.02015 16.55786 -0.444543 0.076214 -0.475612 0.67119 0.16173 2.42132 -0.006325 -0.014049 -0.035550 0.76780 0.29346 10.27278 -0.103976 -0.018671 -0.009292 2.91128 2.35946 6.28834 0.000378 0.032426 -0.011780 2.94278 1.82332 12.94420 -0.067147 -0.089391 -0.155606 1.47831 2.63152 2.52086 0.013299 0.004625 -0.043436 1.49556 2.70844 9.72226 -0.028602 -0.129647 -0.039115 4.04844 4.78404 6.27610 0.014735 -0.106809 -0.059607 3.48345 4.24539 13.93590 -0.091434 0.147170 0.029216 4.50654 3.02370 4.31286 0.057609 -0.024523 -0.042963 4.34341 3.66693 11.26079 -0.478438 -0.684176 1.174108 2.14386 4.25717 4.55451 -0.072483 0.019637 -0.048533 1.91041 3.96439 12.03202 0.003720 -0.047010 0.062407 2.57870 0.69806 8.34730 0.035670 -0.002385 -0.020995 1.47260 0.69820 14.92102 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0.97890 1.10553 2.51757 -0.000740 -0.005534 0.006047 1.91994 2.91559 1.70414 0.006069 -0.011213 0.020282 0.90863 5.97807 2.57133 -0.002784 -0.011879 0.011283 2.02044 7.69333 1.66475 -0.000399 -0.010649 0.037497 5.74587 0.83143 2.53578 0.000785 -0.016277 -0.011664 6.68857 2.58671 1.68167 0.000097 -0.005112 0.025351 5.74850 5.70069 2.54215 0.004962 -0.010913 0.008348 6.74205 7.43679 1.66582 0.007724 -0.014471 0.033615 5.98600 2.21014 13.12632 0.000027 -0.017037 -0.031063 0.78801 0.14398 14.50176 -0.063947 -0.044168 -0.040241 7.49200 8.36125 16.28012 0.098012 -0.040003 0.004939 1.44611 2.62759 15.79963 0.014928 -0.001484 -0.009322 1.16539 5.97570 15.48845 0.251000 -0.048151 -0.002790 7.43045 5.16645 17.85240 0.548737 0.035364 -0.217971 4.86855 6.14075 18.83815 -0.776409 -0.128553 -1.427510 3.99852 6.34003 17.24863 -0.097844 -0.056484 1.288963 ----------------------------------------------------------------------------------- total drift: 0.075616 0.073165 0.038283 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.7040930348 eV energy without entropy= -845.8455470146 energy(sigma->0) = -845.75124436 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.997 0.514 2.144 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.531 2.153 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 0.623 0.972 0.497 2.092 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.116 13 0.619 0.974 0.508 2.102 14 0.623 0.987 0.518 2.129 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.940 0.463 2.022 25 0.629 0.982 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.980 0.519 2.116 28 0.600 0.893 0.433 1.925 29 0.624 0.961 0.478 2.063 30 0.624 0.970 0.491 2.086 31 0.592 0.876 0.430 1.899 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.979 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.236 3.008 0.006 4.251 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 1.238 3.005 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.975 0.010 4.223 46 1.230 3.006 0.005 4.241 47 1.236 2.964 0.006 4.206 48 1.238 2.973 0.009 4.220 49 1.232 2.999 0.005 4.237 50 1.234 2.988 0.006 4.229 51 1.235 2.987 0.006 4.228 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 2.991 0.007 4.239 56 1.235 2.990 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 2.993 0.005 4.231 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.240 2.950 0.006 4.196 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 2.996 0.007 4.244 71 1.230 3.005 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 1.231 3.006 0.005 4.242 76 1.240 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.244 2.975 0.008 4.227 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.967 0.004 4.201 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.947 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.957 0.006 4.201 89 1.233 2.994 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.241 2.972 0.006 4.219 93 1.230 3.008 0.005 4.243 94 1.236 2.971 0.005 4.212 95 1.229 2.997 0.005 4.231 96 1.246 2.980 0.010 4.236 97 1.244 2.950 0.011 4.205 98 1.246 2.957 0.011 4.214 99 1.240 2.964 0.010 4.214 100 1.248 2.955 0.011 4.214 101 1.248 2.926 0.011 4.185 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.156 0.006 0.000 0.163 116 0.142 0.005 0.000 0.147 117 0.126 0.005 0.000 0.132 -------------------------------------------------- tot 108.07 239.24 16.08 363.38 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): 1102.994 User time (sec): 898.588 System time (sec): 204.405 Elapsed time (sec): 1103.778 Maximum memory used (kb): 952472. Average memory used (kb): N/A Minor page faults: 344728 Major page faults: 0 Voluntary context switches: 25485