iterations/neb0_image05_iter15_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 00:18:06 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 0.343 0.348 0.537- 43 1.64 39 1.65 35 1.66 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 0.326 0.594 0.617- 39 1.62 99 1.64 51 1.64 94 1.71 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 59 1.63 88 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.840 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 0.814 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 0.818 0.656 0.651- 97 1.64 92 1.65 82 1.67 62 1.68 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 1.64 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.543 0.215 0.650- 95 1.63 78 1.63 96 1.65 76 1.68 31 0.575 0.512 0.707- 92 1.68 95 1.69 100 1.71 94 1.97 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 0.439 0.595- 10 1.62 7 1.65 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 1.60 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 0.230 0.658- 17 1.65 29 1.68 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 0.687 0.563- 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 0.944 0.592- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 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 0.926 0.539 0.679- 29 1.67 24 1.68 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 0.668 0.097 0.651- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.149 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 0.833 0.719 0.585- 28 1.64 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 1.71 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 0.668 0.577 0.653- 24 1.65 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.409 0.607 0.681- 10 1.71 31 1.97 95 0.563 0.342 0.694- 30 1.63 31 1.69 96 0.542 0.270 0.583- 110 0.98 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.167 0.646 0.626- 114 0.98 10 1.64 100 0.684 0.487 0.764- 115 0.98 31 1.71 101 0.438 0.636 0.777- 116 0.94 117 1.21 102 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 0.082 0.015 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.675- 98 0.98 114 0.118 0.613 0.660- 99 0.98 115 0.777 0.524 0.769- 100 0.98 116 0.499 0.606 0.806- 101 0.94 117 0.383 0.668 0.732- 101 1.21 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 0.302847210 0.088310610 0.608884590 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343050500 0.347682320 0.536657210 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.325502600 0.594043340 0.617069270 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343151130 0.839663080 0.538972760 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813927100 0.121625210 0.616686200 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835603420 0.353049410 0.535961470 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.817554510 0.656463820 0.651343130 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838834060 0.855872090 0.544743470 0.964860980 0.387240940 0.650711130 0.543222970 0.215007830 0.650190010 0.575426400 0.511752270 0.707278420 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302685200 0.187056450 0.552329210 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357079310 0.439254290 0.595418560 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195742520 0.406713430 0.513794040 0.264636230 0.071637870 0.356300840 0.151313280 0.071806080 0.637386450 0.011309780 0.146078830 0.336132900 0.896418350 0.230428770 0.658181260 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.376797440 0.687246130 0.562700170 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374920080 0.944037950 0.591561200 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184288860 0.865154190 0.519623880 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.925700300 0.539205200 0.678859520 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783636260 0.200261400 0.555983910 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920003930 0.428511450 0.585892730 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703361930 0.436047520 0.514487020 0.756106810 0.098888730 0.359836870 0.668182200 0.096918420 0.650986840 0.505562790 0.187344010 0.337930610 0.392846190 0.148751660 0.662418810 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.833411660 0.718572140 0.585435260 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886244430 0.978139470 0.593553170 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690728980 0.907095560 0.519197950 0.773522520 0.623413830 0.359786520 0.667675380 0.577420980 0.653067290 0.517488120 0.682834440 0.334225970 0.408990230 0.607218110 0.680855240 0.563336870 0.341908380 0.694474900 0.541978870 0.269898670 0.583415060 0.829520000 0.779694150 0.698888660 0.121278700 0.366012100 0.673126880 0.167063050 0.646024730 0.626065060 0.683550400 0.487436760 0.764068720 0.437950430 0.635936280 0.776817720 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 0.614894750 0.228167120 0.560175000 0.081739420 0.014832520 0.619046500 0.767968180 0.857709080 0.694898520 0.148383170 0.269133410 0.674640030 0.118297830 0.613488440 0.659821960 0.776566920 0.523804730 0.769094480 0.499037170 0.606081880 0.805541950 0.383284600 0.667603460 0.732494940 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 0.30284721 0.08831061 0.60888459 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34305050 0.34768232 0.53665721 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32550260 0.59404334 0.61706927 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34315113 0.83966308 0.53897276 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81392710 0.12162521 0.61668620 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83560342 0.35304941 0.53596147 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81755451 0.65646382 0.65134313 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83883406 0.85587209 0.54474347 0.96486098 0.38724094 0.65071113 0.54322297 0.21500783 0.65019001 0.57542640 0.51175227 0.70727842 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30268520 0.18705645 0.55232921 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35707931 0.43925429 0.59541856 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19574252 0.40671343 0.51379404 0.26463623 0.07163787 0.35630084 0.15131328 0.07180608 0.63738645 0.01130978 0.14607883 0.33613290 0.89641835 0.23042877 0.65818126 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37679744 0.68724613 0.56270017 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37492008 0.94403795 0.59156120 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18428886 0.86515419 0.51962388 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92570030 0.53920520 0.67885952 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78363626 0.20026140 0.55598391 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92000393 0.42851145 0.58589273 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70336193 0.43604752 0.51448702 0.75610681 0.09888873 0.35983687 0.66818220 0.09691842 0.65098684 0.50556279 0.18734401 0.33793061 0.39284619 0.14875166 0.66241881 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83341166 0.71857214 0.58543526 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88624443 0.97813947 0.59355317 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69072898 0.90709556 0.51919795 0.77352252 0.62341383 0.35978652 0.66767538 0.57742098 0.65306729 0.51748812 0.68283444 0.33422597 0.40899023 0.60721811 0.68085524 0.56333687 0.34190838 0.69447490 0.54197887 0.26989867 0.58341506 0.82952000 0.77969415 0.69888866 0.12127870 0.36601210 0.67312688 0.16706305 0.64602473 0.62606506 0.68355040 0.48743676 0.76406872 0.43795043 0.63593628 0.77681772 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 0.61489475 0.22816712 0.56017500 0.08173942 0.01483252 0.61904650 0.76796818 0.85770908 0.69489852 0.14838317 0.26913341 0.67464003 0.11829783 0.61348844 0.65982196 0.77656692 0.52380473 0.76909448 0.49903717 0.60608188 0.80554195 0.38328460 0.66760346 0.73249494 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95104013 0.86052684 14.26475333 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34279385 3.38792778 12.57263339 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.17180150 5.78854840 14.45650140 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34377442 8.18194574 12.62688135 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.93116612 1.18515497 14.44752695 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14238712 3.44022643 12.55633381 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.96651276 6.39679353 15.25945842 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17386751 8.33989152 12.76207570 9.40191414 3.77339964 15.24465213 5.29333845 2.09510510 15.23244349 5.60713898 4.98667788 16.56989249 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94946145 1.82273791 12.93979199 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47949506 4.28023436 13.94927549 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90737775 3.96314581 12.03700236 2.57870011 0.69806233 8.34730206 1.47444502 0.69970142 14.93248579 0.11020612 1.42343886 7.87481402 8.73498726 2.24537167 15.41965994 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.67163483 6.69674621 13.18275952 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65334123 9.19900788 13.85890649 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79576962 8.43033928 12.17358198 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.02031995 5.25418801 15.90410360 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63600248 1.95141117 13.02541313 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96481270 4.17555269 13.72610739 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85378372 4.24898657 12.05323727 7.36774671 0.96360343 8.43014304 6.51098118 0.94440410 15.25111137 4.92636561 1.82553998 7.91693019 3.82801899 1.44948378 15.51893591 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12102991 7.00199688 13.71538993 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63584932 9.53130400 13.90557373 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73068421 8.83902941 12.16360343 7.53745096 6.07474385 8.42896346 6.50604256 5.62657480 15.29985149 5.04256984 6.65375729 7.83013907 3.98533168 5.91692757 15.95085869 5.48933473 3.33166467 16.26993573 5.28121554 2.62997901 13.66806133 8.08310833 7.59758930 16.37333988 1.18177846 3.56653903 15.76980114 1.62791582 6.29507170 14.66725188 6.66073383 4.74973977 17.90035747 4.26752913 6.19676661 18.19903696 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 5.99173121 2.22333343 13.12360064 0.79649507 0.14453282 14.50282331 7.48332770 8.35779174 16.27986016 1.44589309 2.62252207 15.80525074 1.15273191 5.97802768 15.45809774 7.56711657 5.10412091 18.01809937 4.86277788 5.90585578 18.87197903 3.73484779 6.50534175 17.16065706 -------------------------------------------------------------------------------------------------------- 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 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) : 0.4226656E+04 (-0.2384890E+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 = 45942.70834831 -Hartree energ DENC = -76070.62285193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.08743785 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02590284 eigenvalues EBANDS = -1917.60261901 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.65613446 eV energy without entropy = 4226.63023162 energy(sigma->0) = 4226.64750018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4651852E+04 (-0.4556382E+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 = 45942.70834831 -Hartree energ DENC = -76070.62285193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.08743785 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02144111 eigenvalues EBANDS = -6569.44975107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.19545933 eV energy without entropy = -425.21690043 energy(sigma->0) = -425.20260636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147512E+03 (-0.5124310E+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 = 45942.70834831 -Hartree energ DENC = -76070.62285193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.08743785 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02510133 eigenvalues EBANDS = -7084.20458055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -939.94662859 eV energy without entropy = -939.97172992 energy(sigma->0) = -939.95499570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1239685E+02 (-0.1235171E+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 = 45942.70834831 -Hartree energ DENC = -76070.62285193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.08743785 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02519678 eigenvalues EBANDS = -7096.60153028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.34348286 eV energy without entropy = -952.36867964 energy(sigma->0) = -952.35188179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3973458E+00 (-0.3968433E+00) number of electron 560.0000266 magnetization augmentation part 51.8683386 magnetization Broyden mixing: rms(total) = 0.80860E+01 rms(broyden)= 0.80804E+01 rms(prec ) = 0.83997E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -76070.62285193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.08743785 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02524646 eigenvalues EBANDS = -7096.99892573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.74082864 eV energy without entropy = -952.76607510 energy(sigma->0) = -952.74924412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080134E+03 (-0.4718645E+02) number of electron 560.0000227 magnetization augmentation part 42.1668949 magnetization Broyden mixing: rms(total) = 0.37390E+01 rms(broyden)= 0.37366E+01 rms(prec ) = 0.37715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 1.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77378.21192428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.83977247 PAW double counting = 45666.94038788 -45270.21981541 entropy T*S EENTRO = 0.02315733 eigenvalues EBANDS = -5741.52450033 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.72740305 eV energy without entropy = -844.75056038 energy(sigma->0) = -844.73512216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.4005527E+00 (-0.1429808E+01) number of electron 560.0000227 magnetization augmentation part 41.5229843 magnetization Broyden mixing: rms(total) = 0.14563E+01 rms(broyden)= 0.14561E+01 rms(prec ) = 0.14844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 1.2717 1.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77584.14539055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.46908664 PAW double counting = 64878.67486366 -64481.51931065 entropy T*S EENTRO = 0.02524443 eigenvalues EBANDS = -5546.25686314 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.32685031 eV energy without entropy = -844.35209474 energy(sigma->0) = -844.33526512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3237099E+00 (-0.9442690E-01) number of electron 560.0000227 magnetization augmentation part 41.7221677 magnetization Broyden mixing: rms(total) = 0.59844E+00 rms(broyden)= 0.59841E+00 rms(prec ) = 0.61582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 1.0828 1.0828 2.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77686.06955836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.41091869 PAW double counting = 74710.57794633 -74313.49303946 entropy T*S EENTRO = 0.02462585 eigenvalues EBANDS = -5447.87955278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.00314043 eV energy without entropy = -844.02776628 energy(sigma->0) = -844.01134905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4708824E-01 (-0.4115557E-01) number of electron 560.0000226 magnetization augmentation part 41.6524948 magnetization Broyden mixing: rms(total) = 0.85916E-01 rms(broyden)= 0.85870E-01 rms(prec ) = 0.97450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 2.5192 1.3422 1.0281 1.0281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77815.09294040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.20321126 PAW double counting = 82472.61153653 -82076.07546417 entropy T*S EENTRO = 0.02528579 eigenvalues EBANDS = -5324.05320050 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95605219 eV energy without entropy = -843.98133798 energy(sigma->0) = -843.96448079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.7570392E-04 (-0.6564188E-02) number of electron 560.0000226 magnetization augmentation part 41.6134696 magnetization Broyden mixing: rms(total) = 0.59168E-01 rms(broyden)= 0.59138E-01 rms(prec ) = 0.68623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 2.5588 1.5975 1.0097 1.0097 0.7232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77839.96861918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.74604556 PAW double counting = 82084.13738581 -81687.57232341 entropy T*S EENTRO = 0.02555213 eigenvalues EBANDS = -5299.74953670 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95597649 eV energy without entropy = -843.98152861 energy(sigma->0) = -843.96449386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.4007238E-02 (-0.6922825E-03) number of electron 560.0000226 magnetization augmentation part 41.6245432 magnetization Broyden mixing: rms(total) = 0.32716E-01 rms(broyden)= 0.32706E-01 rms(prec ) = 0.42942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.5033 2.2758 1.0293 1.0293 0.9762 0.9762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77853.86613722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.89222104 PAW double counting = 81873.96728247 -81477.31939689 entropy T*S EENTRO = 0.02553002 eigenvalues EBANDS = -5286.07698796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95196925 eV energy without entropy = -843.97749927 energy(sigma->0) = -843.96047926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.3845381E-02 (-0.5716592E-03) number of electron 560.0000226 magnetization augmentation part 41.6239522 magnetization Broyden mixing: rms(total) = 0.12003E-01 rms(broyden)= 0.11988E-01 rms(prec ) = 0.22587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 2.8649 2.5038 1.1393 1.1393 0.9399 0.8863 0.8863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77873.78418152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.04988244 PAW double counting = 81533.12305474 -81136.40628740 entropy T*S EENTRO = 0.02569948 eigenvalues EBANDS = -5266.38181090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.94812387 eV energy without entropy = -843.97382335 energy(sigma->0) = -843.95669036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1519042E-03 (-0.4140574E-03) number of electron 560.0000226 magnetization augmentation part 41.6287028 magnetization Broyden mixing: rms(total) = 0.13250E-01 rms(broyden)= 0.13236E-01 rms(prec ) = 0.18673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 3.0921 2.5324 1.0756 1.0756 1.1548 1.1548 0.8303 0.8303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77888.25969152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13066363 PAW double counting = 81451.71219850 -81054.95144513 entropy T*S EENTRO = 0.02568650 eigenvalues EBANDS = -5252.03120705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.94827577 eV energy without entropy = -843.97396227 energy(sigma->0) = -843.95683794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2507561E-02 (-0.2354275E-03) number of electron 560.0000226 magnetization augmentation part 41.6277219 magnetization Broyden mixing: rms(total) = 0.96767E-02 rms(broyden)= 0.96684E-02 rms(prec ) = 0.13287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 3.1600 2.5248 1.7219 1.0172 1.0172 1.0122 0.9100 0.8950 0.8950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77898.08039878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.17144003 PAW double counting = 81474.16560147 -81077.40016715 entropy T*S EENTRO = 0.02574622 eigenvalues EBANDS = -5242.25852443 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95078333 eV energy without entropy = -843.97652956 energy(sigma->0) = -843.95936541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3443900E-02 (-0.6224006E-04) number of electron 560.0000226 magnetization augmentation part 41.6264330 magnetization Broyden mixing: rms(total) = 0.46671E-02 rms(broyden)= 0.46645E-02 rms(prec ) = 0.74877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6688 4.6327 2.7704 2.4621 1.0594 1.0594 1.0711 1.0711 0.8912 0.8355 0.8355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77905.90211342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19503740 PAW double counting = 81550.67821108 -81153.91918048 entropy T*S EENTRO = 0.02575305 eigenvalues EBANDS = -5234.45745416 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95422723 eV energy without entropy = -843.97998029 energy(sigma->0) = -843.96281158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3780491E-02 (-0.8746709E-04) number of electron 560.0000226 magnetization augmentation part 41.6249317 magnetization Broyden mixing: rms(total) = 0.35827E-02 rms(broyden)= 0.35793E-02 rms(prec ) = 0.43646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7196 5.5379 2.8038 2.4964 1.0426 1.0426 1.2702 0.9649 0.9649 1.0664 0.8631 0.8631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77914.66834296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21881839 PAW double counting = 81592.67366980 -81195.91911410 entropy T*S EENTRO = 0.02576403 eigenvalues EBANDS = -5225.71432219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95800772 eV energy without entropy = -843.98377176 energy(sigma->0) = -843.96659574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1359124E-02 (-0.2591843E-04) number of electron 560.0000226 magnetization augmentation part 41.6246500 magnetization Broyden mixing: rms(total) = 0.26104E-02 rms(broyden)= 0.26086E-02 rms(prec ) = 0.30716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6477 5.7660 2.7941 2.4834 1.5092 1.0335 1.0335 0.9607 0.9607 0.9865 0.9865 0.8108 0.4469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77916.32643620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21828069 PAW double counting = 81582.81412819 -81186.06101003 entropy T*S EENTRO = 0.02576587 eigenvalues EBANDS = -5224.05561465 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95936685 eV energy without entropy = -843.98513272 energy(sigma->0) = -843.96795547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.5512670E-03 (-0.3473709E-05) number of electron 560.0000226 magnetization augmentation part 41.6248004 magnetization Broyden mixing: rms(total) = 0.16703E-02 rms(broyden)= 0.16699E-02 rms(prec ) = 0.20712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7074 6.2399 2.7194 2.5465 1.5657 0.9513 0.9513 1.2592 1.2592 1.0209 1.0209 1.0600 0.8012 0.8012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77916.72925958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21535329 PAW double counting = 81572.46296328 -81175.70950360 entropy T*S EENTRO = 0.02576330 eigenvalues EBANDS = -5223.65075411 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95991812 eV energy without entropy = -843.98568142 energy(sigma->0) = -843.96850588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.6810192E-03 (-0.3821868E-05) number of electron 560.0000226 magnetization augmentation part 41.6253323 magnetization Broyden mixing: rms(total) = 0.78833E-03 rms(broyden)= 0.78746E-03 rms(prec ) = 0.10440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8101 7.2348 3.3227 2.6247 2.4035 1.3430 1.0259 1.0259 1.0448 1.0448 0.9153 0.9153 0.8918 0.7746 0.7746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77917.14757771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20981925 PAW double counting = 81566.22658673 -81169.47230641 entropy T*S EENTRO = 0.02576068 eigenvalues EBANDS = -5223.22840097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.96059913 eV energy without entropy = -843.98635981 energy(sigma->0) = -843.96918603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2130 total energy-change (2. order) :-0.2940066E-03 (-0.1609648E-05) number of electron 560.0000226 magnetization augmentation part 41.6254193 magnetization Broyden mixing: rms(total) = 0.58618E-03 rms(broyden)= 0.58594E-03 rms(prec ) = 0.68690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8454 7.7743 3.5816 2.6890 2.4579 1.4706 1.1200 1.1200 0.9739 0.9739 1.0286 1.0286 0.9520 0.9520 0.7792 0.7792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77917.43701983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20802768 PAW double counting = 81564.58623269 -81167.83270981 entropy T*S EENTRO = 0.02576065 eigenvalues EBANDS = -5222.93670382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.96089314 eV energy without entropy = -843.98665379 energy(sigma->0) = -843.96948002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.7806811E-04 (-0.1708642E-05) number of electron 560.0000226 magnetization augmentation part 41.6252302 magnetization Broyden mixing: rms(total) = 0.48253E-03 rms(broyden)= 0.48196E-03 rms(prec ) = 0.52774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8134 7.7300 3.8339 2.7236 2.4579 1.6166 1.0911 1.0911 1.0548 1.0548 0.9455 0.9455 1.0234 1.0234 0.8390 0.7915 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77917.49314139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21024653 PAW double counting = 81565.35164479 -81168.59816917 entropy T*S EENTRO = 0.02576119 eigenvalues EBANDS = -5222.88283245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.96097121 eV energy without entropy = -843.98673240 energy(sigma->0) = -843.96955827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2506012E-04 (-0.2974611E-06) number of electron 560.0000226 magnetization augmentation part 41.6253059 magnetization Broyden mixing: rms(total) = 0.32780E-03 rms(broyden)= 0.32775E-03 rms(prec ) = 0.35757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8258 7.8554 4.0452 2.7306 2.4717 1.7107 1.2063 1.2063 1.2282 1.2282 0.9390 0.9390 1.0371 1.0371 0.9164 0.9164 0.7851 0.7851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77917.45171245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20960428 PAW double counting = 81565.83753676 -81169.08335839 entropy T*S EENTRO = 0.02576133 eigenvalues EBANDS = -5222.92434710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.96099627 eV energy without entropy = -843.98675760 energy(sigma->0) = -843.96958338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1399737E-04 (-0.1794638E-06) number of electron 560.0000226 magnetization augmentation part 41.6252884 magnetization Broyden mixing: rms(total) = 0.17221E-03 rms(broyden)= 0.17208E-03 rms(prec ) = 0.19263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8690 7.8756 4.5456 2.9038 2.6066 2.1384 1.8061 1.1377 1.1377 0.9611 0.9611 1.0454 1.0454 1.0809 1.0809 0.8707 0.8707 0.7872 0.7872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77917.45823182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21040474 PAW double counting = 81566.45489462 -81169.70048731 entropy T*S EENTRO = 0.02576184 eigenvalues EBANDS = -5222.91887164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.96101027 eV energy without entropy = -843.98677210 energy(sigma->0) = -843.96959754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5507347E-05 (-0.6637113E-07) number of electron 560.0000226 magnetization augmentation part 41.6252884 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.70834831 -Hartree energ DENC = -77917.46800010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21140103 PAW double counting = 81566.60589150 -81169.85154657 entropy T*S EENTRO = 0.02576235 eigenvalues EBANDS = -5222.91004327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.96101577 eV energy without entropy = -843.98677812 energy(sigma->0) = -843.96960322 -------------------------------------------------------------------------------------------------------- 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 -90.2341 2 -90.2594 3 -90.0942 4 -89.9796 5 -89.9918 6 -90.2146 7 -90.3281 8 -90.1282 9 -90.2062 10 -90.0452 11 -89.9556 12 -90.3279 13 -90.2031 14 -90.1770 15 -90.3753 16 -90.2390 17 -91.0323 18 -89.9928 19 -90.2867 20 -90.1849 21 -90.3339 22 -90.1681 23 -90.1371 24 -90.5784 25 -89.9744 26 -90.4603 27 -90.1810 28 -91.0754 29 -90.6809 30 -90.4541 31 -91.1452 32 -75.4836 33 -76.2138 34 -76.1279 35 -75.9249 36 -76.4977 37 -76.0407 38 -76.1224 39 -75.7518 40 -76.0708 41 -76.1497 42 -76.0789 43 -75.6687 44 -76.1371 45 -76.2212 46 -76.1406 47 -76.5910 48 -75.5110 49 -75.9206 50 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0.450252 1.08088 8.72505 3.43409 0.001477 -0.007503 0.014820 0.83505 8.52989 10.86021 0.265298 -0.129768 -0.033257 3.47900 8.48857 5.35309 -0.010536 -0.033946 -0.020925 3.34377 8.18195 12.62688 0.043442 -0.045230 0.061679 6.06295 1.68164 9.06016 0.025983 -0.048607 -0.147474 8.44711 0.95776 7.22042 0.074308 -0.020833 -0.050280 7.93117 1.18515 14.44753 -0.079487 -0.015153 0.034363 5.78885 3.58967 3.47989 0.043993 -0.029591 0.041286 5.82152 4.13223 10.79981 -0.283304 0.835430 -0.179701 8.22723 3.38064 5.37634 0.024356 0.045175 -0.030483 8.14239 3.44023 12.55633 0.022985 -0.016175 0.007811 6.13485 6.60862 9.02305 -0.059253 -0.062300 0.168288 8.50944 5.88563 7.14719 0.059481 0.031149 0.074653 7.96651 6.39679 15.25946 -0.639213 -0.208959 0.012426 5.86005 8.46696 3.45793 0.044853 0.001259 0.056069 5.72428 9.00627 10.85230 0.344994 -0.651118 0.615715 8.32562 8.27961 5.30484 0.003844 0.009496 -0.052514 8.17387 8.33989 12.76208 -0.015476 0.097875 -0.028349 9.40191 3.77340 15.24465 0.054073 -0.071743 0.035978 5.29334 2.09511 15.23244 -0.098203 0.606994 0.329016 5.60714 4.98668 16.56989 0.115993 0.081315 0.003938 0.67119 0.16173 2.42132 -0.009116 -0.012728 -0.002788 0.76780 0.29346 10.27278 -0.116858 0.024319 -0.100876 2.91128 2.35946 6.28834 0.002724 0.021760 0.007457 2.94946 1.82274 12.93979 -0.029651 0.053691 -0.041640 1.47831 2.63152 2.52086 0.010081 0.032890 -0.011074 1.49556 2.70844 9.72226 -0.021476 -0.159991 -0.098992 4.04844 4.78404 6.27610 0.022267 -0.086837 -0.034910 3.47950 4.28023 13.94928 0.035349 -0.028923 0.040960 4.50654 3.02370 4.31286 0.040461 -0.020521 -0.016488 4.34341 3.66693 11.26079 -0.502837 -0.665094 1.262820 2.14386 4.25717 4.55451 -0.051377 0.023059 -0.008556 1.90738 3.96315 12.03700 0.013676 0.019803 0.007129 2.57870 0.69806 8.34730 0.037064 -0.003442 -0.043829 1.47445 0.69970 14.93249 -0.071114 0.003005 0.005254 0.11021 1.42344 7.87481 -0.045413 0.024231 -0.053028 8.73499 2.24537 15.41966 0.022373 0.056972 0.025619 0.46855 5.08377 2.57039 -0.004057 -0.005547 0.003080 0.66453 5.14960 10.10374 -0.252108 0.160034 -0.452924 2.97805 7.24526 6.28421 -0.016539 0.062527 -0.034448 3.67163 6.69675 13.18276 0.079236 0.128750 0.137981 1.58928 7.44464 2.49881 0.006842 -0.009049 -0.004517 1.37728 7.59736 9.65529 -0.024710 0.111880 0.019002 4.08337 9.68223 6.28579 0.020519 -0.042300 -0.006021 3.65334 9.19901 13.85891 -0.019099 -0.075750 -0.068327 4.61780 7.90053 4.34818 0.025784 0.003250 0.000351 4.25961 8.49336 11.33067 0.252190 0.082296 -0.247261 2.24916 9.12422 4.50229 -0.034320 0.025906 -0.000007 1.79577 8.43034 12.17358 0.029662 -0.030191 0.006054 2.67365 5.63953 8.39714 0.066630 0.022280 -0.089786 0.25361 6.27231 7.66067 -0.019904 0.061689 -0.096088 9.02032 5.25419 15.90410 -0.110963 0.089875 0.025093 5.41072 9.63904 2.44869 0.006989 -0.012169 -0.010266 5.58200 0.79556 10.34351 0.081593 -0.036469 0.208478 7.93904 1.91280 6.00913 -0.028545 0.038254 0.010973 7.63600 1.95141 13.02541 0.033828 0.033915 -0.029393 6.31234 2.32119 2.53686 -0.015712 0.018276 -0.009061 6.39338 3.17739 9.61049 0.077790 -0.068013 0.158707 8.53974 4.34863 6.64330 -0.012624 -0.100648 -0.061991 8.96481 4.17555 13.72611 0.026659 0.034814 0.011947 9.47558 3.22251 4.35528 0.066326 -0.026649 -0.027317 9.19630 3.19497 11.41241 1.116711 -0.317448 -1.781719 6.95325 3.96298 4.55802 -0.056940 0.015983 -0.012610 6.85378 4.24899 12.05324 0.008956 0.012693 -0.018376 7.36775 0.96360 8.43014 -0.075042 0.022797 0.049540 6.51098 0.94440 15.25111 -0.120492 0.130411 0.010961 4.92637 1.82554 7.91693 0.055155 0.012702 0.054358 3.82802 1.44948 15.51894 0.175212 -0.011446 -0.013464 5.37401 4.77851 2.47698 -0.007395 0.005553 -0.033316 5.70209 5.65574 10.26315 -0.185171 0.068418 -0.359221 8.02405 6.79255 5.89061 -0.033105 0.051532 -0.023863 8.12103 7.00200 13.71539 0.094140 -0.133112 0.172809 6.35244 7.18407 2.51896 0.010790 0.010527 -0.009115 6.29235 8.10836 9.62738 -0.007818 0.101278 -0.088658 8.64195 9.21814 6.59683 0.009119 -0.040720 -0.009260 8.63585 9.53130 13.90557 0.026273 0.010883 -0.014870 9.57290 8.14634 4.28435 0.075325 -0.024538 -0.013536 9.10077 8.08767 11.38626 -0.731017 0.338541 1.667871 7.05564 8.87635 4.48975 -0.072114 0.043980 -0.030792 6.73068 8.83903 12.16360 0.031487 0.003038 -0.000591 7.53745 6.07474 8.42896 -0.007931 -0.012788 -0.034903 6.50604 5.62657 15.29985 -0.220731 0.218402 0.615968 5.04257 6.65376 7.83014 -0.012007 0.018893 -0.075120 3.98533 5.91693 15.95086 0.436501 -0.501233 -0.387931 5.48933 3.33166 16.26994 -0.561841 0.757897 -0.143747 5.28122 2.62998 13.66806 -0.012318 -0.118340 0.004916 8.08311 7.59759 16.37334 0.020444 -0.064866 -0.049270 1.18178 3.56654 15.76980 -0.037117 -0.050884 -0.038291 1.62792 6.29507 14.66725 0.250596 -0.019429 0.230405 6.66073 4.74974 17.90036 -0.797648 0.614299 -0.266977 4.26753 6.19677 18.19904 -0.900234 -0.022497 -2.434072 0.97890 1.10553 2.51757 0.002728 -0.016273 -0.008187 1.91994 2.91559 1.70414 0.007060 -0.015748 0.004025 0.90863 5.97807 2.57133 0.008391 0.006015 -0.003585 2.02044 7.69333 1.66475 -0.000357 -0.012555 0.017827 5.74587 0.83143 2.53578 0.004394 -0.013279 -0.023309 6.68857 2.58671 1.68167 0.002185 -0.011478 0.007824 5.74850 5.70069 2.54215 0.014119 0.015274 -0.004125 6.74205 7.43679 1.66582 0.007027 -0.017770 0.013739 5.99173 2.22333 13.12360 -0.021966 -0.011817 -0.031606 0.79650 0.14453 14.50282 -0.078209 -0.039419 -0.020862 7.48333 8.35779 16.27986 0.029879 -0.024495 -0.002172 1.44589 2.62252 15.80525 0.004062 0.046852 -0.006240 1.15273 5.97803 15.45810 -0.014098 0.020108 0.046031 7.56712 5.10412 18.01810 -0.619614 0.209373 -0.457362 4.86278 5.90586 18.87198 0.761369 0.034553 1.037994 3.73485 6.50534 17.16066 1.776862 -1.676574 0.576255 ----------------------------------------------------------------------------------- total drift: 0.029668 0.027243 0.038649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -843.9610157738 eV energy without entropy= -843.9867781230 energy(sigma->0) = -843.96960322 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.990 0.506 2.127 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.604 0.921 0.468 1.993 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.951 0.468 2.043 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.625 0.989 0.518 2.132 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.049 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.616 0.928 0.452 1.996 25 0.629 0.983 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.439 1.938 29 0.623 0.955 0.473 2.050 30 0.624 0.964 0.484 2.072 31 0.591 0.787 0.339 1.716 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.235 2.995 0.006 4.236 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.240 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.985 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 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.002 0.005 4.240 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.197 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.950 0.007 4.198 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.970 0.005 4.204 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.241 2.951 0.006 4.199 93 1.231 3.007 0.005 4.242 94 1.247 2.881 0.005 4.132 95 1.231 2.970 0.005 4.205 96 1.246 2.980 0.010 4.236 97 1.244 2.953 0.011 4.207 98 1.246 2.955 0.011 4.212 99 1.245 2.955 0.011 4.211 100 1.239 2.933 0.009 4.181 101 1.226 2.933 0.007 4.166 102 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 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.148 0.006 0.000 0.154 116 0.154 0.007 0.001 0.162 117 0.092 0.004 0.000 0.095 -------------------------------------------------- tot 108.02 238.90 15.92 362.84 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): 1099.143 User time (sec): 905.150 System time (sec): 193.993 Elapsed time (sec): 1099.518 Maximum memory used (kb): 941520. Average memory used (kb): N/A Minor page faults: 298935 Major page faults: 0 Voluntary context switches: 22802