./iterations/neb0_image05_iter10_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 22:32:56 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 78 1.64 35 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.537- 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 51 1.65 99 1.65 94 1.69 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 0.819 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 0.213 0.650- 78 1.62 95 1.63 96 1.64 76 1.66 31 0.575 0.509 0.706- 95 1.69 92 1.69 100 1.77 94 1.98 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 0.896 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 0.562- 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 0.671 0.578 0.652- 24 1.64 31 1.69 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.407 0.607 0.680- 10 1.69 31 1.98 95 0.565 0.338 0.695- 30 1.63 31 1.69 96 0.542 0.270 0.584- 110 0.98 30 1.64 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 0.765- 115 1.00 31 1.77 101 0.435 0.639 0.778- 116 1.02 102 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 0.780 0.524 0.770- 100 1.00 116 0.504 0.602 0.807- 101 1.02 117 0.373 0.677 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 0.303322900 0.088551610 0.609038010 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342904620 0.347433100 0.536546730 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.325292370 0.593687050 0.616970250 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343044620 0.840059880 0.538957840 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813595580 0.121504580 0.616715790 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835801730 0.352974710 0.535960910 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.818590800 0.657137130 0.651326300 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838842530 0.855838230 0.544711250 0.965153700 0.387059760 0.650630770 0.543250390 0.213190590 0.649687150 0.574725790 0.509316840 0.705554580 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302654830 0.187096100 0.552339670 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356937120 0.438751810 0.595124940 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195652180 0.406663140 0.513743830 0.264636230 0.071637870 0.356300840 0.151550060 0.071831970 0.637412390 0.011309780 0.146078830 0.336132900 0.896465100 0.230337790 0.658191170 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.376787160 0.687290860 0.562358580 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374915290 0.944045220 0.591558980 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184268740 0.865141210 0.519594820 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.925374000 0.539386600 0.678759720 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783594560 0.200399470 0.555961550 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.919851640 0.428388740 0.585903870 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703409020 0.436027120 0.514536990 0.756106810 0.098888730 0.359836870 0.668210220 0.097364860 0.650998340 0.505562790 0.187344010 0.337930610 0.393218080 0.149430630 0.662426210 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.832944150 0.718348460 0.585561590 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886254900 0.977903390 0.593530010 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690836560 0.907016880 0.519245660 0.773522520 0.623413830 0.359786520 0.670688480 0.577792700 0.652432910 0.517488120 0.682834440 0.334225970 0.407413480 0.607325990 0.680049000 0.565494040 0.338362060 0.694672140 0.542179990 0.269997390 0.583571640 0.829154430 0.779512890 0.698771170 0.121181530 0.365910390 0.673181220 0.165759420 0.646427180 0.625748350 0.685056020 0.485710020 0.764628920 0.434875300 0.639447210 0.778436400 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 0.614651320 0.228231980 0.560318150 0.081781760 0.014783040 0.619043320 0.768025070 0.857565000 0.694872890 0.148279120 0.269332830 0.674644600 0.118374630 0.613273500 0.659922710 0.780025230 0.523506220 0.770081290 0.503500740 0.602117820 0.807384510 0.372688070 0.677446630 0.731691740 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 0.30332290 0.08855161 0.60903801 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34290462 0.34743310 0.53654673 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32529237 0.59368705 0.61697025 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34304462 0.84005988 0.53895784 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81359558 0.12150458 0.61671579 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83580173 0.35297471 0.53596091 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81859080 0.65713713 0.65132630 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83884253 0.85583823 0.54471125 0.96515370 0.38705976 0.65063077 0.54325039 0.21319059 0.64968715 0.57472579 0.50931684 0.70555458 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30265483 0.18709610 0.55233967 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35693712 0.43875181 0.59512494 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19565218 0.40666314 0.51374383 0.26463623 0.07163787 0.35630084 0.15155006 0.07183197 0.63741239 0.01130978 0.14607883 0.33613290 0.89646510 0.23033779 0.65819117 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37678716 0.68729086 0.56235858 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37491529 0.94404522 0.59155898 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18426874 0.86514121 0.51959482 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92537400 0.53938660 0.67875972 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78359456 0.20039947 0.55596155 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.91985164 0.42838874 0.58590387 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70340902 0.43602712 0.51453699 0.75610681 0.09888873 0.35983687 0.66821022 0.09736486 0.65099834 0.50556279 0.18734401 0.33793061 0.39321808 0.14943063 0.66242621 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83294415 0.71834846 0.58556159 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88625490 0.97790339 0.59353001 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69083656 0.90701688 0.51924566 0.77352252 0.62341383 0.35978652 0.67068848 0.57779270 0.65243291 0.51748812 0.68283444 0.33422597 0.40741348 0.60732599 0.68004900 0.56549404 0.33836206 0.69467214 0.54217999 0.26999739 0.58357164 0.82915443 0.77951289 0.69877117 0.12118153 0.36591039 0.67318122 0.16575942 0.64642718 0.62574835 0.68505602 0.48571002 0.76462892 0.43487530 0.63944721 0.77843640 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 0.61465132 0.22823198 0.56031815 0.08178176 0.01478304 0.61904332 0.76802507 0.85756500 0.69487289 0.14827912 0.26933283 0.67464460 0.11837463 0.61327350 0.65992271 0.78002523 0.52350622 0.77008129 0.50350074 0.60211782 0.80738451 0.37268807 0.67744663 0.73169174 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95567540 0.86287522 14.26834761 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34137235 3.38549930 12.57004510 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.16975295 5.78507660 14.45418159 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34273655 8.18581229 12.62653181 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.92793568 1.18397951 14.44822018 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14431951 3.43949853 12.55632069 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.97661070 6.40335448 15.25906413 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17395004 8.33956158 12.76132086 9.40476650 3.77163416 15.24276948 5.29360564 2.07739733 15.22066265 5.60031201 4.96294627 16.52950692 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94916551 1.82312427 12.94003704 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47810952 4.27533804 13.94239665 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90649745 3.96265577 12.03582605 2.57870011 0.69806233 8.34730206 1.47675228 0.69995370 14.93309350 0.11020612 1.42343886 7.87481402 8.73544280 2.24448513 15.41989211 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.67153466 6.69718207 13.17475686 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65329456 9.19907872 13.85885448 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79557357 8.43021280 12.17290117 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.01714038 5.25595563 15.90176552 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63559614 1.95275656 13.02488929 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96332873 4.17435697 13.72636838 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85424258 4.24878779 12.05440795 7.36774671 0.96360343 8.43014304 6.51125421 0.94875435 15.25138079 4.92636561 1.82553998 7.91693019 3.83164280 1.45609988 15.51910927 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.11647434 6.99981727 13.71834955 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63595135 9.52900356 13.90503114 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73173251 8.83826272 12.16472116 7.53745096 6.07474385 8.42896346 6.53540317 5.63019696 15.28498944 5.04256984 6.65375729 7.83013907 3.96996732 5.91797879 15.93197036 5.51035488 3.29710819 16.27455660 5.28317532 2.63094097 13.67172964 8.07954610 7.59582304 16.37058736 1.18083161 3.56554793 15.77107420 1.61521283 6.29899330 14.65983210 6.67540508 4.73291386 17.91348166 4.23756408 6.23097824 18.23695888 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 5.98935915 2.22396545 13.12695432 0.79690764 0.14405067 14.50274881 7.48388205 8.35638778 16.27925971 1.44487919 2.62446528 15.80535780 1.15348027 5.97593323 15.46045807 7.60081545 5.10121213 18.04121804 4.90627233 5.86722872 18.91514594 3.63159181 6.60125675 17.14183994 -------------------------------------------------------------------------------------------------------- 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) : 0.4222862E+04 (-0.2384376E+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 = 45930.45222277 -Hartree energ DENC = -76065.23722956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.66461066 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02873013 eigenvalues EBANDS = -1914.10576055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.86248986 eV energy without entropy = 4222.83375973 energy(sigma->0) = 4222.85291315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4647485E+04 (-0.4551823E+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 = 45930.45222277 -Hartree energ DENC = -76065.23722956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.66461066 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00859546 eigenvalues EBANDS = -6561.57071124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.62259551 eV energy without entropy = -424.63119097 energy(sigma->0) = -424.62546066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5144600E+03 (-0.5121291E+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 = 45930.45222277 -Hartree energ DENC = -76065.23722956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.66461066 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02466624 eigenvalues EBANDS = -7076.04681510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -939.08262859 eV energy without entropy = -939.10729483 energy(sigma->0) = -939.09085067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1241142E+02 (-0.1236508E+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 = 45930.45222277 -Hartree energ DENC = -76065.23722956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.66461066 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02489551 eigenvalues EBANDS = -7088.45846088 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.49404509 eV energy without entropy = -951.51894060 energy(sigma->0) = -951.50234360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4042485E+00 (-0.4037363E+00) number of electron 560.0000193 magnetization augmentation part 51.8337314 magnetization Broyden mixing: rms(total) = 0.80870E+01 rms(broyden)= 0.80814E+01 rms(prec ) = 0.84008E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -76065.23722956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.66461066 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02495800 eigenvalues EBANDS = -7088.86277190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.89829362 eV energy without entropy = -951.92325162 energy(sigma->0) = -951.90661295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079480E+03 (-0.4723039E+02) number of electron 560.0000166 magnetization augmentation part 42.1145710 magnetization Broyden mixing: rms(total) = 0.37419E+01 rms(broyden)= 0.37396E+01 rms(prec ) = 0.37745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 1.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77370.52783340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.35835507 PAW double counting = 45672.90868028 -45276.14628196 entropy T*S EENTRO = 0.02057467 eigenvalues EBANDS = -5735.73317680 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95028838 eV energy without entropy = -843.97086305 energy(sigma->0) = -843.95714660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.4256503E+00 (-0.1431815E+01) number of electron 560.0000166 magnetization augmentation part 41.4925497 magnetization Broyden mixing: rms(total) = 0.14581E+01 rms(broyden)= 0.14579E+01 rms(prec ) = 0.14861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 1.2707 1.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77572.59395206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1808.82033315 PAW double counting = 64854.32798072 -64457.08840433 entropy T*S EENTRO = 0.02420830 eigenvalues EBANDS = -5544.18419766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.52463812 eV energy without entropy = -843.54884641 energy(sigma->0) = -843.53270755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.3195972E+00 (-0.9277021E-01) number of electron 560.0000166 magnetization augmentation part 41.6779448 magnetization Broyden mixing: rms(total) = 0.59976E+00 rms(broyden)= 0.59974E+00 rms(prec ) = 0.61689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 1.0820 1.0820 2.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77673.31223182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1812.81419001 PAW double counting = 74747.36037791 -74350.20950569 entropy T*S EENTRO = 0.02152605 eigenvalues EBANDS = -5447.04879114 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.20504091 eV energy without entropy = -843.22656696 energy(sigma->0) = -843.21221626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3729862E-01 (-0.4019799E-01) number of electron 560.0000166 magnetization augmentation part 41.6172711 magnetization Broyden mixing: rms(total) = 0.86371E-01 rms(broyden)= 0.86331E-01 rms(prec ) = 0.97253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 2.5130 1.0343 1.0343 1.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77798.91312438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.51475418 PAW double counting = 82525.33410683 -82128.69866690 entropy T*S EENTRO = 0.02130622 eigenvalues EBANDS = -5326.59551200 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16774228 eV energy without entropy = -843.18904851 energy(sigma->0) = -843.17484436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2071965E-02 (-0.6816379E-02) number of electron 560.0000166 magnetization augmentation part 41.5734922 magnetization Broyden mixing: rms(total) = 0.57328E-01 rms(broyden)= 0.57296E-01 rms(prec ) = 0.66189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 2.5571 1.6489 1.0187 1.0187 0.7001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77824.18619533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.09687043 PAW double counting = 82089.87727076 -81693.21911956 entropy T*S EENTRO = 0.02177919 eigenvalues EBANDS = -5301.92981349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16981425 eV energy without entropy = -843.19159344 energy(sigma->0) = -843.17707398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.2739140E-02 (-0.6881694E-03) number of electron 560.0000166 magnetization augmentation part 41.5858821 magnetization Broyden mixing: rms(total) = 0.32464E-01 rms(broyden)= 0.32461E-01 rms(prec ) = 0.41937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.4895 2.2685 1.0259 1.0259 1.0126 1.0126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77836.81266774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.23280990 PAW double counting = 81906.14194113 -81509.40313430 entropy T*S EENTRO = 0.02156998 eigenvalues EBANDS = -5289.51698784 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16707511 eV energy without entropy = -843.18864509 energy(sigma->0) = -843.17426510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.2382489E-02 (-0.6384780E-03) number of electron 560.0000166 magnetization augmentation part 41.5857133 magnetization Broyden mixing: rms(total) = 0.11892E-01 rms(broyden)= 0.11879E-01 rms(prec ) = 0.21598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 2.8952 2.5032 1.1421 1.1421 0.9182 0.9162 0.9162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77855.42211581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.37999471 PAW double counting = 81580.16181587 -81183.35889073 entropy T*S EENTRO = 0.02172388 eigenvalues EBANDS = -5271.11661430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16469262 eV energy without entropy = -843.18641649 energy(sigma->0) = -843.17193391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.7918509E-03 (-0.3651461E-03) number of electron 560.0000166 magnetization augmentation part 41.5908525 magnetization Broyden mixing: rms(total) = 0.13036E-01 rms(broyden)= 0.13030E-01 rms(prec ) = 0.17921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 3.0762 2.5406 1.1374 1.1374 1.1491 1.1491 0.8978 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77869.06810026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.45887470 PAW double counting = 81498.67301711 -81101.82425317 entropy T*S EENTRO = 0.02183081 eigenvalues EBANDS = -5257.59624743 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16548447 eV energy without entropy = -843.18731528 energy(sigma->0) = -843.17276141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2994739E-02 (-0.2571884E-03) number of electron 560.0000166 magnetization augmentation part 41.5896173 magnetization Broyden mixing: rms(total) = 0.89426E-02 rms(broyden)= 0.89320E-02 rms(prec ) = 0.12244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6098 3.4193 2.4672 2.4672 1.0983 1.0983 1.0131 1.0131 0.9559 0.9559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77878.32894756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.49475528 PAW double counting = 81535.48486540 -81138.63334939 entropy T*S EENTRO = 0.02214406 eigenvalues EBANDS = -5248.37734076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.16847921 eV energy without entropy = -843.19062327 energy(sigma->0) = -843.17586056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4845271E-02 (-0.1135633E-03) number of electron 560.0000166 magnetization augmentation part 41.5887526 magnetization Broyden mixing: rms(total) = 0.39297E-02 rms(broyden)= 0.39163E-02 rms(prec ) = 0.55264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7202 4.8809 2.7882 2.4762 1.0751 1.0751 1.0984 1.0984 0.9009 0.9042 0.9042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77888.95659331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.52771974 PAW double counting = 81641.31306287 -81244.46740692 entropy T*S EENTRO = 0.02254629 eigenvalues EBANDS = -5237.78204691 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17332448 eV energy without entropy = -843.19587077 energy(sigma->0) = -843.18083991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1930519E-02 (-0.4941244E-04) number of electron 560.0000166 magnetization augmentation part 41.5868752 magnetization Broyden mixing: rms(total) = 0.35573E-02 rms(broyden)= 0.35523E-02 rms(prec ) = 0.42212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6861 5.3101 2.8050 2.4857 1.1064 1.1064 0.9034 0.9034 1.0257 1.0257 0.9379 0.9379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77893.34539412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.53992505 PAW double counting = 81637.36638170 -81240.52425491 entropy T*S EENTRO = 0.02272689 eigenvalues EBANDS = -5233.40403338 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17525500 eV energy without entropy = -843.19798189 energy(sigma->0) = -843.18283063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.9134416E-03 (-0.9702993E-05) number of electron 560.0000166 magnetization augmentation part 41.5870772 magnetization Broyden mixing: rms(total) = 0.23173E-02 rms(broyden)= 0.23152E-02 rms(prec ) = 0.28125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7671 5.9071 2.8093 2.4536 1.4383 1.4383 1.2041 1.1216 0.9975 0.9266 0.9266 0.9910 0.9910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77894.35033688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.53679916 PAW double counting = 81630.23971317 -81233.39780391 entropy T*S EENTRO = 0.02282015 eigenvalues EBANDS = -5232.39675389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17616844 eV energy without entropy = -843.19898859 energy(sigma->0) = -843.18377516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.9237537E-03 (-0.4752746E-05) number of electron 560.0000166 magnetization augmentation part 41.5873012 magnetization Broyden mixing: rms(total) = 0.13377E-02 rms(broyden)= 0.13335E-02 rms(prec ) = 0.16437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8844 7.2643 3.2301 2.5034 2.3125 1.1575 1.1575 1.1024 1.0461 1.0461 0.8893 0.8893 0.9491 0.9491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77895.23128920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.53303990 PAW double counting = 81617.24072444 -81220.39908715 entropy T*S EENTRO = 0.02297459 eigenvalues EBANDS = -5231.51284854 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17709219 eV energy without entropy = -843.20006679 energy(sigma->0) = -843.18475039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2310 total energy-change (2. order) :-0.4488671E-03 (-0.2581022E-05) number of electron 560.0000166 magnetization augmentation part 41.5874716 magnetization Broyden mixing: rms(total) = 0.97186E-03 rms(broyden)= 0.96895E-03 rms(prec ) = 0.11049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8816 7.5371 3.3248 2.5363 2.4635 1.2661 1.2661 1.0142 1.0142 1.0371 1.0371 0.8856 0.8856 1.0371 1.0371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77895.73932730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.53021827 PAW double counting = 81614.57412395 -81217.73337425 entropy T*S EENTRO = 0.02307913 eigenvalues EBANDS = -5231.00165462 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17754106 eV energy without entropy = -843.20062019 energy(sigma->0) = -843.18523410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2292 total energy-change (2. order) :-0.1244615E-03 (-0.2459001E-05) number of electron 560.0000166 magnetization augmentation part 41.5874030 magnetization Broyden mixing: rms(total) = 0.67856E-03 rms(broyden)= 0.67649E-03 rms(prec ) = 0.75271E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8306 7.7166 3.4806 2.6111 2.4583 1.2373 1.2373 1.0487 1.0487 1.0743 1.0743 1.0202 0.8781 0.8781 0.8476 0.8476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77895.81757295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.53183879 PAW double counting = 81612.65274538 -81215.81160061 entropy T*S EENTRO = 0.02313802 eigenvalues EBANDS = -5230.92560792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17766552 eV energy without entropy = -843.20080354 energy(sigma->0) = -843.18537820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4190947E-04 (-0.4438361E-06) number of electron 560.0000166 magnetization augmentation part 41.5874626 magnetization Broyden mixing: rms(total) = 0.48606E-03 rms(broyden)= 0.48532E-03 rms(prec ) = 0.54003E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9286 8.0488 4.0610 2.7335 2.4639 1.7452 1.3836 1.3836 1.0934 1.0934 1.0093 1.0093 1.0670 1.0670 0.8830 0.9078 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77895.83401815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.53147344 PAW double counting = 81612.54051945 -81215.69893050 entropy T*S EENTRO = 0.02317190 eigenvalues EBANDS = -5230.90931734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17770743 eV energy without entropy = -843.20087934 energy(sigma->0) = -843.18543140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4326719E-04 (-0.5877438E-06) number of electron 560.0000166 magnetization augmentation part 41.5874148 magnetization Broyden mixing: rms(total) = 0.31631E-03 rms(broyden)= 0.31332E-03 rms(prec ) = 0.34005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9524 8.7204 4.7647 2.8495 2.4975 2.0797 1.0879 1.0879 1.2599 1.2599 0.9673 0.9673 1.0177 1.0177 1.0278 0.9219 0.9219 0.7426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77895.87071083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.53276907 PAW double counting = 81613.29198792 -81216.44971206 entropy T*S EENTRO = 0.02324391 eigenvalues EBANDS = -5230.87472247 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17775070 eV energy without entropy = -843.20099461 energy(sigma->0) = -843.18549867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3966692E-05 (-0.2361129E-06) number of electron 560.0000166 magnetization augmentation part 41.5874148 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.45222277 -Hartree energ DENC = -77895.89043140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.53308285 PAW double counting = 81613.43945839 -81216.59709519 entropy T*S EENTRO = 0.02327063 eigenvalues EBANDS = -5230.85543370 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.17775467 eV energy without entropy = -843.20102529 energy(sigma->0) = -843.18551154 -------------------------------------------------------------------------------------------------------- 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 -90.2607 2 -90.2754 3 -90.1891 4 -89.9736 5 -90.0256 6 -90.2192 7 -90.3779 8 -90.1521 9 -90.2209 10 -90.1215 11 -89.9490 12 -90.3626 13 -90.2075 14 -90.2162 15 -90.4032 16 -90.2548 17 -91.0989 18 -89.9863 19 -90.3231 20 -90.1895 21 -90.3570 22 -90.1937 23 -90.1515 24 -90.5069 25 -89.9676 26 -90.5017 27 -90.1851 28 -91.1070 29 -90.7079 30 -90.4852 31 -91.3174 32 -75.4726 33 -76.2461 34 -76.1385 35 -76.0029 36 -76.4854 37 -76.0724 38 -76.1322 39 -75.8476 40 -76.0698 41 -76.2003 42 -76.0782 43 -75.7207 44 -76.1594 45 -76.2748 46 -76.1611 47 -76.6131 48 -75.5002 49 -75.9498 50 -76.0922 51 -76.0158 52 -76.4609 53 -76.1698 54 -76.1467 55 -76.1922 56 -76.0591 57 -76.2498 58 -76.0596 59 -76.2997 60 -76.0917 61 -76.0491 62 -76.3834 63 -75.5006 64 -76.4394 65 -76.1204 66 -76.8308 67 -76.5332 68 -76.3671 69 -76.1032 70 -76.4941 71 -76.0804 72 -76.2899 73 -76.0631 74 -76.4480 75 -76.2313 76 -76.7367 77 -76.2534 78 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----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.003335 0.069904 0.115569 3.61639 1.20186 7.19583 -0.066255 -0.053401 -0.038416 2.95568 0.86288 14.26835 -0.175017 -0.093967 -0.151860 0.95336 3.86737 3.50655 -0.009217 -0.027136 0.011952 0.88511 3.71588 10.83686 -0.169545 0.451307 -0.597215 3.39957 3.60760 5.35624 -0.010053 0.012586 -0.048651 3.34137 3.38550 12.57005 0.066397 0.091335 0.090046 1.23036 6.14443 8.94875 -0.099373 -0.211177 0.243779 3.67381 6.07690 7.18436 -0.024292 0.001293 0.076800 3.16975 5.78508 14.45418 -0.091624 0.118240 -0.150721 1.08088 8.72505 3.43409 0.002090 -0.008382 -0.005333 0.83505 8.52989 10.86021 0.255114 -0.130170 -0.064260 3.47900 8.48857 5.35309 -0.011239 -0.034343 -0.041430 3.34274 8.18581 12.62653 0.060084 -0.180107 0.008286 6.06295 1.68164 9.06016 0.030273 -0.046927 -0.171216 8.44711 0.95776 7.22042 0.073397 -0.023252 -0.071308 7.92794 1.18398 14.44822 0.141612 0.029267 -0.054318 5.78885 3.58967 3.47989 0.043945 -0.028521 0.020733 5.82152 4.13223 10.79981 -0.236183 0.847184 -0.165217 8.22723 3.38064 5.37634 0.023987 0.047600 -0.050621 8.14432 3.43950 12.55632 -0.063989 0.034062 0.001284 6.13485 6.60862 9.02305 -0.058674 -0.068797 0.149784 8.50944 5.88563 7.14719 0.058036 0.029109 0.055678 7.97661 6.40335 15.25906 -0.441732 -0.268096 0.000355 5.86005 8.46696 3.45793 0.044765 0.000582 0.035195 5.72428 9.00627 10.85230 0.360717 -0.661702 0.616419 8.32562 8.27961 5.30484 0.003476 0.010849 -0.073095 8.17395 8.33956 12.76132 0.002638 -0.020590 0.046168 9.40477 3.77163 15.24277 -0.128121 0.082484 0.104402 5.29361 2.07740 15.22066 0.048697 0.836036 0.547679 5.60031 4.96295 16.52951 0.943864 0.322931 0.785571 0.67119 0.16173 2.42132 -0.009135 -0.014374 0.004017 0.76780 0.29346 10.27278 -0.117453 0.022216 -0.092954 2.91128 2.35946 6.28834 0.003214 0.016552 0.017418 2.94917 1.82312 12.94004 -0.006888 -0.022324 0.006627 1.47831 2.63152 2.52086 0.009002 0.034732 -0.004358 1.49556 2.70844 9.72226 -0.020340 -0.158105 -0.091438 4.04844 4.78404 6.27610 0.022742 -0.082213 -0.025659 3.47811 4.27534 13.94240 0.052562 0.144166 0.226650 4.50654 3.02370 4.31286 0.035594 -0.020999 -0.006777 4.34341 3.66693 11.26079 -0.508665 -0.682938 1.268501 2.14386 4.25717 4.55451 -0.046590 0.022475 0.001073 1.90650 3.96266 12.03583 0.048365 0.013914 0.044971 2.57870 0.69806 8.34730 0.032879 -0.003151 -0.033762 1.47675 0.69995 14.93309 -0.079404 -0.031551 -0.026211 0.11021 1.42344 7.87481 -0.040492 0.024982 -0.043248 8.73544 2.24449 15.41989 0.001267 0.003832 -0.017226 0.46855 5.08377 2.57039 -0.004137 -0.008194 0.010247 0.66453 5.14960 10.10374 -0.253546 0.154720 -0.445610 2.97805 7.24526 6.28421 -0.016134 0.058008 -0.025163 3.67153 6.69718 13.17476 0.008501 0.022714 0.303509 1.58928 7.44464 2.49881 0.005380 -0.006574 0.002774 1.37728 7.59736 9.65529 -0.026649 0.117159 0.027482 4.08337 9.68223 6.28579 0.020766 -0.036745 0.004093 3.65329 9.19908 13.85885 0.007205 0.014906 0.016329 4.61780 7.90053 4.34818 0.020865 0.003149 0.010291 4.25961 8.49336 11.33067 0.266271 0.117118 -0.255572 2.24916 9.12422 4.50229 -0.029529 0.025853 0.010016 1.79557 8.43021 12.17290 0.016268 -0.003342 0.023067 2.67365 5.63953 8.39714 0.062692 0.021810 -0.081458 0.25361 6.27231 7.66067 -0.015910 0.062079 -0.087352 9.01714 5.25596 15.90177 0.122439 -0.075840 0.035550 5.41072 9.63904 2.44869 0.007248 -0.013880 -0.002832 5.58200 0.79556 10.34351 0.081048 -0.041142 0.223608 7.93904 1.91280 6.00913 -0.027963 0.033384 0.020850 7.63560 1.95276 13.02489 0.011199 -0.061787 0.035252 6.31234 2.32119 2.53686 -0.016429 0.020128 -0.002391 6.39338 3.17739 9.61049 0.074722 -0.065916 0.166124 8.53974 4.34863 6.64330 -0.012050 -0.096370 -0.052998 8.96333 4.17436 13.72637 0.082976 0.034276 0.011945 9.47558 3.22251 4.35528 0.061224 -0.028014 -0.017838 9.19630 3.19497 11.41241 1.151291 -0.328529 -1.817813 6.95325 3.96298 4.55802 -0.051958 0.015327 -0.002656 6.85424 4.24879 12.05441 -0.006465 -0.004637 -0.044527 7.36775 0.96360 8.43014 -0.081079 0.023998 0.060184 6.51125 0.94875 15.25138 -0.016134 -0.170862 -0.015450 4.92637 1.82554 7.91693 0.060290 0.013200 0.065532 3.83164 1.45610 15.51911 -0.092374 -0.197761 -0.002177 5.37401 4.77851 2.47698 -0.007125 0.002678 -0.025299 5.70209 5.65574 10.26315 -0.187460 0.060575 -0.351062 8.02405 6.79255 5.89061 -0.032540 0.047262 -0.014540 8.11647 6.99982 13.71835 0.197446 0.083996 -0.099735 6.35244 7.18407 2.51896 0.010127 0.012959 -0.001641 6.29235 8.10836 9.62738 -0.009145 0.109874 -0.075217 8.64195 9.21814 6.59683 0.009466 -0.035481 0.000816 8.63595 9.52900 13.90503 -0.005444 0.098834 0.028844 9.57290 8.14634 4.28435 0.070001 -0.025480 -0.003832 9.10077 8.08767 11.38626 -0.726253 0.332697 1.662934 7.05564 8.87635 4.48975 -0.067133 0.043788 -0.020863 6.73173 8.83826 12.16472 -0.035318 0.026281 -0.045205 7.53745 6.07474 8.42896 -0.012956 -0.010741 -0.025570 6.53540 5.63020 15.28499 -1.155187 -0.287121 0.838341 5.04257 6.65376 7.83014 -0.006838 0.020419 -0.065480 3.96997 5.91798 15.93197 0.555125 -0.293505 0.256428 5.51035 3.29711 16.27456 -0.596509 1.200270 -0.185078 5.28318 2.63094 13.67173 -0.098865 -0.072930 -0.117250 8.07955 7.59582 16.37059 0.134739 0.050960 0.097516 1.18083 3.56555 15.77107 0.014949 0.060823 -0.039632 1.61521 6.29899 14.65983 0.484738 -0.173880 0.318718 6.67541 4.73291 17.91348 -0.443123 0.900383 -0.653686 4.23756 6.23098 18.23696 0.645049 -0.746326 -0.744771 0.97890 1.10553 2.51757 0.002663 -0.015864 -0.010420 1.91994 2.91559 1.70414 0.007088 -0.015648 0.000514 0.90863 5.97807 2.57133 0.008703 0.006979 -0.006239 2.02044 7.69333 1.66475 -0.000115 -0.013200 0.013678 5.74587 0.83143 2.53578 0.004198 -0.013032 -0.025636 6.68857 2.58671 1.68167 0.001776 -0.011507 0.004435 5.74850 5.70069 2.54215 0.013959 0.016026 -0.006873 6.74205 7.43679 1.66582 0.006330 -0.018177 0.009780 5.98936 2.22397 13.12695 0.089026 -0.035770 -0.144466 0.79691 0.14405 14.50275 -0.006982 0.014354 0.012260 7.48388 8.35639 16.27926 -0.030305 0.049534 0.002629 1.44488 2.62447 15.80536 0.039584 -0.078116 0.009163 1.15348 5.97593 15.46046 0.011483 0.066081 -0.072707 7.60082 5.10121 18.04122 -1.529902 -0.078844 -0.669341 4.90627 5.86723 18.91515 -1.276739 1.071493 -1.346432 3.63159 6.60126 17.14184 2.564358 -2.344294 0.868242 ----------------------------------------------------------------------------------- total drift: 0.046999 0.028954 0.078643 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -843.1777546664 eV energy without entropy= -843.2010252933 energy(sigma->0) = -843.18551154 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.126 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 0.951 0.465 2.041 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 0.990 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 0.475 2.046 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 1.035 0.560 2.232 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.468 2.031 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 0.899 0.439 1.938 29 0.623 0.954 0.472 2.049 30 0.629 0.981 0.499 2.108 31 0.590 0.761 0.313 1.665 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 1.235 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 4.252 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 2.959 0.006 4.201 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 2.982 0.006 4.225 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 2.988 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 2.995 0.005 4.234 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 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 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 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 2.958 0.007 4.206 77 1.231 3.005 0.005 4.241 78 1.245 2.974 0.008 4.227 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 2.955 0.006 4.201 93 1.231 3.007 0.005 4.242 94 1.249 2.871 0.005 4.125 95 1.233 2.964 0.005 4.202 96 1.246 2.984 0.011 4.241 97 1.243 2.959 0.011 4.212 98 1.246 2.958 0.011 4.215 99 1.247 2.947 0.011 4.204 100 1.242 2.898 0.008 4.148 101 1.230 2.865 0.005 4.100 102 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 0.149 0.006 0.000 0.155 114 0.150 0.006 0.000 0.156 115 0.142 0.005 0.000 0.147 116 0.133 0.005 0.000 0.138 117 0.081 0.002 0.000 0.084 -------------------------------------------------- tot 108.00 238.81 15.92 362.74 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): 1013.224 User time (sec): 824.767 System time (sec): 188.457 Elapsed time (sec): 1013.169 Maximum memory used (kb): 939844. Average memory used (kb): N/A Minor page faults: 297104 Major page faults: 0 Voluntary context switches: 20687