./iterations/neb0_image05_iter12_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 2025.06.30 23:12:49 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 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.537- 43 1.64 39 1.64 35 1.65 41 1.67 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.325 0.594 0.617- 39 1.62 99 1.65 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 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 76 1.65 47 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.353 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 0.657 0.651- 97 1.63 92 1.64 82 1.66 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 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.543 0.214 0.650- 78 1.62 95 1.63 96 1.65 76 1.66 31 0.578 0.508 0.706- 95 1.67 92 1.68 100 1.72 94 2.02 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 1.65 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.357 0.439 0.595- 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 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.152 0.072 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.897 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 0.562- 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 0.592- 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 0.925 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 0.428 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 0.515- 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 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.149 0.662- 30 1.62 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 0.718 0.586- 28 1.65 24 1.66 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.886 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 0.670 0.577 0.653- 24 1.64 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.407 0.607 0.680- 10 1.68 31 2.02 95 0.566 0.339 0.695- 30 1.63 31 1.67 96 0.542 0.270 0.584- 110 0.98 30 1.65 97 0.829 0.780 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.166 0.646 0.626- 114 0.98 10 1.65 100 0.685 0.486 0.764- 115 0.98 31 1.72 101 0.436 0.639 0.779- 116 0.98 102 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 0.778 0.523 0.770- 100 0.98 116 0.502 0.603 0.807- 101 0.98 117 0.371 0.679 0.732- 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 0.303300070 0.088539510 0.609026720 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342946060 0.347443190 0.536556450 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.325007430 0.593698380 0.616811830 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343067000 0.840012980 0.538949160 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813625930 0.121505170 0.616708070 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835785260 0.352987550 0.535970950 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.818240350 0.656931540 0.651340280 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838825400 0.855808920 0.544729910 0.965046390 0.387088600 0.650679140 0.543407700 0.213741820 0.649842740 0.577811260 0.507965420 0.706011890 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302639940 0.187112720 0.552350720 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356939470 0.438786600 0.595145810 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195674720 0.406657520 0.513755400 0.264636230 0.071637870 0.356300840 0.151551220 0.071808670 0.637403920 0.011309780 0.146078830 0.336132900 0.896507480 0.230288720 0.658173000 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.376804410 0.687347340 0.562399150 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374908670 0.944040740 0.591566550 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184292310 0.865128530 0.519600510 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.925406610 0.539444980 0.678696150 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783578570 0.200383880 0.555966590 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.919894470 0.428397980 0.585924030 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703406930 0.436013310 0.514532430 0.756106810 0.098888730 0.359836870 0.668171750 0.097336570 0.650989650 0.505562790 0.187344010 0.337930610 0.393296160 0.149466150 0.662424360 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.832991140 0.718341740 0.585585880 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886255930 0.977925090 0.593531150 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690826350 0.907024170 0.519241730 0.773522520 0.623413830 0.359786520 0.670484320 0.577445170 0.652843270 0.517488120 0.682834440 0.334225970 0.407331990 0.606881800 0.679674100 0.565802140 0.338900700 0.694731560 0.542136650 0.269920840 0.583597340 0.829184630 0.779502950 0.698769410 0.121162330 0.365937420 0.673175220 0.165883400 0.646361020 0.625799870 0.685162950 0.486439050 0.763767260 0.436451960 0.638638420 0.779233810 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 0.614641000 0.228235580 0.560313020 0.081773170 0.014787330 0.619045600 0.768022790 0.857573840 0.694861170 0.148269610 0.269320910 0.674644630 0.118383350 0.613286480 0.659902590 0.778167400 0.522732260 0.769850630 0.502441340 0.602600900 0.807002460 0.370894680 0.679141940 0.731694750 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 0.30330007 0.08853951 0.60902672 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34294606 0.34744319 0.53655645 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32500743 0.59369838 0.61681183 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34306700 0.84001298 0.53894916 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81362593 0.12150517 0.61670807 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83578526 0.35298755 0.53597095 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81824035 0.65693154 0.65134028 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83882540 0.85580892 0.54472991 0.96504639 0.38708860 0.65067914 0.54340770 0.21374182 0.64984274 0.57781126 0.50796542 0.70601189 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30263994 0.18711272 0.55235072 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35693947 0.43878660 0.59514581 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19567472 0.40665752 0.51375540 0.26463623 0.07163787 0.35630084 0.15155122 0.07180867 0.63740392 0.01130978 0.14607883 0.33613290 0.89650748 0.23028872 0.65817300 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37680441 0.68734734 0.56239915 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37490867 0.94404074 0.59156655 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18429231 0.86512853 0.51960051 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92540661 0.53944498 0.67869615 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78357857 0.20038388 0.55596659 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.91989447 0.42839798 0.58592403 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70340693 0.43601331 0.51453243 0.75610681 0.09888873 0.35983687 0.66817175 0.09733657 0.65098965 0.50556279 0.18734401 0.33793061 0.39329616 0.14946615 0.66242436 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83299114 0.71834174 0.58558588 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88625593 0.97792509 0.59353115 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69082635 0.90702417 0.51924173 0.77352252 0.62341383 0.35978652 0.67048432 0.57744517 0.65284327 0.51748812 0.68283444 0.33422597 0.40733199 0.60688180 0.67967410 0.56580214 0.33890070 0.69473156 0.54213665 0.26992084 0.58359734 0.82918463 0.77950295 0.69876941 0.12116233 0.36593742 0.67317522 0.16588340 0.64636102 0.62579987 0.68516295 0.48643905 0.76376726 0.43645196 0.63863842 0.77923381 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 0.61464100 0.22823558 0.56031302 0.08177317 0.01478733 0.61904560 0.76802279 0.85757384 0.69486117 0.14826961 0.26932091 0.67464463 0.11838335 0.61328648 0.65990259 0.77816740 0.52273226 0.76985063 0.50244134 0.60260090 0.80700246 0.37089468 0.67914194 0.73169475 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95545294 0.86275732 14.26808311 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34177615 3.38559763 12.57027281 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.16697640 5.78518700 14.45047017 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34295463 8.18535528 12.62632846 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.92823142 1.18398526 14.44803932 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14415902 3.43962364 12.55655591 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.97319581 6.40135114 15.25939165 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17378312 8.33927598 12.76175802 9.40372084 3.77191519 15.24390267 5.29513852 2.08276869 15.22430776 5.63037782 4.94977760 16.54022064 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94902042 1.82328622 12.94029592 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47813242 4.27567704 13.94288559 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90671709 3.96260101 12.03609711 2.57870011 0.69806233 8.34730206 1.47676358 0.69972666 14.93289507 0.11020612 1.42343886 7.87481402 8.73585577 2.24400698 15.41946643 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.67170275 6.69773243 13.17570732 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65323005 9.19903506 13.85903183 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79580324 8.43008924 12.17303448 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.01745814 5.25652451 15.90027622 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63544033 1.95260465 13.02500736 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96374608 4.17444700 13.72684068 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85422222 4.24865322 12.05430112 7.36774671 0.96360343 8.43014304 6.51087935 0.94847869 15.25117720 4.92636561 1.82553998 7.91693019 3.83240364 1.45644599 15.51906593 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.11693223 6.99975178 13.71891861 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63596138 9.52921501 13.90505785 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73163302 8.83833376 12.16462909 7.53745096 6.07474385 8.42896346 6.53341377 5.62681052 15.29460322 5.04256984 6.65375729 7.83013907 3.96917326 5.91365046 15.92318732 5.51335711 3.30235687 16.27594867 5.28275300 2.63019504 13.67233173 8.07984037 7.59572619 16.37054613 1.18064452 3.56581132 15.77093364 1.61642093 6.29834861 14.66103910 6.67644704 4.74001776 17.89329496 4.25292756 6.22309713 18.25564035 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 5.98925859 2.22400053 13.12683413 0.79682394 0.14409248 14.50280222 7.48385983 8.35647392 16.27898514 1.44478653 2.62434913 15.80535851 1.15356525 5.97605971 15.45998671 7.58271216 5.09367042 18.03581421 4.89594920 5.87193600 18.90619539 3.61411645 6.61777639 17.14191046 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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) : 0.4224262E+04 (-0.2384670E+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 = 45938.08391556 -Hartree energ DENC = -76068.87003270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.79527282 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03021196 eigenvalues EBANDS = -1916.83693438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.26234966 eV energy without entropy = 4224.23213771 energy(sigma->0) = 4224.25227901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4649074E+04 (-0.4553257E+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 = 45938.08391556 -Hartree energ DENC = -76068.87003270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.79527282 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00742980 eigenvalues EBANDS = -6565.88860579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.81210390 eV energy without entropy = -424.81953371 energy(sigma->0) = -424.81458051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5144863E+03 (-0.5121591E+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 = 45938.08391556 -Hartree energ DENC = -76068.87003270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.79527282 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02507613 eigenvalues EBANDS = -7080.39255740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -939.29840920 eV energy without entropy = -939.32348532 energy(sigma->0) = -939.30676790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1240315E+02 (-0.1235778E+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 = 45938.08391556 -Hartree energ DENC = -76068.87003270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.79527282 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02527676 eigenvalues EBANDS = -7092.79590710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.70155826 eV energy without entropy = -951.72683502 energy(sigma->0) = -951.70998384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3983595E+00 (-0.3978552E+00) number of electron 560.0000268 magnetization augmentation part 51.8546841 magnetization Broyden mixing: rms(total) = 0.80947E+01 rms(broyden)= 0.80891E+01 rms(prec ) = 0.84087E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -76068.87003270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.79527282 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02532726 eigenvalues EBANDS = -7093.19431711 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.09991777 eV energy without entropy = -952.12524503 energy(sigma->0) = -952.10836019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081494E+03 (-0.4726951E+02) number of electron 560.0000224 magnetization augmentation part 42.1357067 magnetization Broyden mixing: rms(total) = 0.37443E+01 rms(broyden)= 0.37420E+01 rms(prec ) = 0.37769E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1263 1.1263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77375.60115533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.56857453 PAW double counting = 45702.07124504 -45305.34795024 entropy T*S EENTRO = 0.01865276 eigenvalues EBANDS = -5738.46101115 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95055785 eV energy without entropy = -843.96921060 energy(sigma->0) = -843.95677543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.4271782E+00 (-0.1437856E+01) number of electron 560.0000224 magnetization augmentation part 41.5082039 magnetization Broyden mixing: rms(total) = 0.14587E+01 rms(broyden)= 0.14585E+01 rms(prec ) = 0.14868E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 1.2715 1.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77578.73162807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.08775670 PAW double counting = 64928.85468937 -64531.67087072 entropy T*S EENTRO = 0.02109209 eigenvalues EBANDS = -5545.88550553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.52337961 eV energy without entropy = -843.54447169 energy(sigma->0) = -843.53041030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3239716E+00 (-0.9331453E-01) number of electron 560.0000224 magnetization augmentation part 41.6978047 magnetization Broyden mixing: rms(total) = 0.59894E+00 rms(broyden)= 0.59892E+00 rms(prec ) = 0.61612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5550 1.0823 1.0823 2.5004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77679.45464545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.06916895 PAW double counting = 74838.97309064 -74441.87863628 entropy T*S EENTRO = 0.01732611 eigenvalues EBANDS = -5448.72679857 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.19940804 eV energy without entropy = -843.21673415 energy(sigma->0) = -843.20518341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3908233E-01 (-0.4076097E-01) number of electron 560.0000224 magnetization augmentation part 41.6344943 magnetization Broyden mixing: rms(total) = 0.86942E-01 rms(broyden)= 0.86897E-01 rms(prec ) = 0.97873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 2.5103 1.0367 1.0367 1.4258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77805.56234375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.79684386 PAW double counting = 82629.16383349 -82232.59972514 entropy T*S EENTRO = 0.01546645 eigenvalues EBANDS = -5327.77548718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16032571 eV energy without entropy = -843.17579216 energy(sigma->0) = -843.16548120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1896085E-02 (-0.6969747E-02) number of electron 560.0000224 magnetization augmentation part 41.5903876 magnetization Broyden mixing: rms(total) = 0.56835E-01 rms(broyden)= 0.56803E-01 rms(prec ) = 0.65773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 2.5573 1.6807 1.0232 1.0232 0.6906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77831.14238966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.37553311 PAW double counting = 82168.74977749 -81772.15845858 entropy T*S EENTRO = 0.01563338 eigenvalues EBANDS = -5302.80340408 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16222180 eV energy without entropy = -843.17785518 energy(sigma->0) = -843.16743293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.2847729E-02 (-0.7038526E-03) number of electron 560.0000224 magnetization augmentation part 41.6031411 magnetization Broyden mixing: rms(total) = 0.32391E-01 rms(broyden)= 0.32387E-01 rms(prec ) = 0.41908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.4884 2.2722 1.0281 1.0281 1.0146 1.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77843.66876889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.50939660 PAW double counting = 81992.96317698 -81596.29130405 entropy T*S EENTRO = 0.01532242 eigenvalues EBANDS = -5290.48828370 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.15937407 eV energy without entropy = -843.17469649 energy(sigma->0) = -843.16448154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.2415432E-02 (-0.6665803E-03) number of electron 560.0000224 magnetization augmentation part 41.6035676 magnetization Broyden mixing: rms(total) = 0.11919E-01 rms(broyden)= 0.11906E-01 rms(prec ) = 0.21643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 2.8830 2.5044 1.1368 1.1368 0.9017 0.9305 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77862.10203428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.65098402 PAW double counting = 81675.05569671 -81278.31973316 entropy T*S EENTRO = 0.01514829 eigenvalues EBANDS = -5272.25810678 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.15695864 eV energy without entropy = -843.17210692 energy(sigma->0) = -843.16200807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.7861295E-03 (-0.3610849E-03) number of electron 560.0000224 magnetization augmentation part 41.6084624 magnetization Broyden mixing: rms(total) = 0.12949E-01 rms(broyden)= 0.12944E-01 rms(prec ) = 0.17957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4960 3.0796 2.5384 1.1402 1.1402 1.1437 1.1437 0.8909 0.8909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77875.44011458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.72782972 PAW double counting = 81596.31941908 -81199.53939496 entropy T*S EENTRO = 0.01507832 eigenvalues EBANDS = -5259.04164889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.15774477 eV energy without entropy = -843.17282309 energy(sigma->0) = -843.16277087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.2955425E-02 (-0.2585768E-03) number of electron 560.0000224 magnetization augmentation part 41.6074400 magnetization Broyden mixing: rms(total) = 0.89697E-02 rms(broyden)= 0.89611E-02 rms(prec ) = 0.12334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6131 3.4360 2.4817 2.4817 1.0910 1.0910 1.0228 1.0228 0.9456 0.9456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77884.77461755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.76507467 PAW double counting = 81630.32607727 -81233.54136833 entropy T*S EENTRO = 0.01519609 eigenvalues EBANDS = -5249.75214889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16070019 eV energy without entropy = -843.17589628 energy(sigma->0) = -843.16576556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.4912570E-02 (-0.1107058E-03) number of electron 560.0000224 magnetization augmentation part 41.6064776 magnetization Broyden mixing: rms(total) = 0.37473E-02 rms(broyden)= 0.37417E-02 rms(prec ) = 0.54319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7094 4.8236 2.7585 2.4744 1.0740 1.0740 1.0925 1.0925 0.9209 0.8920 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77895.47843654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.79743554 PAW double counting = 81738.39236283 -81341.61428605 entropy T*S EENTRO = 0.01526029 eigenvalues EBANDS = -5239.07903538 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16561276 eV energy without entropy = -843.18087305 energy(sigma->0) = -843.17069953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1938139E-02 (-0.5183356E-04) number of electron 560.0000224 magnetization augmentation part 41.6046192 magnetization Broyden mixing: rms(total) = 0.33767E-02 rms(broyden)= 0.33745E-02 rms(prec ) = 0.40958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6662 5.1985 2.7832 2.4877 1.0622 1.0622 1.0885 1.0885 0.8853 0.9586 0.8568 0.8568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77899.85784746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.81031462 PAW double counting = 81732.51750317 -81335.74231714 entropy T*S EENTRO = 0.01530624 eigenvalues EBANDS = -5234.71159688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16755090 eV energy without entropy = -843.18285714 energy(sigma->0) = -843.17265298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.9215122E-03 (-0.8025022E-05) number of electron 560.0000224 magnetization augmentation part 41.6048327 magnetization Broyden mixing: rms(total) = 0.22873E-02 rms(broyden)= 0.22866E-02 rms(prec ) = 0.28170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7468 5.7643 2.7555 2.4741 1.4505 1.4505 1.0027 1.0027 1.1004 1.0793 1.0793 0.9010 0.9010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77900.84652973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.80681448 PAW double counting = 81728.00835926 -81331.23352411 entropy T*S EENTRO = 0.01531938 eigenvalues EBANDS = -5233.71999825 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16847241 eV energy without entropy = -843.18379179 energy(sigma->0) = -843.17357887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.9613556E-03 (-0.5442239E-05) number of electron 560.0000224 magnetization augmentation part 41.6050741 magnetization Broyden mixing: rms(total) = 0.12952E-02 rms(broyden)= 0.12943E-02 rms(prec ) = 0.16308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8440 6.9026 3.1324 2.4997 2.2114 0.9525 0.9525 1.1719 1.1719 1.1245 1.0469 1.0469 0.8792 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77901.76962217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.80343565 PAW double counting = 81715.43604987 -81318.66121204 entropy T*S EENTRO = 0.01534695 eigenvalues EBANDS = -5232.79451857 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16943377 eV energy without entropy = -843.18478072 energy(sigma->0) = -843.17454942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) :-0.4789663E-03 (-0.2749368E-05) number of electron 560.0000224 magnetization augmentation part 41.6051905 magnetization Broyden mixing: rms(total) = 0.10152E-02 rms(broyden)= 0.10149E-02 rms(prec ) = 0.11578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8327 7.1774 3.1837 2.5457 2.4212 1.0150 1.0150 1.2346 1.2346 1.0404 1.0404 1.0255 1.0255 0.8494 0.8494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77902.26182607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.80029616 PAW double counting = 81712.52064798 -81315.74686193 entropy T*S EENTRO = 0.01535190 eigenvalues EBANDS = -5232.29860732 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16991273 eV energy without entropy = -843.18526463 energy(sigma->0) = -843.17503003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.1265051E-03 (-0.2075331E-05) number of electron 560.0000224 magnetization augmentation part 41.6051614 magnetization Broyden mixing: rms(total) = 0.64808E-03 rms(broyden)= 0.64754E-03 rms(prec ) = 0.73648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7744 7.2315 3.2802 2.5752 2.4320 1.0351 1.0351 1.2135 1.2135 1.0663 1.0663 1.0365 0.8747 0.8747 0.8408 0.8408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77902.34646498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.80150002 PAW double counting = 81709.91226311 -81313.13812192 entropy T*S EENTRO = 0.01535035 eigenvalues EBANDS = -5232.21565238 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17003924 eV energy without entropy = -843.18538959 energy(sigma->0) = -843.17515602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4311959E-04 (-0.4756852E-06) number of electron 560.0000224 magnetization augmentation part 41.6051864 magnetization Broyden mixing: rms(total) = 0.41361E-03 rms(broyden)= 0.41351E-03 rms(prec ) = 0.48820E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8651 7.6365 3.6894 2.7362 2.4523 1.4948 1.4948 1.1296 1.1296 1.0240 1.0240 1.2443 1.0600 1.0600 0.8553 0.9055 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77902.35344847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.80133192 PAW double counting = 81709.93553404 -81313.16110278 entropy T*S EENTRO = 0.01535235 eigenvalues EBANDS = -5232.20883598 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17008236 eV energy without entropy = -843.18543471 energy(sigma->0) = -843.17519981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.5928227E-04 (-0.7431785E-06) number of electron 560.0000224 magnetization augmentation part 41.6051585 magnetization Broyden mixing: rms(total) = 0.31346E-03 rms(broyden)= 0.31316E-03 rms(prec ) = 0.34334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8565 7.9403 4.1440 2.8185 2.4701 1.6584 1.1015 1.1015 1.3329 1.3329 0.9721 0.9721 1.1313 1.0216 1.0216 0.8649 0.8384 0.8384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77902.40745135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.80237969 PAW double counting = 81710.05220128 -81313.27716107 entropy T*S EENTRO = 0.01535505 eigenvalues EBANDS = -5232.15655180 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17014164 eV energy without entropy = -843.18549669 energy(sigma->0) = -843.17525999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.7086004E-05 (-0.2965132E-06) number of electron 560.0000224 magnetization augmentation part 41.6051585 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45938.08391556 -Hartree energ DENC = -77902.42033278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.80275055 PAW double counting = 81710.36572661 -81313.59062113 entropy T*S EENTRO = 0.01535595 eigenvalues EBANDS = -5232.14411448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17014873 eV energy without entropy = -843.18550467 energy(sigma->0) = -843.17526738 -------------------------------------------------------------------------------------------------------- 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 -90.2591 2 -90.2743 3 -90.1823 4 -89.9732 5 -90.0231 6 -90.2185 7 -90.3637 8 -90.1507 9 -90.2199 10 -90.0436 11 -89.9485 12 -90.3608 13 -90.2067 14 -90.2055 15 -90.4022 16 -90.2539 17 -91.1041 18 -89.9860 19 -90.3233 20 -90.1889 21 -90.3638 22 -90.1929 23 -90.1507 24 -90.5377 25 -89.9671 26 -90.5000 27 -90.1844 28 -91.1148 29 -90.7183 30 -90.5155 31 -91.2630 32 -75.4724 33 -76.2445 34 -76.1376 35 -75.9935 36 -76.4851 37 -76.0702 38 -76.1313 39 -75.8125 40 -76.0692 41 -76.1966 42 -76.0776 43 -75.7121 44 -76.1579 45 -76.2736 46 -76.1599 47 -76.6315 48 -75.5000 49 -75.9482 50 -76.0913 51 -75.9999 52 -76.4602 53 -76.1681 54 -76.1457 55 -76.1775 56 -76.0585 57 -76.2459 58 -76.0588 59 -76.2932 60 -76.0904 61 -76.0480 62 -76.4106 63 -75.5004 64 -76.4380 65 -76.1197 66 -76.8366 67 -76.5333 68 -76.3665 69 -76.1025 70 -76.5016 71 -76.0800 72 -76.2900 73 -76.0626 74 -76.4543 75 -76.2304 76 -76.7344 77 -76.2523 78 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----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.002798 0.070469 0.116729 3.61639 1.20186 7.19583 -0.066659 -0.053515 -0.037558 2.95545 0.86276 14.26808 -0.132747 -0.083621 -0.138701 0.95336 3.86737 3.50655 -0.009031 -0.027063 0.012678 0.88511 3.71588 10.83686 -0.154569 0.453237 -0.584814 3.39957 3.60760 5.35624 -0.010164 0.012554 -0.047907 3.34178 3.38560 12.57027 0.056190 0.105330 0.122972 1.23036 6.14443 8.94875 -0.099004 -0.211053 0.244735 3.67381 6.07690 7.18436 -0.024772 0.001228 0.077463 3.16698 5.78519 14.45047 0.027499 0.079521 0.006221 1.08088 8.72505 3.43409 0.002332 -0.008828 -0.004790 0.83505 8.52989 10.86021 0.265119 -0.130321 -0.055644 3.47900 8.48857 5.35309 -0.011305 -0.034365 -0.040829 3.34295 8.18536 12.62633 0.060291 -0.167764 0.032631 6.06295 1.68164 9.06016 0.029529 -0.047622 -0.170981 8.44711 0.95776 7.22042 0.073753 -0.023213 -0.070776 7.92823 1.18399 14.44804 0.108221 0.009269 -0.055034 5.78885 3.58967 3.47989 0.043515 -0.028033 0.021575 5.82152 4.13223 10.79981 -0.247383 0.845487 -0.172250 8.22723 3.38064 5.37634 0.023956 0.047509 -0.049916 8.14416 3.43962 12.55656 -0.041282 0.028725 -0.007489 6.13485 6.60862 9.02305 -0.059006 -0.067874 0.149307 8.50944 5.88563 7.14719 0.058451 0.029193 0.055974 7.97320 6.40135 15.25939 -0.356660 -0.174199 -0.018815 5.86005 8.46696 3.45793 0.044533 0.000358 0.035698 5.72428 9.00627 10.85230 0.353534 -0.661735 0.614162 8.32562 8.27961 5.30484 0.003441 0.010833 -0.072521 8.17378 8.33928 12.76176 0.001799 -0.002714 0.024386 9.40372 3.77192 15.24390 -0.056686 0.054616 0.062076 5.29514 2.08277 15.22431 -0.013309 0.668906 0.437134 5.63038 4.94978 16.54022 0.321447 0.622649 0.554270 0.67119 0.16173 2.42132 -0.009362 -0.014139 0.003838 0.76780 0.29346 10.27278 -0.118435 0.021822 -0.092934 2.91128 2.35946 6.28834 0.003196 0.016737 0.017151 2.94902 1.82329 12.94030 -0.006575 -0.022974 -0.000291 1.47831 2.63152 2.52086 0.008809 0.034632 -0.004521 1.49556 2.70844 9.72226 -0.021331 -0.158672 -0.092477 4.04844 4.78404 6.27610 0.022739 -0.082376 -0.025855 3.47813 4.27568 13.94289 0.045561 0.066361 0.139802 4.50654 3.02370 4.31286 0.035787 -0.021047 -0.007056 4.34341 3.66693 11.26079 -0.499320 -0.683776 1.262980 2.14386 4.25717 4.55451 -0.046857 0.022457 0.000837 1.90672 3.96260 12.03610 0.032198 0.013746 0.026880 2.57870 0.69806 8.34730 0.033023 -0.003187 -0.034178 1.47676 0.69973 14.93290 -0.080306 -0.024100 -0.015488 0.11021 1.42344 7.87481 -0.041064 0.024850 -0.043658 8.73586 2.24401 15.41947 -0.004843 0.020061 0.004016 0.46855 5.08377 2.57039 -0.004406 -0.008310 0.010150 0.66453 5.14960 10.10374 -0.254515 0.155017 -0.445764 2.97805 7.24526 6.28421 -0.016138 0.058128 -0.025339 3.67170 6.69773 13.17571 0.011039 0.055239 0.218021 1.58928 7.44464 2.49881 0.005104 -0.006474 0.002908 1.37728 7.59736 9.65529 -0.027470 0.116870 0.026740 4.08337 9.68223 6.28579 0.020764 -0.036875 0.003891 3.65323 9.19904 13.85903 0.003251 0.012306 0.004936 4.61780 7.90053 4.34818 0.020973 0.003189 0.010136 4.25961 8.49336 11.33067 0.273863 0.118871 -0.263685 2.24916 9.12422 4.50229 -0.029778 0.025936 0.009832 1.79580 8.43009 12.17303 0.002826 -0.001869 0.011505 2.67365 5.63953 8.39714 0.062819 0.021867 -0.081814 0.25361 6.27231 7.66067 -0.016400 0.062012 -0.087644 9.01746 5.25652 15.90028 0.088740 -0.072714 0.070618 5.41072 9.63904 2.44869 0.007365 -0.013575 -0.002897 5.58200 0.79556 10.34351 0.081950 -0.040572 0.223460 7.93904 1.91280 6.00913 -0.028093 0.033531 0.020675 7.63544 1.95260 13.02501 0.014837 -0.048587 0.030618 6.31234 2.32119 2.53686 -0.016224 0.019912 -0.002797 6.39338 3.17739 9.61049 0.075845 -0.065101 0.167117 8.53974 4.34863 6.64330 -0.012225 -0.096498 -0.053123 8.96375 4.17445 13.72684 0.061053 0.026571 0.004588 9.47558 3.22251 4.35528 0.061230 -0.028003 -0.018062 9.19630 3.19497 11.41241 1.139087 -0.326160 -1.804507 6.95325 3.96298 4.55802 -0.052126 0.015274 -0.002889 6.85422 4.24865 12.05430 -0.003363 -0.000925 -0.034918 7.36775 0.96360 8.43014 -0.081099 0.024056 0.060199 6.51088 0.94848 15.25118 -0.025512 -0.114162 -0.000630 4.92637 1.82554 7.91693 0.060482 0.013290 0.065570 3.83240 1.45645 15.51907 -0.035306 -0.146000 0.008569 5.37401 4.77851 2.47698 -0.006871 0.002436 -0.025266 5.70209 5.65574 10.26315 -0.185994 0.059940 -0.349772 8.02405 6.79255 5.89061 -0.032677 0.047301 -0.014609 8.11693 6.99975 13.71892 0.159444 0.048480 -0.062484 6.35244 7.18407 2.51896 0.010275 0.012899 -0.001619 6.29235 8.10836 9.62738 -0.008472 0.109416 -0.075362 8.64195 9.21814 6.59683 0.009316 -0.035622 0.000678 8.63596 9.52922 13.90506 -0.004175 0.088298 0.027369 9.57290 8.14634 4.28435 0.069970 -0.025422 -0.003953 9.10077 8.08767 11.38626 -0.734702 0.330686 1.675083 7.05564 8.87635 4.48975 -0.067274 0.043840 -0.021004 6.73163 8.83833 12.16463 -0.023009 0.020744 -0.034969 7.53745 6.07474 8.42896 -0.013096 -0.010866 -0.025348 6.53341 5.62681 15.29460 -0.946350 -0.203346 0.640699 5.04257 6.65376 7.83014 -0.006678 0.020302 -0.065275 3.96917 5.91365 15.92319 0.505411 -0.099647 0.641708 5.51336 3.30236 16.27595 -0.579222 0.885948 -0.215951 5.28275 2.63020 13.67233 -0.079910 -0.055051 -0.089252 8.07984 7.59573 16.37055 0.110904 0.026230 0.071755 1.18064 3.56581 15.77093 -0.008315 0.045032 -0.036824 1.61642 6.29835 14.66104 0.379923 -0.123475 0.257532 6.67645 4.74002 17.89329 -0.823887 0.504568 -0.392133 4.25293 6.22310 18.25564 -0.451094 -0.176257 -1.996317 0.97890 1.10553 2.51757 0.002672 -0.015906 -0.010204 1.91994 2.91559 1.70414 0.007224 -0.015558 0.000619 0.90863 5.97807 2.57133 0.008799 0.007125 -0.006153 2.02044 7.69333 1.66475 0.000054 -0.013365 0.013554 5.74587 0.83143 2.53578 0.004010 -0.013299 -0.025403 6.68857 2.58671 1.68167 0.001541 -0.011463 0.004962 5.74850 5.70069 2.54215 0.013789 0.016092 -0.006804 6.74205 7.43679 1.66582 0.006014 -0.018179 0.009870 5.98926 2.22400 13.12683 0.079047 -0.035299 -0.124029 0.79682 0.14409 14.50280 -0.009673 0.007914 0.008261 7.48386 8.35647 16.27899 -0.025025 0.037293 0.006042 1.44479 2.62435 15.80536 0.035283 -0.059133 0.007599 1.15357 5.97606 15.45999 0.008420 0.051231 -0.043147 7.58271 5.09367 18.03581 -0.749851 0.218661 -0.526418 4.89595 5.87194 18.90620 -0.288806 0.556482 -0.248850 3.61412 6.61778 17.14191 2.702957 -2.513632 0.730917 ----------------------------------------------------------------------------------- total drift: 0.054319 0.030264 0.066372 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -843.1701487280 eV energy without entropy= -843.1855046745 energy(sigma->0) = -843.17526738 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.989 0.505 2.125 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.531 2.152 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.471 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.625 0.955 0.470 2.051 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 0.991 0.520 2.135 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.560 2.231 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.468 2.029 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.937 29 0.623 0.954 0.472 2.049 30 0.628 0.978 0.497 2.103 31 0.592 0.782 0.333 1.707 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 4.234 39 1.236 2.996 0.006 4.237 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.008 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 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 2.983 0.006 4.226 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 3.003 0.005 4.240 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.952 0.006 4.198 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 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 3.002 0.005 4.240 70 1.241 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.957 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.245 2.973 0.008 4.226 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 2.972 0.005 4.206 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 2.949 0.005 4.188 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 1.240 2.960 0.006 4.206 93 1.231 3.007 0.005 4.242 94 1.249 2.865 0.005 4.118 95 1.233 2.972 0.005 4.209 96 1.246 2.984 0.011 4.241 97 1.243 2.958 0.011 4.211 98 1.246 2.957 0.011 4.214 99 1.246 2.950 0.011 4.206 100 1.239 2.927 0.008 4.175 101 1.229 2.880 0.006 4.115 102 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 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.155 114 0.150 0.006 0.000 0.156 115 0.147 0.005 0.000 0.153 116 0.144 0.006 0.000 0.150 117 0.078 0.002 0.000 0.080 -------------------------------------------------- tot 108.01 238.89 15.94 362.85 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1050.548 User time (sec): 867.850 System time (sec): 182.698 Elapsed time (sec): 1050.823 Maximum memory used (kb): 943132. Average memory used (kb): N/A Minor page faults: 292169 Major page faults: 0 Voluntary context switches: 22105