./iterations/neb0_image05_iter45_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 10:41:32 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 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 0.536- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.590 0.617- 39 1.61 99 1.64 94 1.64 51 1.64 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.657 0.652- 92 1.62 97 1.65 82 1.67 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.539 0.222 0.650- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.568 0.515 0.707- 95 1.65 100 1.68 92 1.68 94 1.76 101 2.07 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.552- 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 0.436 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.659- 17 1.65 29 1.67 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.382 0.689 0.564- 14 1.62 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.591- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.863 0.520- 14 1.63 12 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.538 0.679- 29 1.66 24 1.69 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.201 0.556- 17 1.64 21 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.58 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.436 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.105 0.652- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.148 0.662- 30 1.63 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.718 0.586- 28 1.65 24 1.67 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.666 0.584 0.655- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.423 0.594 0.676- 10 1.64 31 1.76 95 0.549 0.350 0.693- 30 1.61 31 1.65 96 0.541 0.270 0.583- 110 0.98 30 1.66 97 0.831 0.780 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.177 0.647 0.630- 114 0.97 10 1.64 100 0.667 0.507 0.765- 115 0.96 31 1.68 101 0.444 0.591 0.771- 116 0.98 117 1.05 31 2.07 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.614 0.227 0.560- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.120 0.613 0.661- 99 0.97 115 0.763 0.530 0.762- 100 0.96 116 0.498 0.631 0.803- 101 0.98 117 0.411 0.651 0.737- 101 1.05 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.302766410 0.088082120 0.608952700 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343340340 0.346837470 0.536323950 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.332268480 0.590099280 0.617468770 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343993620 0.839044730 0.539239210 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811906740 0.123248900 0.617189980 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835811100 0.353500050 0.536041950 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815149860 0.656923340 0.651684200 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838751230 0.856252180 0.544955830 0.964377640 0.387111710 0.650816680 0.539391160 0.222003800 0.650289240 0.567687370 0.515238410 0.706739840 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301889900 0.186937700 0.552454640 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357324650 0.435643080 0.594783040 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.196035940 0.406816740 0.513579310 0.264636230 0.071637870 0.356300840 0.150995080 0.071681350 0.636930220 0.011309780 0.146078830 0.336132900 0.895943160 0.231342730 0.658529800 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381609810 0.689168430 0.564470450 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374670080 0.944686950 0.591463500 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.185051830 0.862891360 0.519519740 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922042100 0.537703950 0.679241230 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783754740 0.200772270 0.556155490 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920809420 0.429177600 0.585894100 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703785820 0.436379370 0.514363310 0.756106810 0.098888730 0.359836870 0.666347290 0.105310910 0.652251550 0.505562790 0.187344010 0.337930610 0.392689450 0.148145670 0.662377660 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834602400 0.718257070 0.585817000 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.883959540 0.979268450 0.594224490 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.691015800 0.906943210 0.519187340 0.773522520 0.623413830 0.359786520 0.665729710 0.584236440 0.655402780 0.517488120 0.682834440 0.334225970 0.422755130 0.593662450 0.676353980 0.549042210 0.350164050 0.693287960 0.540829260 0.270486170 0.582578470 0.830658880 0.780304200 0.699439110 0.120815770 0.366307910 0.672993760 0.177471070 0.647490020 0.630325980 0.667106860 0.507396550 0.765024490 0.444333450 0.591346170 0.771497330 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 0.614299670 0.226734430 0.560281240 0.080811990 0.014754790 0.618983570 0.768964790 0.858083930 0.694911870 0.148399650 0.269704190 0.674384090 0.119932920 0.613168250 0.661156850 0.762981570 0.530353560 0.761702600 0.498304410 0.630919860 0.802985030 0.410581140 0.650580470 0.736987180 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 0.30276641 0.08808212 0.60895270 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34334034 0.34683747 0.53632395 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33226848 0.59009928 0.61746877 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34399362 0.83904473 0.53923921 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81190674 0.12324890 0.61718998 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83581110 0.35350005 0.53604195 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81514986 0.65692334 0.65168420 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83875123 0.85625218 0.54495583 0.96437764 0.38711171 0.65081668 0.53939116 0.22200380 0.65028924 0.56768737 0.51523841 0.70673984 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30188990 0.18693770 0.55245464 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35732465 0.43564308 0.59478304 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19603594 0.40681674 0.51357931 0.26463623 0.07163787 0.35630084 0.15099508 0.07168135 0.63693022 0.01130978 0.14607883 0.33613290 0.89594316 0.23134273 0.65852980 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38160981 0.68916843 0.56447045 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37467008 0.94468695 0.59146350 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18505183 0.86289136 0.51951974 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92204210 0.53770395 0.67924123 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78375474 0.20077227 0.55615549 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92080942 0.42917760 0.58589410 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70378582 0.43637937 0.51436331 0.75610681 0.09888873 0.35983687 0.66634729 0.10531091 0.65225155 0.50556279 0.18734401 0.33793061 0.39268945 0.14814567 0.66237766 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83460240 0.71825707 0.58581700 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88395954 0.97926845 0.59422449 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69101580 0.90694321 0.51918734 0.77352252 0.62341383 0.35978652 0.66572971 0.58423644 0.65540278 0.51748812 0.68283444 0.33422597 0.42275513 0.59366245 0.67635398 0.54904221 0.35016405 0.69328796 0.54082926 0.27048617 0.58257847 0.83065888 0.78030420 0.69943911 0.12081577 0.36630791 0.67299376 0.17747107 0.64749002 0.63032598 0.66710686 0.50739655 0.76502449 0.44433345 0.59134617 0.77149733 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 0.61429967 0.22673443 0.56028124 0.08081199 0.01475479 0.61898357 0.76896479 0.85808393 0.69491187 0.14839965 0.26970419 0.67438409 0.11993292 0.61316825 0.66115685 0.76298157 0.53035356 0.76170260 0.49830441 0.63091986 0.80298503 0.41058114 0.65058047 0.73698718 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95025278 0.85830036 14.26634899 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34561814 3.37969530 12.56482588 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23773040 5.75011622 14.46586075 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35198391 8.17592034 12.63312366 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91147908 1.20097672 14.45932935 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14441082 3.44461761 12.55821927 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94308108 6.40127124 15.26744890 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17306039 8.34359524 12.76705080 9.39720433 3.77214038 15.24712492 5.25600007 2.16327607 15.23476822 5.53172739 5.02064794 16.55727481 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94171179 1.82158077 12.94273052 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48188573 4.24504558 13.93438673 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.91023693 3.96415250 12.03197173 2.57870011 0.69806233 8.34730206 1.47134438 0.69848601 14.92179738 0.11020612 1.42343886 7.87481402 8.73035685 2.25427759 15.42782542 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71852810 6.71547772 13.22423307 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65090515 9.20533194 13.85661761 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80320425 8.40828954 12.17114222 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98467328 5.23955935 15.91304618 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63715699 1.95638925 13.02943285 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97266165 4.18204387 13.72613949 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85791424 4.25222022 12.05033903 7.36774671 0.96360343 8.43014304 6.49310122 1.02618321 15.28074059 4.92636561 1.82553998 7.91693019 3.82649166 1.44357882 15.51797186 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13263286 6.99892673 13.72433321 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.61358462 9.54230514 13.92130120 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73347908 8.83754486 12.16335486 7.53745096 6.07474385 8.42896346 6.48708333 5.69298683 15.35456660 5.04256984 6.65375729 7.83013907 4.11946127 5.78483688 15.84540461 5.35004299 3.41211056 16.24212847 5.27001337 2.63570380 13.64846197 8.09420594 7.60353382 16.38623565 1.17726752 3.56942149 15.76668245 1.72933490 6.30934995 14.76707536 6.50050272 4.94423435 17.92274894 4.32972732 5.76226631 18.07439257 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 5.98593256 2.20937284 13.12608960 0.78745789 0.14377540 14.50134900 7.49303898 8.36144440 16.28017292 1.44605368 2.62808393 15.79925466 1.16866475 5.97490764 15.48937111 7.43473657 5.16793480 17.84492477 4.85563763 6.14788501 18.81207633 4.00083401 6.33946429 17.26589982 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1360 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4241105E+04 (-0.2386211E+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 = 46153.47758988 -Hartree energ DENC = -76260.40145293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36366378 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00485760 eigenvalues EBANDS = -1925.39931240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4241.10526233 eV energy without entropy = 4241.10040473 energy(sigma->0) = 4241.10364313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4664684E+04 (-0.4568825E+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 = 46153.47758988 -Hartree energ DENC = -76260.40145293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36366378 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01670446 eigenvalues EBANDS = -6590.09478706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.57836547 eV energy without entropy = -423.59506993 energy(sigma->0) = -423.58393362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5183464E+03 (-0.5160394E+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 = 46153.47758988 -Hartree energ DENC = -76260.40145293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36366378 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01306921 eigenvalues EBANDS = -7108.43753509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.92474874 eV energy without entropy = -941.93781796 energy(sigma->0) = -941.92910515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1248054E+02 (-0.1243301E+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 = 46153.47758988 -Hartree energ DENC = -76260.40145293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36366378 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01298430 eigenvalues EBANDS = -7120.91799399 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.40529255 eV energy without entropy = -954.41827685 energy(sigma->0) = -954.40962065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4114740E+00 (-0.4109057E+00) number of electron 560.0000071 magnetization augmentation part 51.8972120 magnetization Broyden mixing: rms(total) = 0.81153E+01 rms(broyden)= 0.81098E+01 rms(prec ) = 0.84273E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -76260.40145293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36366378 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01293600 eigenvalues EBANDS = -7121.32941969 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.81676657 eV energy without entropy = -954.82970256 energy(sigma->0) = -954.82107857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080454E+03 (-0.4698276E+02) number of electron 560.0000061 magnetization augmentation part 42.2641266 magnetization Broyden mixing: rms(total) = 0.37505E+01 rms(broyden)= 0.37482E+01 rms(prec ) = 0.37837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -77576.03729552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.12445862 PAW double counting = 45853.81475085 -45457.16974404 entropy T*S EENTRO = 0.01214666 eigenvalues EBANDS = -5757.71047652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77139909 eV energy without entropy = -846.78354575 energy(sigma->0) = -846.77544798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4900654E+00 (-0.1458537E+01) number of electron 560.0000060 magnetization augmentation part 41.5729741 magnetization Broyden mixing: rms(total) = 0.14559E+01 rms(broyden)= 0.14557E+01 rms(prec ) = 0.14846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.2770 1.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -77795.54555356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26079951 PAW double counting = 65423.75150230 -65026.79720850 entropy T*S EENTRO = 0.01260222 eigenvalues EBANDS = -5549.15823652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28133368 eV energy without entropy = -846.29393590 energy(sigma->0) = -846.28553442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3727713E+00 (-0.9821160E-01) number of electron 560.0000060 magnetization augmentation part 41.7892289 magnetization Broyden mixing: rms(total) = 0.59538E+00 rms(broyden)= 0.59536E+00 rms(prec ) = 0.61395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 1.0857 1.0857 2.5057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -77903.05430307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.17380716 PAW double counting = 75333.17064922 -74936.25828695 entropy T*S EENTRO = 0.02253742 eigenvalues EBANDS = -5445.15772702 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90856236 eV energy without entropy = -845.93109978 energy(sigma->0) = -845.91607483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9951260E-01 (-0.4374751E-01) number of electron 560.0000061 magnetization augmentation part 41.7125424 magnetization Broyden mixing: rms(total) = 0.98479E-01 rms(broyden)= 0.98275E-01 rms(prec ) = 0.11578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.5067 1.3195 1.0280 1.0280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78043.83473540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12119582 PAW double counting = 83204.62881727 -82808.28114740 entropy T*S EENTRO = 0.06955806 eigenvalues EBANDS = -5309.70749899 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80904976 eV energy without entropy = -845.87860782 energy(sigma->0) = -845.83223578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.4912153E-02 (-0.9655828E-02) number of electron 560.0000055 magnetization augmentation part 41.6765404 magnetization Broyden mixing: rms(total) = 0.14560E+00 rms(broyden)= 0.14486E+00 rms(prec ) = 0.16579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 2.5062 1.4730 1.0347 1.0347 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78071.79172646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57632677 PAW double counting = 82766.26890513 -82369.88338269 entropy T*S EENTRO = 0.11406671 eigenvalues EBANDS = -5282.28308793 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.80413761 eV energy without entropy = -845.91820432 energy(sigma->0) = -845.84215985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.3008770E-01 (-0.4359804E-02) number of electron 560.0000059 magnetization augmentation part 41.6775850 magnetization Broyden mixing: rms(total) = 0.96353E-01 rms(broyden)= 0.96110E-01 rms(prec ) = 0.10737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1393 2.5244 1.5401 1.0328 1.0328 0.3528 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78075.91155637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65657894 PAW double counting = 82649.17855998 -82252.76379609 entropy T*S EENTRO = 0.12159655 eigenvalues EBANDS = -5278.25019380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.77404991 eV energy without entropy = -845.89564646 energy(sigma->0) = -845.81458210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3544596E-02 (-0.4288533E-02) number of electron 560.0000058 magnetization augmentation part 41.6782368 magnetization Broyden mixing: rms(total) = 0.68536E-01 rms(broyden)= 0.68303E-01 rms(prec ) = 0.84862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1161 2.5504 1.7628 1.0293 1.0293 0.5690 0.5690 0.3030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78083.86308629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73614314 PAW double counting = 82591.09676310 -82194.65537068 entropy T*S EENTRO = 0.12167827 eigenvalues EBANDS = -5270.40139374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.77050532 eV energy without entropy = -845.89218358 energy(sigma->0) = -845.81106474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.8267695E-02 (-0.3173603E-02) number of electron 560.0000060 magnetization augmentation part 41.6827449 magnetization Broyden mixing: rms(total) = 0.61985E-01 rms(broyden)= 0.61558E-01 rms(prec ) = 0.74885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 2.5518 1.7471 1.0262 1.0262 0.6971 0.6971 0.2865 0.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78096.68076312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83928185 PAW double counting = 82445.31889371 -82048.81950656 entropy T*S EENTRO = 0.12587222 eigenvalues EBANDS = -5257.74077658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76223762 eV energy without entropy = -845.88810985 energy(sigma->0) = -845.80419503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.3430358E-02 (-0.2518358E-02) number of electron 560.0000060 magnetization augmentation part 41.6838412 magnetization Broyden mixing: rms(total) = 0.26957E-01 rms(broyden)= 0.26474E-01 rms(prec ) = 0.40998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1054 2.6370 2.3874 1.0700 1.0700 0.7737 0.7116 0.7116 0.3293 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78101.40444419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86476069 PAW double counting = 82412.31765721 -82015.80680801 entropy T*S EENTRO = 0.12734521 eigenvalues EBANDS = -5253.05207904 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.75880727 eV energy without entropy = -845.88615248 energy(sigma->0) = -845.80125567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.3098677E-02 (-0.1289946E-02) number of electron 560.0000060 magnetization augmentation part 41.6871848 magnetization Broyden mixing: rms(total) = 0.42107E-01 rms(broyden)= 0.41799E-01 rms(prec ) = 0.54134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 2.5986 2.3946 1.0579 1.0579 0.9033 0.9033 0.5188 0.5188 0.3276 0.2308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78122.67025221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98894223 PAW double counting = 82219.54645229 -81822.96602168 entropy T*S EENTRO = 0.13533298 eigenvalues EBANDS = -5231.98492307 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.75570859 eV energy without entropy = -845.89104157 energy(sigma->0) = -845.80081958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.1591107E-02 (-0.9062230E-03) number of electron 560.0000060 magnetization augmentation part 41.6862846 magnetization Broyden mixing: rms(total) = 0.20956E-01 rms(broyden)= 0.20860E-01 rms(prec ) = 0.28515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0773 2.5097 2.5097 1.2976 1.2976 1.0700 1.0700 0.5789 0.5789 0.3526 0.3526 0.2330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78126.11387829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00486103 PAW double counting = 82219.80544706 -81823.22448269 entropy T*S EENTRO = 0.13542265 eigenvalues EBANDS = -5228.55624811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.75411748 eV energy without entropy = -845.88954013 energy(sigma->0) = -845.79925836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) :-0.1204739E-02 (-0.2799032E-03) number of electron 560.0000060 magnetization augmentation part 41.6844582 magnetization Broyden mixing: rms(total) = 0.15089E-01 rms(broyden)= 0.14880E-01 rms(prec ) = 0.21034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1047 2.7351 2.5659 1.8250 1.1018 1.0209 1.0209 0.9011 0.5367 0.5367 0.4410 0.3364 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78135.32977446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04421923 PAW double counting = 82230.25468462 -81833.66821903 entropy T*S EENTRO = 0.13601059 eigenvalues EBANDS = -5219.38700403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.75532222 eV energy without entropy = -845.89133281 energy(sigma->0) = -845.80065908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2353970E-02 (-0.2121287E-03) number of electron 560.0000060 magnetization augmentation part 41.6852383 magnetization Broyden mixing: rms(total) = 0.75115E-02 rms(broyden)= 0.74539E-02 rms(prec ) = 0.11486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1730 3.1146 2.6789 2.1369 1.0364 1.0364 1.0957 1.0510 1.0510 0.5393 0.5393 0.3906 0.3443 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78146.08791726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07771279 PAW double counting = 82239.79087013 -81843.19231115 entropy T*S EENTRO = 0.13922079 eigenvalues EBANDS = -5208.68001236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.75767619 eV energy without entropy = -845.89689698 energy(sigma->0) = -845.80408312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3563152E-02 (-0.1975886E-03) number of electron 560.0000060 magnetization augmentation part 41.6851716 magnetization Broyden mixing: rms(total) = 0.77645E-02 rms(broyden)= 0.77417E-02 rms(prec ) = 0.99717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 3.6378 2.5865 1.8926 1.2737 1.1566 1.1566 0.9144 0.9144 0.7662 0.5324 0.5324 0.3870 0.3451 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78153.85404667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09635161 PAW double counting = 82252.22466772 -81855.62699923 entropy T*S EENTRO = 0.14019880 eigenvalues EBANDS = -5200.93617244 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76123934 eV energy without entropy = -845.90143815 energy(sigma->0) = -845.80797228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.1697919E-02 (-0.6917916E-04) number of electron 560.0000060 magnetization augmentation part 41.6850057 magnetization Broyden mixing: rms(total) = 0.84847E-02 rms(broyden)= 0.84340E-02 rms(prec ) = 0.10686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 3.7842 2.6552 2.2985 1.1069 1.1069 0.9697 0.9697 1.0566 0.9796 0.7551 0.5339 0.5339 0.3848 0.3455 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78157.30382791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10667066 PAW double counting = 82254.07529973 -81857.47638515 entropy T*S EENTRO = 0.14102578 eigenvalues EBANDS = -5197.50048125 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76293726 eV energy without entropy = -845.90396304 energy(sigma->0) = -845.80994586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1258770E-02 (-0.2447113E-04) number of electron 560.0000060 magnetization augmentation part 41.6846895 magnetization Broyden mixing: rms(total) = 0.34101E-02 rms(broyden)= 0.33595E-02 rms(prec ) = 0.46234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 4.3640 2.6663 2.4353 1.4496 1.4496 0.9757 0.9757 1.0627 1.0627 0.8338 0.5367 0.5367 0.6046 0.3858 0.3454 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78159.11984129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10764692 PAW double counting = 82269.79112270 -81873.19471459 entropy T*S EENTRO = 0.14057668 eigenvalues EBANDS = -5195.68374732 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76419603 eV energy without entropy = -845.90477271 energy(sigma->0) = -845.81105492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1615587E-02 (-0.1904274E-04) number of electron 560.0000060 magnetization augmentation part 41.6844997 magnetization Broyden mixing: rms(total) = 0.22100E-02 rms(broyden)= 0.22034E-02 rms(prec ) = 0.29874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 5.4452 2.7048 2.4332 1.5063 1.5063 0.9427 0.9427 1.0809 1.0809 0.9775 0.8047 0.5364 0.5364 0.5963 0.3856 0.3454 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78161.90698897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11287394 PAW double counting = 82279.24463549 -81882.64940065 entropy T*S EENTRO = 0.14083031 eigenvalues EBANDS = -5192.90252261 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76581162 eV energy without entropy = -845.90664193 energy(sigma->0) = -845.81275505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.9683750E-03 (-0.7072752E-05) number of electron 560.0000060 magnetization augmentation part 41.6843201 magnetization Broyden mixing: rms(total) = 0.16370E-02 rms(broyden)= 0.16268E-02 rms(prec ) = 0.21481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 6.1632 2.8666 2.4614 1.5544 1.5544 1.3797 0.9661 0.9661 1.0076 1.0076 0.8880 0.8880 0.5361 0.5361 0.5704 0.3857 0.3454 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78163.53476412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11516215 PAW double counting = 82280.49630608 -81883.90256748 entropy T*S EENTRO = 0.14090115 eigenvalues EBANDS = -5191.27657863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76677999 eV energy without entropy = -845.90768114 energy(sigma->0) = -845.81374704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.4543442E-03 (-0.5944254E-05) number of electron 560.0000060 magnetization augmentation part 41.6841681 magnetization Broyden mixing: rms(total) = 0.17573E-02 rms(broyden)= 0.17428E-02 rms(prec ) = 0.20792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 6.6605 2.8176 2.4141 1.8183 1.8183 1.3451 0.9637 0.9637 1.0309 1.0309 0.9312 0.7115 0.7115 0.5366 0.5366 0.5745 0.3856 0.3454 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78164.07012080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11477244 PAW double counting = 82281.18645925 -81884.59391395 entropy T*S EENTRO = 0.14077608 eigenvalues EBANDS = -5190.73996822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76723434 eV energy without entropy = -845.90801042 energy(sigma->0) = -845.81415970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2150788E-03 (-0.2292876E-05) number of electron 560.0000060 magnetization augmentation part 41.6842254 magnetization Broyden mixing: rms(total) = 0.86356E-03 rms(broyden)= 0.85605E-03 rms(prec ) = 0.99776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 6.9353 2.9531 2.3326 2.3326 1.3912 1.3912 1.0128 1.0128 0.9155 0.9155 1.0261 1.0261 0.8310 0.5362 0.5362 0.2344 0.3454 0.3857 0.5827 0.5490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78164.44344382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11503894 PAW double counting = 82279.19539079 -81882.60261174 entropy T*S EENTRO = 0.14090213 eigenvalues EBANDS = -5190.36748658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76744942 eV energy without entropy = -845.90835154 energy(sigma->0) = -845.81441679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1098687E-03 (-0.1044665E-05) number of electron 560.0000060 magnetization augmentation part 41.6842479 magnetization Broyden mixing: rms(total) = 0.64131E-03 rms(broyden)= 0.63978E-03 rms(prec ) = 0.75954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 7.0818 3.0040 2.5043 2.5043 1.2949 1.2949 1.0750 1.0750 1.1378 1.1378 1.0032 0.9145 0.9145 0.6984 0.6984 0.5362 0.5362 0.2344 0.3454 0.3857 0.5471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78164.54573584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11470156 PAW double counting = 82278.90537586 -81882.31271765 entropy T*S EENTRO = 0.14086297 eigenvalues EBANDS = -5190.26480706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76755929 eV energy without entropy = -845.90842226 energy(sigma->0) = -845.81451361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.6292960E-04 (-0.6112965E-06) number of electron 560.0000060 magnetization augmentation part 41.6843272 magnetization Broyden mixing: rms(total) = 0.68693E-03 rms(broyden)= 0.68528E-03 rms(prec ) = 0.83813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 7.6358 3.5076 2.7166 2.2273 2.2273 1.2312 1.2312 1.1188 1.1188 1.0594 1.0594 0.8814 0.8814 0.8289 0.8289 0.5362 0.5362 0.2344 0.3454 0.3857 0.6075 0.5514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78164.57744050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11463294 PAW double counting = 82278.69144498 -81882.09858381 entropy T*S EENTRO = 0.14079879 eigenvalues EBANDS = -5190.23323548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76762221 eV energy without entropy = -845.90842100 energy(sigma->0) = -845.81455514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4602035E-04 (-0.3768705E-06) number of electron 560.0000060 magnetization augmentation part 41.6842920 magnetization Broyden mixing: rms(total) = 0.17498E-03 rms(broyden)= 0.16752E-03 rms(prec ) = 0.21285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 7.8669 3.8873 2.6621 2.3292 2.3292 1.2037 1.2037 1.2609 1.2609 0.8925 0.8925 1.0422 1.0422 0.9533 0.8544 0.8544 0.5362 0.5362 0.2344 0.3454 0.3857 0.6134 0.5514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78164.57650901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11483193 PAW double counting = 82279.07640295 -81882.48370725 entropy T*S EENTRO = 0.14070148 eigenvalues EBANDS = -5190.23414920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76766824 eV energy without entropy = -845.90836971 energy(sigma->0) = -845.81456873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1223469E-04 (-0.2291893E-06) number of electron 560.0000060 magnetization augmentation part 41.6842734 magnetization Broyden mixing: rms(total) = 0.14890E-03 rms(broyden)= 0.14747E-03 rms(prec ) = 0.16871E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4491 7.9267 4.0206 2.7550 2.3027 2.2175 1.4015 1.4015 1.1758 1.1758 1.0556 1.0556 0.8851 0.8851 0.9356 0.9356 0.7287 0.7287 0.5362 0.5362 0.2344 0.3454 0.3857 0.5995 0.5542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78164.57694142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11488877 PAW double counting = 82279.06395534 -81882.47121956 entropy T*S EENTRO = 0.14067853 eigenvalues EBANDS = -5190.23380300 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76768047 eV energy without entropy = -845.90835900 energy(sigma->0) = -845.81457331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3737303E-05 (-0.5840387E-07) number of electron 560.0000060 magnetization augmentation part 41.6842734 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.47758988 -Hartree energ DENC = -78164.56502054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11491511 PAW double counting = 82278.98352471 -81882.39073661 entropy T*S EENTRO = 0.14066522 eigenvalues EBANDS = -5190.24579296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76768421 eV energy without entropy = -845.90834942 energy(sigma->0) = -845.81457261 -------------------------------------------------------------------------------------------------------- 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 -90.0803 2 -90.0873 3 -90.0666 4 -89.8648 5 -89.9041 6 -90.0625 7 -90.2141 8 -89.9822 9 -90.0270 10 -89.8410 11 -89.8652 12 -90.2343 13 -90.0599 14 -90.1144 15 -90.2198 16 -90.0436 17 -91.0207 18 -89.8686 19 -90.1919 20 -90.0239 21 -90.2908 22 -89.9993 23 -89.9472 24 -90.4690 25 -89.8700 26 -90.3591 27 -90.0342 28 -91.0663 29 -90.6334 30 -90.4464 31 -90.6152 32 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-795.96373 -782.26324 -10.51085 -3.59460 0.89948 augment 336.21456 331.52776 329.88491 -0.12327 1.38176 1.91159 Kinetic 10544.84049 10469.17467 10438.72177 -3.09639 20.57226 29.14079 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7926241 -24.6273782 -43.0906759 8.7539423 2.7854447 -0.1184066 in kB -11.3745054 -17.7376632 -31.0356989 6.3049537 2.0061932 -0.0852814 external PRESSURE = -20.0492892 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-.829E+01 -.196E+01 0.421E+00 0.109E-03 -.887E-04 0.129E-03 -.272E+02 -.501E+02 -.179E+03 0.313E+02 0.530E+02 0.185E+03 -.432E+01 -.285E+01 -.616E+01 -.680E-04 -.970E-04 0.132E-03 0.467E+02 -.766E+02 -.113E+03 -.489E+02 0.796E+02 0.110E+03 0.212E+01 -.316E+01 0.459E+01 -.441E-04 -.582E-04 0.143E-03 ----------------------------------------------------------------------------------------------- -.113E+03 -.873E+02 0.771E+02 -.220E-12 0.213E-12 0.139E-11 0.113E+03 0.873E+02 -.770E+02 -.336E-04 -.216E-02 -.279E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.021393 0.072487 -0.003736 3.61639 1.20186 7.19583 -0.071210 -0.050021 -0.001978 2.95025 0.85830 14.26635 -0.048116 0.002137 -0.066076 0.95336 3.86737 3.50655 -0.033325 0.002667 0.087532 0.88511 3.71588 10.83686 -0.164373 0.406647 -0.718056 3.39957 3.60760 5.35624 0.011382 0.011286 0.050755 3.34562 3.37970 12.56483 0.035629 0.002190 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14.92180 -0.162287 0.015462 0.095703 0.11021 1.42344 7.87481 -0.027766 0.021224 -0.019379 8.73036 2.25428 15.42783 0.030294 -0.021430 0.046003 0.46855 5.08377 2.57039 0.013191 -0.003439 -0.020686 0.66453 5.14960 10.10374 -0.269601 0.134754 -0.383137 2.97805 7.24526 6.28421 -0.020462 0.083421 -0.064094 3.71853 6.71548 13.22423 -0.007708 -0.120814 0.037172 1.58928 7.44464 2.49881 0.009486 -0.013481 -0.037007 1.37728 7.59736 9.65529 -0.047358 0.114114 0.039406 4.08337 9.68223 6.28579 0.018305 -0.055768 -0.031959 3.65091 9.20533 13.85662 0.077160 -0.124042 -0.074614 4.61780 7.90053 4.34818 0.053061 0.008027 -0.037538 4.25961 8.49336 11.33067 0.240506 0.067011 -0.165266 2.24916 9.12422 4.50229 -0.065431 0.024731 -0.047726 1.80320 8.40829 12.17114 -0.012681 -0.015388 0.027244 2.67365 5.63953 8.39714 0.046092 0.019692 -0.060132 0.25361 6.27231 7.66067 -0.002053 0.046896 -0.064116 8.98467 5.23956 15.91305 -0.018847 0.114063 0.058645 5.41072 9.63904 2.44869 0.023487 -0.016095 -0.030366 5.58200 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-0.478253 0.97890 1.10553 2.51757 -0.000917 -0.005853 0.006027 1.91994 2.91559 1.70414 0.005885 -0.011183 0.020500 0.90863 5.97807 2.57133 -0.003087 -0.012363 0.011315 2.02044 7.69333 1.66475 -0.000574 -0.010640 0.037844 5.74587 0.83143 2.53578 0.000679 -0.016564 -0.011718 6.68857 2.58671 1.68167 -0.000037 -0.005038 0.025356 5.74850 5.70069 2.54215 0.004887 -0.011160 0.008230 6.74205 7.43679 1.66582 0.007584 -0.014594 0.033645 5.98593 2.20937 13.12609 -0.002246 -0.014718 -0.024998 0.78746 0.14378 14.50135 -0.060585 -0.037380 -0.031158 7.49304 8.36144 16.28017 0.080240 -0.009393 0.004439 1.44605 2.62808 15.79925 0.014476 -0.002316 -0.009612 1.16866 5.97491 15.48937 0.194403 -0.080410 0.070381 7.43474 5.16793 17.84492 0.468900 0.004472 -0.209547 4.85564 6.14789 18.81208 -0.227621 0.079234 -0.651647 4.00083 6.33946 17.26590 -0.133856 -0.205046 1.304333 ----------------------------------------------------------------------------------- total drift: 0.087593 0.077427 0.044918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.7676842073 eV energy without entropy= -845.9083494237 energy(sigma->0) = -845.81457261 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.633 0.996 0.513 2.141 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.531 2.154 6 0.619 0.975 0.509 2.103 7 0.607 0.935 0.480 2.022 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.974 0.499 2.096 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.115 13 0.619 0.974 0.508 2.102 14 0.623 0.987 0.518 2.129 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.938 0.461 2.018 25 0.629 0.982 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.980 0.519 2.116 28 0.600 0.892 0.432 1.924 29 0.624 0.961 0.478 2.063 30 0.624 0.970 0.491 2.085 31 0.592 0.877 0.432 1.901 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.237 2.977 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.236 3.009 0.006 4.251 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.219 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.974 0.010 4.223 46 1.230 3.006 0.005 4.241 47 1.236 2.964 0.006 4.206 48 1.238 2.973 0.009 4.220 49 1.232 2.999 0.005 4.237 50 1.234 2.988 0.006 4.229 51 1.235 2.988 0.006 4.229 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 2.990 0.007 4.238 56 1.235 2.990 0.006 4.231 57 1.233 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.240 2.949 0.006 4.196 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 2.996 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.951 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.244 2.974 0.008 4.226 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.967 0.004 4.201 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.947 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.957 0.006 4.201 89 1.233 2.994 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.241 2.973 0.006 4.220 93 1.230 3.008 0.005 4.243 94 1.236 2.971 0.005 4.213 95 1.229 2.998 0.005 4.231 96 1.246 2.979 0.010 4.236 97 1.244 2.949 0.011 4.204 98 1.246 2.957 0.011 4.214 99 1.240 2.965 0.010 4.215 100 1.248 2.952 0.011 4.211 101 1.249 2.937 0.012 4.198 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.156 0.006 0.000 0.162 116 0.149 0.005 0.000 0.155 117 0.127 0.005 0.000 0.133 -------------------------------------------------- tot 108.07 239.25 16.08 363.40 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1006.206 User time (sec): 797.286 System time (sec): 208.921 Elapsed time (sec): 1007.114 Maximum memory used (kb): 953692. Average memory used (kb): N/A Minor page faults: 333371 Major page faults: 0 Voluntary context switches: 25160