./iterations/neb0_image05_iter23_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 03:08:31 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.60 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 0.344 0.348 0.537- 39 1.64 43 1.64 35 1.66 41 1.68 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 0.328 0.594 0.618- 39 1.62 99 1.63 51 1.65 94 1.68 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 0.343 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.655 0.651- 92 1.64 97 1.65 82 1.67 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.543 0.219 0.651- 95 1.62 78 1.63 96 1.66 76 1.70 31 0.573 0.516 0.708- 92 1.66 95 1.67 100 1.68 94 1.90 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 0.303 0.187 0.552- 3 1.64 7 1.66 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.357 0.440 0.596- 10 1.62 7 1.64 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.68 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 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 0.377 0.688 0.563- 14 1.62 10 1.65 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 0.944 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 0.184 0.865 0.520- 12 1.63 14 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.925 0.539 0.679- 29 1.67 24 1.69 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.200 0.556- 21 1.64 17 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 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.667 0.097 0.651- 17 1.65 30 1.70 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.148 0.662- 30 1.63 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.834 0.718 0.586- 28 1.65 24 1.67 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.886 0.978 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 0.664 0.579 0.654- 24 1.64 31 1.66 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.413 0.604 0.680- 10 1.68 31 1.90 95 0.558 0.348 0.694- 30 1.62 31 1.67 96 0.542 0.269 0.583- 110 0.98 30 1.66 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 0.169 0.646 0.627- 114 0.97 10 1.63 100 0.679 0.492 0.764- 115 0.97 31 1.68 101 0.440 0.630 0.773- 116 0.95 117 1.01 102 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 0.615 0.228 0.560- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.118 0.614 0.660- 99 0.97 115 0.772 0.526 0.767- 100 0.97 116 0.497 0.611 0.805- 101 0.95 117 0.402 0.650 0.733- 101 1.01 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 0.302572500 0.087944810 0.608741290 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343677170 0.348428020 0.537162150 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.327748480 0.594179770 0.618137780 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343350880 0.839070240 0.539041580 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813725850 0.121722180 0.616739160 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835546810 0.353101700 0.535951730 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.814330830 0.655314290 0.651376570 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838790430 0.856205980 0.544725150 0.964906590 0.387229880 0.650768910 0.542573540 0.218750320 0.651008000 0.573029620 0.515590500 0.708336490 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302577350 0.187241870 0.552234070 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357405750 0.439559050 0.595764890 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195875820 0.406790560 0.513865040 0.264636230 0.071637870 0.356300840 0.150816090 0.071849530 0.637355280 0.011309780 0.146078830 0.336132900 0.896366090 0.230768420 0.658245990 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.377230280 0.687624930 0.563332250 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374822140 0.943848230 0.591461400 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184441050 0.865031540 0.519658920 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.925215330 0.539332600 0.679043640 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783850580 0.200280890 0.555965210 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920191780 0.428773560 0.585906480 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703423490 0.436128770 0.514438370 0.756106810 0.098888730 0.359836870 0.667486120 0.097486610 0.651048190 0.505562790 0.187344010 0.337930610 0.393231430 0.148052730 0.662382280 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834127540 0.718220540 0.585632930 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886342940 0.978417690 0.593557910 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690787790 0.907193380 0.519174260 0.773522520 0.623413830 0.359786520 0.664283460 0.578762900 0.654404520 0.517488120 0.682834440 0.334225970 0.412936710 0.604370400 0.680360510 0.558203150 0.348247870 0.694021100 0.541746130 0.269363180 0.583303070 0.829795230 0.779511350 0.698882590 0.121271710 0.365870940 0.673019900 0.169494310 0.645670050 0.626799300 0.678714160 0.491528380 0.764036110 0.440471230 0.629838520 0.772598680 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 0.615009290 0.228025840 0.560012970 0.081317490 0.014684930 0.619001870 0.768123040 0.857671650 0.694933980 0.148523050 0.269122350 0.674613660 0.118125260 0.613789770 0.659845940 0.771831590 0.525715150 0.767388220 0.496693910 0.611329610 0.805025270 0.401646980 0.650263380 0.733425240 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 0.30257250 0.08794481 0.60874129 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34367717 0.34842802 0.53716215 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32774848 0.59417977 0.61813778 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34335088 0.83907024 0.53904158 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81372585 0.12172218 0.61673916 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83554681 0.35310170 0.53595173 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81433083 0.65531429 0.65137657 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83879043 0.85620598 0.54472515 0.96490659 0.38722988 0.65076891 0.54257354 0.21875032 0.65100800 0.57302962 0.51559050 0.70833649 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30257735 0.18724187 0.55223407 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35740575 0.43955905 0.59576489 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19587582 0.40679056 0.51386504 0.26463623 0.07163787 0.35630084 0.15081609 0.07184953 0.63735528 0.01130978 0.14607883 0.33613290 0.89636609 0.23076842 0.65824599 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37723028 0.68762493 0.56333225 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37482214 0.94384823 0.59146140 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18444105 0.86503154 0.51965892 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92521533 0.53933260 0.67904364 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78385058 0.20028089 0.55596521 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92019178 0.42877356 0.58590648 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70342349 0.43612877 0.51443837 0.75610681 0.09888873 0.35983687 0.66748612 0.09748661 0.65104819 0.50556279 0.18734401 0.33793061 0.39323143 0.14805273 0.66238228 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83412754 0.71822054 0.58563293 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88634294 0.97841769 0.59355791 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69078779 0.90719338 0.51917426 0.77352252 0.62341383 0.35978652 0.66428346 0.57876290 0.65440452 0.51748812 0.68283444 0.33422597 0.41293671 0.60437040 0.68036051 0.55820315 0.34824787 0.69402110 0.54174613 0.26936318 0.58330307 0.82979523 0.77951135 0.69888259 0.12127171 0.36587094 0.67301990 0.16949431 0.64567005 0.62679930 0.67871416 0.49152838 0.76403611 0.44047123 0.62983852 0.77259868 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 0.61500929 0.22802584 0.56001297 0.08131749 0.01468493 0.61900187 0.76812304 0.85767165 0.69493398 0.14852305 0.26912235 0.67461366 0.11812526 0.61378977 0.65984594 0.77183159 0.52571515 0.76738822 0.49669391 0.61132961 0.80502527 0.40164698 0.65026338 0.73342524 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94836326 0.85696237 14.26139614 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34890032 3.39519412 12.58446296 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.19368607 5.78987782 14.48153411 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34572085 8.17616892 12.62849364 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.92920507 1.18609987 14.44876768 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14183549 3.44073596 12.55610563 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.93510019 6.38559214 15.26024184 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17344236 8.34314506 12.76164650 9.40235858 3.77329186 15.24600578 5.28701020 2.13157312 15.25160710 5.58378399 5.02407882 16.59468062 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94841052 1.82454470 12.93756308 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48267600 4.28320404 13.95738920 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90867667 3.96389739 12.03866572 2.57870011 0.69806233 8.34730206 1.46960024 0.70012481 14.93175555 0.11020612 1.42343886 7.87481402 8.73447802 2.24868133 15.42117642 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.67585256 6.70043736 13.19756769 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65238688 9.19715918 13.85656841 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79725261 8.42914414 12.17440289 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.01559424 5.25542944 15.90841710 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63809088 1.95160108 13.02497503 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96664317 4.17810678 13.72642952 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85438358 4.24977830 12.05209751 7.36774671 0.96360343 8.43014304 6.50419835 0.94994072 15.25254866 4.92636561 1.82553998 7.91693019 3.83177289 1.44267318 15.51808009 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12800567 6.99857077 13.72002088 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63680924 9.53401507 13.90568478 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73125728 8.83998260 12.16304843 7.53745096 6.07474385 8.42896346 6.47299060 5.63965090 15.33117969 5.04256984 6.65375729 7.83013907 4.02378744 5.88917858 15.93926831 5.43931012 3.39343868 16.25930424 5.27894765 2.62476102 13.66543767 8.08579026 7.59580804 16.37319768 1.18171035 3.56516352 15.76729485 1.65160679 6.29161558 14.68445342 6.61360796 4.78960982 17.89959349 4.29209262 6.13734809 18.10019464 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 5.99284732 2.22195675 13.11980466 0.79238364 0.14309466 14.50177773 7.48483670 8.35742701 16.28069090 1.44725613 2.62241430 15.80463295 1.15105033 5.98096393 15.45865953 7.52097400 5.12273665 17.97812565 4.83994440 5.95699135 18.85987442 3.91377670 6.33637446 17.18245183 -------------------------------------------------------------------------------------------------------- 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 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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 1360 (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) : 0.4233039E+04 (-0.2385567E+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 = 46018.01407384 -Hartree energ DENC = -76135.83570092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73644319 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01746117 eigenvalues EBANDS = -1921.95323506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.03895862 eV energy without entropy = 4233.02149745 energy(sigma->0) = 4233.03313823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4658006E+04 (-0.4562054E+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 = 46018.01407384 -Hartree energ DENC = -76135.83570092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73644319 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01066714 eigenvalues EBANDS = -6579.95271032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.96731066 eV energy without entropy = -424.97797780 energy(sigma->0) = -424.97086638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5157164E+03 (-0.5134092E+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 = 46018.01407384 -Hartree energ DENC = -76135.83570092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73644319 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02623607 eigenvalues EBANDS = -7095.68471290 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.68374432 eV energy without entropy = -940.70998039 energy(sigma->0) = -940.69248967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1242886E+02 (-0.1238178E+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 = 46018.01407384 -Hartree energ DENC = -76135.83570092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73644319 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02626013 eigenvalues EBANDS = -7108.11359465 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.11260200 eV energy without entropy = -953.13886213 energy(sigma->0) = -953.12135538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4035264E+00 (-0.4029922E+00) number of electron 560.0000095 magnetization augmentation part 51.9086029 magnetization Broyden mixing: rms(total) = 0.80899E+01 rms(broyden)= 0.80843E+01 rms(prec ) = 0.84032E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -76135.83570092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73644319 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02625209 eigenvalues EBANDS = -7108.51711302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.51612841 eV energy without entropy = -953.54238050 energy(sigma->0) = -953.52487910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080913E+03 (-0.4709450E+02) number of electron 560.0000081 magnetization augmentation part 42.2346015 magnetization Broyden mixing: rms(total) = 0.37445E+01 rms(broyden)= 0.37422E+01 rms(prec ) = 0.37772E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1292 1.1292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77449.83994986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.52518363 PAW double counting = 45693.61252262 -45296.95305450 entropy T*S EENTRO = 0.02305212 eigenvalues EBANDS = -5746.52379506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.42479621 eV energy without entropy = -845.44784833 energy(sigma->0) = -845.43248025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4116009E+00 (-0.1440496E+01) number of electron 560.0000082 magnetization augmentation part 41.5638737 magnetization Broyden mixing: rms(total) = 0.14539E+01 rms(broyden)= 0.14537E+01 rms(prec ) = 0.14824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 1.2709 1.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77663.01606053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.36581276 PAW double counting = 65009.58368608 -64612.55911099 entropy T*S EENTRO = 0.03030419 eigenvalues EBANDS = -5544.14907169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.01319535 eV energy without entropy = -845.04349954 energy(sigma->0) = -845.02329675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3629441E+00 (-0.9224817E-01) number of electron 560.0000081 magnetization augmentation part 41.7725740 magnetization Broyden mixing: rms(total) = 0.60444E+00 rms(broyden)= 0.60437E+00 rms(prec ) = 0.62560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 1.0826 1.0826 2.4718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77768.86859826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.25493775 PAW double counting = 74765.28268582 -74368.31546490 entropy T*S EENTRO = 0.09552773 eigenvalues EBANDS = -5441.83058426 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.65025128 eV energy without entropy = -844.74577901 energy(sigma->0) = -844.68209386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) : 0.4149698E-02 (-0.3326571E-01) number of electron 560.0000083 magnetization augmentation part 41.7169539 magnetization Broyden mixing: rms(total) = 0.16335E+00 rms(broyden)= 0.16267E+00 rms(prec ) = 0.18180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.5175 1.0973 1.0973 0.5776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77907.73104628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.97311553 PAW double counting = 82338.92460915 -81942.51964190 entropy T*S EENTRO = 0.07496476 eigenvalues EBANDS = -5308.09934767 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.64610158 eV energy without entropy = -844.72106634 energy(sigma->0) = -844.67108983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.4147989E-01 (-0.2387201E-01) number of electron 560.0000080 magnetization augmentation part 41.6818808 magnetization Broyden mixing: rms(total) = 0.13288E+00 rms(broyden)= 0.13261E+00 rms(prec ) = 0.14508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 2.5193 1.1023 1.1023 0.4749 0.4749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77926.45930363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46916707 PAW double counting = 82419.69058211 -82023.30586956 entropy T*S EENTRO = 0.08192098 eigenvalues EBANDS = -5289.81236349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.60462169 eV energy without entropy = -844.68654267 energy(sigma->0) = -844.63192868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.1781304E-01 (-0.5428469E-02) number of electron 560.0000082 magnetization augmentation part 41.6714897 magnetization Broyden mixing: rms(total) = 0.10123E+00 rms(broyden)= 0.10117E+00 rms(prec ) = 0.11422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 2.5446 1.1270 1.1270 0.8414 0.8414 0.4768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77930.58119060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.53849108 PAW double counting = 82320.29315089 -81923.88024075 entropy T*S EENTRO = 0.09267262 eigenvalues EBANDS = -5285.78093672 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58680865 eV energy without entropy = -844.67948128 energy(sigma->0) = -844.61769953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) : 0.2200176E-01 (-0.2583033E-02) number of electron 560.0000078 magnetization augmentation part 41.6748021 magnetization Broyden mixing: rms(total) = 0.11037E+00 rms(broyden)= 0.10990E+00 rms(prec ) = 0.12662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0828 2.5451 1.1382 1.1382 0.9695 0.9695 0.5650 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77944.15319065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.66156647 PAW double counting = 82116.08341231 -81719.58366072 entropy T*S EENTRO = 0.13018815 eigenvalues EBANDS = -5272.43436730 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.56480690 eV energy without entropy = -844.69499505 energy(sigma->0) = -844.60820295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.1537325E-01 (-0.3976969E-02) number of electron 560.0000080 magnetization augmentation part 41.6763536 magnetization Broyden mixing: rms(total) = 0.52477E-01 rms(broyden)= 0.51779E-01 rms(prec ) = 0.62576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0535 2.5491 1.4460 0.9771 0.9771 0.8823 0.8823 0.4483 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77947.31497141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.70922661 PAW double counting = 82016.03796696 -81619.50752465 entropy T*S EENTRO = 0.12993097 eigenvalues EBANDS = -5269.33530696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54943364 eV energy without entropy = -844.67936462 energy(sigma->0) = -844.59274397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.1768450E-02 (-0.2864487E-02) number of electron 560.0000080 magnetization augmentation part 41.6723729 magnetization Broyden mixing: rms(total) = 0.36903E-01 rms(broyden)= 0.36794E-01 rms(prec ) = 0.46796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 2.5366 1.7854 0.9338 0.9338 1.0277 1.0277 0.5647 0.4455 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77958.32936509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.83488286 PAW double counting = 81882.96852274 -81486.41288118 entropy T*S EENTRO = 0.13572092 eigenvalues EBANDS = -5258.47579027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54766519 eV energy without entropy = -844.68338611 energy(sigma->0) = -844.59290550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3349234E-02 (-0.7609670E-03) number of electron 560.0000081 magnetization augmentation part 41.6696251 magnetization Broyden mixing: rms(total) = 0.23718E-01 rms(broyden)= 0.23609E-01 rms(prec ) = 0.34602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 2.5447 2.1607 1.1308 1.1308 1.0107 0.9024 0.9024 0.4798 0.4798 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77968.51454414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.93592941 PAW double counting = 81752.63361065 -81356.05385196 entropy T*S EENTRO = 0.13951516 eigenvalues EBANDS = -5248.41621991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54431596 eV energy without entropy = -844.68383112 energy(sigma->0) = -844.59082101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) :-0.1031921E-02 (-0.2230637E-02) number of electron 560.0000081 magnetization augmentation part 41.6707559 magnetization Broyden mixing: rms(total) = 0.52993E-01 rms(broyden)= 0.52635E-01 rms(prec ) = 0.66047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0749 2.5206 2.3952 1.0879 1.0879 1.0504 1.0504 0.7818 0.7818 0.4087 0.4087 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77981.91172004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01417989 PAW double counting = 81641.47424787 -81244.85541421 entropy T*S EENTRO = 0.14056107 eigenvalues EBANDS = -5235.13844729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54534788 eV energy without entropy = -844.68590895 energy(sigma->0) = -844.59220157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3053001E-02 (-0.1002797E-02) number of electron 560.0000081 magnetization augmentation part 41.6706526 magnetization Broyden mixing: rms(total) = 0.21178E-01 rms(broyden)= 0.20470E-01 rms(prec ) = 0.27881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0416 2.5647 2.5647 0.9695 0.9695 1.1063 1.1063 0.8778 0.8778 0.4490 0.4490 0.2498 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77987.96406434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05781200 PAW double counting = 81610.76473354 -81214.14020178 entropy T*S EENTRO = 0.14429385 eigenvalues EBANDS = -5229.13611299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54229488 eV energy without entropy = -844.68658873 energy(sigma->0) = -844.59039283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.1304059E-02 (-0.6334436E-03) number of electron 560.0000081 magnetization augmentation part 41.6702183 magnetization Broyden mixing: rms(total) = 0.15428E-01 rms(broyden)= 0.15308E-01 rms(prec ) = 0.21125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0659 2.8730 2.5605 0.9920 0.9920 1.1096 1.1096 1.0711 1.0711 0.5954 0.4855 0.4113 0.2501 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -77993.91419553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08171033 PAW double counting = 81591.19854613 -81194.56309699 entropy T*S EENTRO = 0.14403083 eigenvalues EBANDS = -5223.22183855 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54359894 eV energy without entropy = -844.68762977 energy(sigma->0) = -844.59160922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.2295344E-02 (-0.2141200E-03) number of electron 560.0000081 magnetization augmentation part 41.6708528 magnetization Broyden mixing: rms(total) = 0.23534E-01 rms(broyden)= 0.23498E-01 rms(prec ) = 0.28396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0906 3.0825 2.5702 1.5974 0.9743 0.9743 0.9892 0.9892 1.0288 1.0288 0.5246 0.5246 0.2499 0.3674 0.3674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78001.24955836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10663296 PAW double counting = 81590.75620256 -81194.11252017 entropy T*S EENTRO = 0.14441848 eigenvalues EBANDS = -5215.92231459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54589428 eV energy without entropy = -844.69031277 energy(sigma->0) = -844.59403378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1943160E-02 (-0.1559364E-03) number of electron 560.0000081 magnetization augmentation part 41.6708321 magnetization Broyden mixing: rms(total) = 0.77393E-02 rms(broyden)= 0.75845E-02 rms(prec ) = 0.10227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 3.6255 2.5830 2.0675 0.9750 0.9750 1.0441 1.0441 1.0510 0.9465 0.9465 0.5110 0.5110 0.2499 0.3653 0.3653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78007.36872901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12211230 PAW double counting = 81608.90103843 -81212.25837835 entropy T*S EENTRO = 0.14607581 eigenvalues EBANDS = -5209.82120147 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54783744 eV energy without entropy = -844.69391326 energy(sigma->0) = -844.59652938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3201454E-02 (-0.1181047E-03) number of electron 560.0000081 magnetization augmentation part 41.6701243 magnetization Broyden mixing: rms(total) = 0.67017E-02 rms(broyden)= 0.65856E-02 rms(prec ) = 0.82289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 4.4260 2.6461 2.4193 0.9800 0.9800 1.2350 1.0865 1.0865 0.9726 0.9726 0.6046 0.5057 0.5057 0.2499 0.3654 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78012.95047635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13680114 PAW double counting = 81632.43829805 -81235.79931647 entropy T*S EENTRO = 0.14689999 eigenvalues EBANDS = -5204.25449008 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55103890 eV energy without entropy = -844.69793888 energy(sigma->0) = -844.60000556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1847375E-02 (-0.4056968E-04) number of electron 560.0000081 magnetization augmentation part 41.6695095 magnetization Broyden mixing: rms(total) = 0.54180E-02 rms(broyden)= 0.54128E-02 rms(prec ) = 0.62025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 4.7033 2.6803 2.4989 0.9524 0.9524 1.1429 1.1009 1.1009 0.9978 0.9978 0.7428 0.7428 0.4884 0.4884 0.2499 0.3648 0.3648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78015.96693634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14358803 PAW double counting = 81645.77957337 -81249.14316963 entropy T*S EENTRO = 0.14690069 eigenvalues EBANDS = -5201.24408722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55288627 eV energy without entropy = -844.69978696 energy(sigma->0) = -844.60185317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6546269E-03 (-0.1663687E-04) number of electron 560.0000081 magnetization augmentation part 41.6700227 magnetization Broyden mixing: rms(total) = 0.25992E-02 rms(broyden)= 0.25788E-02 rms(prec ) = 0.30830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 5.2935 2.7032 2.4406 0.9715 0.9715 0.9633 0.9633 1.1671 1.1671 1.0612 1.0612 0.7948 0.7948 0.4969 0.4969 0.2499 0.3652 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78016.87313796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14188653 PAW double counting = 81649.81232854 -81253.17595602 entropy T*S EENTRO = 0.14679553 eigenvalues EBANDS = -5200.33670235 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55354090 eV energy without entropy = -844.70033642 energy(sigma->0) = -844.60247274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.5555664E-03 (-0.1058842E-04) number of electron 560.0000081 magnetization augmentation part 41.6696761 magnetization Broyden mixing: rms(total) = 0.30152E-02 rms(broyden)= 0.29959E-02 rms(prec ) = 0.37089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 5.9480 2.7181 2.5258 1.6211 1.1931 1.1931 0.9622 0.9622 1.0543 1.0543 0.9455 0.8396 0.8396 0.7454 0.4967 0.4967 0.2499 0.3652 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78017.67957632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14267524 PAW double counting = 81648.59207669 -81251.95607850 entropy T*S EENTRO = 0.14662409 eigenvalues EBANDS = -5199.53106251 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55409647 eV energy without entropy = -844.70072056 energy(sigma->0) = -844.60297116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.4554406E-03 (-0.4733840E-05) number of electron 560.0000081 magnetization augmentation part 41.6697622 magnetization Broyden mixing: rms(total) = 0.88786E-03 rms(broyden)= 0.85969E-03 rms(prec ) = 0.10961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 6.9978 3.1171 2.5586 2.2287 0.9577 0.9577 1.0298 1.0298 1.2108 1.2108 1.0840 0.8777 0.8777 0.7986 0.6845 0.4971 0.4971 0.2499 0.3652 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78018.35497650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14212897 PAW double counting = 81648.86831801 -81252.23215008 entropy T*S EENTRO = 0.14670729 eigenvalues EBANDS = -5198.85582444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55455191 eV energy without entropy = -844.70125920 energy(sigma->0) = -844.60345434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2229 total energy-change (2. order) :-0.2566615E-03 (-0.1871480E-05) number of electron 560.0000081 magnetization augmentation part 41.6698459 magnetization Broyden mixing: rms(total) = 0.60695E-03 rms(broyden)= 0.60015E-03 rms(prec ) = 0.72375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 7.3797 3.0859 2.5692 2.5692 0.9596 0.9596 1.0568 1.0568 1.2317 1.1128 1.1128 0.9415 0.9415 0.8726 0.8726 0.6479 0.4971 0.4971 0.2499 0.3652 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78018.66417108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14095303 PAW double counting = 81648.82570654 -81252.18968701 entropy T*S EENTRO = 0.14660928 eigenvalues EBANDS = -5198.54546416 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55480857 eV energy without entropy = -844.70141785 energy(sigma->0) = -844.60367833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.6473561E-04 (-0.1211077E-05) number of electron 560.0000081 magnetization augmentation part 41.6698126 magnetization Broyden mixing: rms(total) = 0.92144E-03 rms(broyden)= 0.91627E-03 rms(prec ) = 0.11047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 7.4833 3.2928 2.6256 2.5353 1.4180 1.1842 1.1842 0.9614 0.9614 1.0256 1.0256 1.0572 1.0572 0.8261 0.8261 0.6763 0.6763 0.4971 0.4971 0.2499 0.3652 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78018.67742825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14160012 PAW double counting = 81647.45976636 -81250.82367075 entropy T*S EENTRO = 0.14648886 eigenvalues EBANDS = -5198.53287447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55487330 eV energy without entropy = -844.70136216 energy(sigma->0) = -844.60370292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3370900E-04 (-0.4193939E-06) number of electron 560.0000081 magnetization augmentation part 41.6698023 magnetization Broyden mixing: rms(total) = 0.46177E-03 rms(broyden)= 0.46035E-03 rms(prec ) = 0.52144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 7.6613 3.4838 2.4935 2.4107 2.4107 1.1168 1.1168 0.9579 0.9579 0.9895 0.9895 1.1825 1.0751 1.0751 0.8116 0.8116 0.7468 0.6993 0.4971 0.4971 0.2499 0.3652 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78018.68711336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14176228 PAW double counting = 81647.33561500 -81250.69958142 entropy T*S EENTRO = 0.14648606 eigenvalues EBANDS = -5198.52332040 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55490701 eV energy without entropy = -844.70139307 energy(sigma->0) = -844.60373570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1815002E-04 (-0.3316670E-06) number of electron 560.0000081 magnetization augmentation part 41.6697726 magnetization Broyden mixing: rms(total) = 0.30039E-03 rms(broyden)= 0.29389E-03 rms(prec ) = 0.35590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 7.9078 4.2811 2.7093 2.5758 2.1879 1.2644 1.2644 0.9576 0.9576 1.0035 1.0035 1.1433 1.0401 1.0401 0.9784 0.8431 0.8431 0.7627 0.6910 0.4971 0.4971 0.2499 0.3652 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78018.68935927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14206193 PAW double counting = 81647.35466709 -81250.71875530 entropy T*S EENTRO = 0.14647784 eigenvalues EBANDS = -5198.52126228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55492516 eV energy without entropy = -844.70140300 energy(sigma->0) = -844.60375111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.6961840E-05 (-0.1261195E-06) number of electron 560.0000081 magnetization augmentation part 41.6697726 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46018.01407384 -Hartree energ DENC = -78018.68907665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14204191 PAW double counting = 81647.08136034 -81250.44535878 entropy T*S EENTRO = 0.14643981 eigenvalues EBANDS = -5198.52158359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55493212 eV energy without entropy = -844.70137193 energy(sigma->0) = -844.60374539 -------------------------------------------------------------------------------------------------------- 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 -90.1100 2 -90.1180 3 -90.1384 4 -89.9073 5 -89.9658 6 -90.1017 7 -90.3187 8 -90.0337 9 -90.0641 10 -89.9256 11 -89.9061 12 -90.2492 13 -90.0992 14 -90.1164 15 -90.2400 16 -90.0782 17 -91.0260 18 -89.9108 19 -90.1989 20 -90.0671 21 -90.3115 22 -90.0253 23 -89.9911 24 -90.6018 25 -89.9113 26 -90.3689 27 -90.0780 28 -91.0512 29 -90.6762 30 -90.5413 31 -91.0712 32 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-.785E+01 -.270E+01 -.906E+00 0.339E-03 0.758E-04 -.386E-04 -.336E+02 0.975E+00 -.184E+03 0.388E+02 -.237E+01 0.192E+03 -.500E+01 0.181E+01 -.696E+01 -.254E-05 -.476E-04 0.591E-04 0.509E+02 -.531E+02 -.114E+03 -.540E+02 0.550E+02 0.108E+03 0.247E+01 -.149E+01 0.440E+01 -.115E-03 -.631E-05 -.262E-03 ----------------------------------------------------------------------------------------------- -.102E+03 -.757E+02 0.550E+02 0.846E-12 0.000E+00 0.156E-12 0.102E+03 0.757E+02 -.549E+02 -.124E-02 -.129E-02 0.205E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.025588 0.037786 0.010241 3.61639 1.20186 7.19583 -0.062696 -0.047946 0.011934 2.94836 0.85696 14.26140 0.142140 -0.000257 0.179781 0.95336 3.86737 3.50655 -0.025910 -0.003310 0.083382 0.88511 3.71588 10.83686 -0.087771 0.395567 -0.607141 3.39957 3.60760 5.35624 0.011425 0.009212 0.062163 3.34890 3.39519 12.58446 0.160877 0.165418 0.065823 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.5549321236 eV energy without entropy= -844.7013719326 energy(sigma->0) = -844.60374539 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.985 0.502 2.118 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.603 0.918 0.465 1.987 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.958 0.477 2.058 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.974 0.508 2.102 14 0.625 0.990 0.519 2.134 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.473 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.616 0.924 0.447 1.987 25 0.629 0.983 0.501 2.112 26 0.616 0.966 0.503 2.084 27 0.617 0.981 0.519 2.116 28 0.600 0.895 0.436 1.931 29 0.623 0.955 0.473 2.051 30 0.620 0.950 0.471 2.041 31 0.592 0.829 0.381 1.802 32 1.239 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 1.238 2.971 0.006 4.214 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.234 3.000 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.238 3.001 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.240 2.969 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.988 0.006 4.229 51 1.237 2.986 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.242 2.986 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.943 0.006 4.191 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.990 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 2.996 0.007 4.244 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.242 2.940 0.006 4.188 77 1.231 3.005 0.005 4.241 78 1.243 2.968 0.007 4.219 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 2.966 0.004 4.199 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.950 0.005 4.188 87 1.229 3.008 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.993 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 2.962 0.006 4.211 93 1.230 3.008 0.005 4.243 94 1.242 2.925 0.005 4.172 95 1.228 2.982 0.004 4.215 96 1.245 2.977 0.010 4.232 97 1.244 2.948 0.011 4.202 98 1.246 2.956 0.011 4.213 99 1.244 2.961 0.010 4.216 100 1.240 2.952 0.009 4.201 101 1.224 3.001 0.008 4.233 102 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 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.151 0.006 0.000 0.158 116 0.149 0.006 0.000 0.156 117 0.124 0.008 0.000 0.132 -------------------------------------------------- tot 108.04 239.04 15.94 363.02 total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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): 1072.509 User time (sec): 855.512 System time (sec): 216.997 Elapsed time (sec): 1073.348 Maximum memory used (kb): 953076. Average memory used (kb): N/A Minor page faults: 339592 Major page faults: 0 Voluntary context switches: 26528