vasp.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 2025.07.02 01:13:30 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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.094 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.840 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.654 0.649- 92 1.63 97 1.64 82 1.65 62 1.68 25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.967 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.572 0.511 0.692- 92 1.63 100 1.64 94 1.64 95 1.64 32 0.072 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.029 0.438- 12 1.62 1 1.63 34 0.302 0.241 0.268- 2 1.63 6 1.63 35 0.297 0.186 0.551- 3 1.64 7 1.66 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.360 0.435 0.594- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.408 0.513- 5 1.59 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.150 0.070 0.637- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.659- 17 1.65 29 1.67 48 0.051 0.520 0.110- 104 1.00 4 1.61 49 0.071 0.527 0.431- 5 1.63 8 1.63 50 0.308 0.742 0.268- 9 1.63 13 1.63 51 0.386 0.689 0.567- 14 1.62 10 1.64 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.376 0.945 0.591- 3 1.62 14 1.63 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.857 0.519- 14 1.63 12 1.64 60 0.277 0.577 0.358- 8 1.63 9 1.63 61 0.029 0.642 0.327- 23 1.62 8 1.62 62 0.922 0.535 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.786 0.202 0.556- 17 1.64 21 1.64 67 0.651 0.237 0.108- 107 0.97 18 1.67 68 0.659 0.325 0.410- 15 1.63 19 1.63 69 0.879 0.445 0.283- 23 1.62 20 1.62 70 0.926 0.428 0.586- 21 1.61 29 1.63 71 0.975 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.436 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.151 0.661- 30 1.62 3 1.65 79 0.554 0.489 0.106- 108 1.00 18 1.61 80 0.588 0.579 0.438- 19 1.62 22 1.62 81 0.826 0.696 0.251- 23 1.62 27 1.63 82 0.847 0.719 0.585- 28 1.64 24 1.65 83 0.655 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.890 0.944 0.281- 16 1.62 27 1.63 86 0.889 0.979 0.593- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.67 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.67 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.675 0.573 0.643- 31 1.63 24 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.425 0.585 0.679- 31 1.64 10 1.66 95 0.574 0.343 0.688- 30 1.62 31 1.64 96 0.538 0.258 0.579- 110 0.98 30 1.65 97 0.826 0.773 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.183 0.647 0.635- 114 0.97 10 1.63 100 0.620 0.551 0.757- 115 0.97 31 1.64 101 0.384 0.679 0.797- 117 0.97 116 0.98 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.616 0.223 0.557- 96 0.98 111 0.079 0.012 0.619- 45 0.98 112 0.768 0.854 0.694- 97 0.97 113 0.151 0.269 0.675- 98 0.98 114 0.136 0.609 0.668- 99 0.97 115 0.717 0.541 0.766- 100 0.97 116 0.474 0.635 0.802- 101 0.98 117 0.372 0.676 0.756- 101 0.97 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) 0.128209070 0.127878220 0.385805960 0.373878220 0.121776770 0.306941700 0.300592790 0.087734360 0.607957140 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345205160 0.344563430 0.535942560 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.335255190 0.589071560 0.618806470 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347318500 0.836817440 0.539376180 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.815101600 0.121977490 0.616719760 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839651780 0.354032800 0.535981770 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.821069700 0.653804060 0.648868010 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.843018120 0.856778580 0.544312690 0.966834840 0.386106450 0.651024540 0.543385910 0.212820200 0.646914980 0.572343830 0.510766920 0.691658530 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.296684420 0.185743620 0.551233160 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360152830 0.435426600 0.594437440 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199113670 0.407657830 0.513090520 0.267386660 0.070075480 0.356091680 0.149611870 0.069802810 0.636824710 0.014060210 0.144516440 0.335923740 0.895672000 0.230925840 0.658917950 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386392080 0.689004980 0.566732440 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.375664530 0.945083470 0.590800130 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187949160 0.856597390 0.519212190 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922283120 0.535336800 0.679879120 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786169430 0.202204380 0.556382540 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.926488900 0.428165840 0.585664760 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706524440 0.435707130 0.514321540 0.758857240 0.097326340 0.359627710 0.668004790 0.095759230 0.649696410 0.508313220 0.185781620 0.337721450 0.392580450 0.151169450 0.660932000 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.846852710 0.718714550 0.584535700 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888661640 0.979359360 0.593339150 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693863160 0.905841500 0.519109140 0.776272950 0.621851440 0.359577360 0.674992680 0.572704000 0.642945100 0.520238550 0.681272050 0.334016810 0.424829950 0.585422910 0.678857650 0.573622210 0.342700000 0.688103370 0.538057710 0.257918500 0.578881810 0.825756130 0.773393560 0.697906980 0.123190900 0.365176100 0.673071950 0.182853880 0.646697960 0.634505080 0.619920770 0.550768690 0.756604630 0.384359580 0.679000140 0.797496160 0.103209170 0.111891680 0.107252070 0.199782210 0.297647160 0.072531480 0.095997370 0.611930840 0.109547030 0.210096160 0.787957310 0.070850130 0.592413900 0.083762460 0.108029380 0.689157360 0.263895470 0.071572350 0.592684210 0.583464760 0.108301390 0.694646070 0.761629530 0.070895660 0.616317780 0.223321050 0.556615000 0.079106410 0.012267000 0.619202290 0.767996470 0.854172490 0.694264320 0.150836560 0.268812070 0.675419890 0.136484300 0.608991600 0.667813390 0.716743510 0.540593760 0.765529630 0.473798600 0.634845750 0.801825910 0.371788990 0.676051490 0.756314790 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) 0.12820907 0.12787822 0.38580596 0.37387822 0.12177677 0.30694170 0.30059279 0.08773436 0.60795714 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34520516 0.34456343 0.53594256 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33525519 0.58907156 0.61880647 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34731850 0.83681744 0.53937618 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81510160 0.12197749 0.61671976 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83965178 0.35403280 0.53598177 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82106970 0.65380406 0.64886801 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84301812 0.85677858 0.54431269 0.96683484 0.38610645 0.65102454 0.54338591 0.21282020 0.64691498 0.57234383 0.51076692 0.69165853 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29668442 0.18574362 0.55123316 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36015283 0.43542660 0.59443744 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19911367 0.40765783 0.51309052 0.26738666 0.07007548 0.35609168 0.14961187 0.06980281 0.63682471 0.01406021 0.14451644 0.33592374 0.89567200 0.23092584 0.65891795 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38639208 0.68900498 0.56673244 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37566453 0.94508347 0.59080013 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18794916 0.85659739 0.51921219 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92228312 0.53533680 0.67987912 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78616943 0.20220438 0.55638254 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92648890 0.42816584 0.58566476 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70652444 0.43570713 0.51432154 0.75885724 0.09732634 0.35962771 0.66800479 0.09575923 0.64969641 0.50831322 0.18578162 0.33772145 0.39258045 0.15116945 0.66093200 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84685271 0.71871455 0.58453570 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88866164 0.97935936 0.59333915 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69386316 0.90584150 0.51910914 0.77627295 0.62185144 0.35957736 0.67499268 0.57270400 0.64294510 0.52023855 0.68127205 0.33401681 0.42482995 0.58542291 0.67885765 0.57362221 0.34270000 0.68810337 0.53805771 0.25791850 0.57888181 0.82575613 0.77339356 0.69790698 0.12319090 0.36517610 0.67307195 0.18285388 0.64669796 0.63450508 0.61992077 0.55076869 0.75660463 0.38435958 0.67900014 0.79749616 0.10320917 0.11189168 0.10725207 0.19978221 0.29764716 0.07253148 0.09599737 0.61193084 0.10954703 0.21009616 0.78795731 0.07085013 0.59241390 0.08376246 0.10802938 0.68915736 0.26389547 0.07157235 0.59268421 0.58346476 0.10830139 0.69464607 0.76162953 0.07089566 0.61631778 0.22332105 0.55661500 0.07910641 0.01226700 0.61920229 0.76799647 0.85417249 0.69426432 0.15083656 0.26881207 0.67541989 0.13648430 0.60899160 0.66781339 0.71674351 0.54059376 0.76552963 0.47379860 0.63484575 0.80182591 0.37178899 0.67605149 0.75631479 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.92907234 0.85491168 14.24302533 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36378954 3.35753632 12.55589079 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26683385 5.74010178 14.49719996 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38438261 8.15421692 12.63633254 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.94261082 1.18858770 14.44831319 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.18183563 3.44980889 12.55680939 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 8.00076590 6.37087598 15.20147210 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21463833 8.34872465 12.75198352 9.42114807 3.76234480 15.25199460 5.29492619 2.07378813 15.15571714 5.57710143 4.97707631 16.20395471 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.89098793 1.80994527 12.91411408 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50944442 4.24293613 13.92629012 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94022732 3.97234835 12.02052051 2.60550118 0.68283790 8.34240193 1.45786594 0.68018092 14.91932552 0.13700719 1.40821444 7.86991389 8.72771458 2.25021528 15.43691888 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76512807 6.71388501 13.27722625 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.66059539 9.20919576 13.84107639 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83143676 8.34695908 12.16393704 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98702185 5.21649309 15.92799046 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.66068650 1.97034418 13.03475210 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.02800432 4.17218496 13.72076658 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88460023 4.24566970 12.04936046 7.39454778 0.94837900 8.42524291 6.50925244 0.93310858 15.22087959 4.95316668 1.81031556 7.91203006 3.82542953 1.47304350 15.48410340 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.25200380 7.00338456 13.69431533 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.65940339 9.54319100 13.90055974 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76122467 8.82680945 12.16152282 7.56425203 6.05951942 8.42406333 6.57734467 5.58061104 15.06271206 5.06937091 6.63853286 7.82523894 4.13967898 5.70454817 15.90405979 5.58955837 3.33937846 16.12066556 5.24300650 2.51324040 13.56185780 8.04643197 7.53619433 16.35034140 1.20041155 3.55839277 15.76851426 1.78178672 6.30163187 14.86498197 6.04070636 5.36686636 17.72549116 3.74532274 6.61639464 18.68348484 1.00570318 1.09030834 2.51266718 1.94674178 2.90036917 1.69924430 0.93542909 5.96284992 2.56643276 2.04724421 7.67810817 1.65985417 5.77267061 0.81620821 2.53087775 6.71536985 2.57148191 1.67677411 5.77530460 5.68546733 2.53725031 6.76885359 7.42156186 1.66092084 6.00559767 2.17611177 13.04019810 0.77083817 0.11953357 14.50647311 7.48360336 8.32333008 16.26500232 1.46979971 2.61939083 15.82352105 1.32994669 5.93420903 15.64531840 6.98417812 5.26771859 17.93458320 4.61684517 6.18614014 18.78492084 3.62283089 6.58766206 17.71870088 -------------------------------------------------------------------------------------------------------- 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 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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 1349 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) : 0.4234837E+04 (-0.2386631E+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 = 46191.99879492 -Hartree energ DENC = -76295.29761945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03905959 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01327403 eigenvalues EBANDS = -1934.97624284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.83718265 eV energy without entropy = 4234.82390862 energy(sigma->0) = 4234.83275797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665146E+04 (-0.4563396E+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 = 46191.99879492 -Hartree energ DENC = -76295.29761945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03905959 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01407162 eigenvalues EBANDS = -6600.12291873 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.30869565 eV energy without entropy = -430.32276727 energy(sigma->0) = -430.31338619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5130761E+03 (-0.5108699E+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 = 46191.99879492 -Hartree energ DENC = -76295.29761945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03905959 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01239717 eigenvalues EBANDS = -7113.19736251 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.38481388 eV energy without entropy = -943.39721105 energy(sigma->0) = -943.38894627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221299E+02 (-0.1216729E+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 = 46191.99879492 -Hartree energ DENC = -76295.29761945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03905959 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01229463 eigenvalues EBANDS = -7125.41024881 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.59780271 eV energy without entropy = -955.61009734 energy(sigma->0) = -955.60190092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4011909E+00 (-0.4006477E+00) number of electron 559.9999867 magnetization augmentation part 51.8857710 magnetization Broyden mixing: rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01 rms(prec ) = 0.84380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -76295.29761945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03905959 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01226921 eigenvalues EBANDS = -7125.81141429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.99899361 eV energy without entropy = -956.01126282 energy(sigma->0) = -956.00308335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080218E+03 (-0.4704686E+02) number of electron 559.9999891 magnetization augmentation part 42.2475856 magnetization Broyden mixing: rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01 rms(prec ) = 0.37976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -77598.97722050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.98386193 PAW double counting = 45928.42061043 -45531.78969784 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5774.34227406 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.97715831 eV energy without entropy = -847.98875413 energy(sigma->0) = -847.98102359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4702575E+00 (-0.1440686E+01) number of electron 559.9999891 magnetization augmentation part 41.5672453 magnetization Broyden mixing: rms(total) = 0.14618E+01 rms(broyden)= 0.14615E+01 rms(prec ) = 0.14897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.2793 1.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -77806.81812217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.16379331 PAW double counting = 65623.40028229 -65226.44751083 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5577.53290522 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.50690086 eV energy without entropy = -847.51849670 energy(sigma->0) = -847.51076614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3376023E+00 (-0.9577764E-01) number of electron 559.9999891 magnetization augmentation part 41.7801103 magnetization Broyden mixing: rms(total) = 0.59276E+00 rms(broyden)= 0.59274E+00 rms(prec ) = 0.61004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 1.0867 1.0867 2.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -77903.08644883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.13692596 PAW double counting = 75683.92739407 -75287.03373485 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.84099668 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.16929857 eV energy without entropy = -847.18089441 energy(sigma->0) = -847.17316385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4722133E-01 (-0.4082208E-01) number of electron 559.9999891 magnetization augmentation part 41.7058342 magnetization Broyden mixing: rms(total) = 0.85540E-01 rms(broyden)= 0.85494E-01 rms(prec ) = 0.96157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 2.5209 1.0378 1.0378 1.4061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78026.39337056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04559101 PAW double counting = 83532.48571372 -83136.16530957 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.82226359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12207724 eV energy without entropy = -847.13367309 energy(sigma->0) = -847.12594252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.6482093E-02 (-0.7190878E-02) number of electron 559.9999891 magnetization augmentation part 41.6623302 magnetization Broyden mixing: rms(total) = 0.59257E-01 rms(broyden)= 0.59227E-01 rms(prec ) = 0.67519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 2.5540 1.6664 1.0276 1.0276 0.6491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78049.26363122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59731530 PAW double counting = 83092.52290625 -82696.16638535 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.54632606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12855933 eV energy without entropy = -847.14015518 energy(sigma->0) = -847.13242462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.8100927E-04 (-0.6685127E-03) number of electron 559.9999891 magnetization augmentation part 41.6759098 magnetization Broyden mixing: rms(total) = 0.33546E-01 rms(broyden)= 0.33542E-01 rms(prec ) = 0.42434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 2.5007 2.2521 1.0327 1.0327 1.0126 1.0126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78059.80443540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70081562 PAW double counting = 82881.09693754 -82484.65884338 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5334.19051446 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12847832 eV energy without entropy = -847.14007417 energy(sigma->0) = -847.13234361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.1472463E-02 (-0.7002941E-03) number of electron 559.9999891 magnetization augmentation part 41.6762612 magnetization Broyden mixing: rms(total) = 0.11835E-01 rms(broyden)= 0.11823E-01 rms(prec ) = 0.20942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 2.9536 2.5216 1.1468 1.1468 0.8987 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78076.47751856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84043227 PAW double counting = 82561.08833023 -82164.58460001 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.72415648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12995079 eV energy without entropy = -847.14154664 energy(sigma->0) = -847.13381607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3638589E-02 (-0.4428726E-03) number of electron 559.9999891 magnetization augmentation part 41.6815107 magnetization Broyden mixing: rms(total) = 0.13521E-01 rms(broyden)= 0.13515E-01 rms(prec ) = 0.17650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 3.1313 2.5413 1.1444 1.1444 1.1474 1.1474 0.8897 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78088.92706229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90994705 PAW double counting = 82462.85243011 -82066.29963498 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5305.39683102 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13358938 eV energy without entropy = -847.14518523 energy(sigma->0) = -847.13745466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4304374E-02 (-0.2918064E-03) number of electron 559.9999891 magnetization augmentation part 41.6810470 magnetization Broyden mixing: rms(total) = 0.93691E-02 rms(broyden)= 0.93606E-02 rms(prec ) = 0.12214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5951 3.4921 2.4555 2.1728 1.1335 1.1335 0.8985 1.0338 1.0181 1.0181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78096.20109627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93504028 PAW double counting = 82513.66579440 -82117.11232039 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.15287352 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13789375 eV energy without entropy = -847.14948960 energy(sigma->0) = -847.14175903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4858501E-02 (-0.1169914E-03) number of electron 559.9999891 magnetization augmentation part 41.6788201 magnetization Broyden mixing: rms(total) = 0.34421E-02 rms(broyden)= 0.34359E-02 rms(prec ) = 0.53365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7110 4.8197 2.7670 2.4891 1.0840 1.0840 1.0805 1.0805 0.9115 0.9115 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78104.35635018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96868803 PAW double counting = 82608.65602920 -82212.11087236 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5290.02780869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14275225 eV energy without entropy = -847.15434810 energy(sigma->0) = -847.14661753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2344264E-02 (-0.4162124E-04) number of electron 559.9999891 magnetization augmentation part 41.6776032 magnetization Broyden mixing: rms(total) = 0.36415E-02 rms(broyden)= 0.36402E-02 rms(prec ) = 0.43188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7165 5.3382 2.8249 2.4705 1.0311 1.0311 1.2185 1.0216 1.0216 1.1056 0.9580 0.8601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78108.53917183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97302830 PAW double counting = 82627.31448352 -82230.77338102 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.84761724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14509652 eV energy without entropy = -847.15669236 energy(sigma->0) = -847.14896180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1088623E-02 (-0.1953674E-04) number of electron 559.9999891 magnetization augmentation part 41.6777251 magnetization Broyden mixing: rms(total) = 0.24769E-02 rms(broyden)= 0.24753E-02 rms(prec ) = 0.29503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7240 5.6524 2.8191 2.4554 1.2949 1.2949 1.3353 0.9989 0.9989 1.0552 1.0552 0.8638 0.8638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78109.65230358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96789401 PAW double counting = 82611.33078170 -82214.79029713 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.72982191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14618514 eV energy without entropy = -847.15778099 energy(sigma->0) = -847.15005042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.7308126E-03 (-0.2968970E-05) number of electron 559.9999891 magnetization augmentation part 41.6780122 magnetization Broyden mixing: rms(total) = 0.13095E-02 rms(broyden)= 0.13092E-02 rms(prec ) = 0.16850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8632 6.8363 3.2076 2.5127 2.4844 0.9715 0.9715 1.1779 1.1779 0.8718 1.0249 1.0249 0.9800 0.9800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78110.33733855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96453801 PAW double counting = 82600.66892215 -82204.12886608 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.04173324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14691595 eV energy without entropy = -847.15851180 energy(sigma->0) = -847.15078123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.5419716E-03 (-0.3793089E-05) number of electron 559.9999891 magnetization augmentation part 41.6783197 magnetization Broyden mixing: rms(total) = 0.68955E-03 rms(broyden)= 0.68885E-03 rms(prec ) = 0.84822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8613 7.0773 3.4284 2.6194 2.4847 0.9916 0.9916 1.2395 1.2395 1.0282 1.0282 0.8717 0.8717 1.0931 1.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78111.03587609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96212095 PAW double counting = 82594.65128408 -82198.11197331 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.34057531 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14745792 eV energy without entropy = -847.15905377 energy(sigma->0) = -847.15132321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.1068204E-03 (-0.3022135E-05) number of electron 559.9999891 magnetization augmentation part 41.6780445 magnetization Broyden mixing: rms(total) = 0.64576E-03 rms(broyden)= 0.64469E-03 rms(prec ) = 0.72227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8234 7.3317 3.5698 2.8149 2.4783 1.2585 1.2585 0.9867 0.9867 1.1758 1.0812 0.9072 0.9072 0.9834 0.8054 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78111.19870742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96490630 PAW double counting = 82595.78286110 -82199.24343653 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.18074996 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14756474 eV energy without entropy = -847.15916059 energy(sigma->0) = -847.15143003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3491609E-04 (-0.3572897E-06) number of electron 559.9999891 magnetization augmentation part 41.6781979 magnetization Broyden mixing: rms(total) = 0.57477E-03 rms(broyden)= 0.57473E-03 rms(prec ) = 0.62196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8264 7.3735 3.7585 2.8231 2.4527 1.6945 1.2341 1.2341 1.0542 1.0542 0.8626 0.8942 0.8942 0.9665 0.9665 0.9798 0.9798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78111.25401390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96460997 PAW double counting = 82595.15731778 -82198.61679089 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.12628438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14759966 eV energy without entropy = -847.15919551 energy(sigma->0) = -847.15146494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1929611E-04 (-0.2005201E-06) number of electron 559.9999891 magnetization augmentation part 41.6782322 magnetization Broyden mixing: rms(total) = 0.26793E-03 rms(broyden)= 0.26783E-03 rms(prec ) = 0.30276E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9089 7.8214 4.7065 2.9440 2.4941 2.2428 0.9988 0.9988 1.2292 1.2292 0.9807 0.9807 0.8623 0.8623 1.0683 0.9958 1.0179 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78111.30022208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96519487 PAW double counting = 82597.39086729 -82200.84982211 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.08119869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14761896 eV energy without entropy = -847.15921480 energy(sigma->0) = -847.15148424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8149473E-05 (-0.1612295E-06) number of electron 559.9999891 magnetization augmentation part 41.6782322 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46191.99879492 -Hartree energ DENC = -78111.36739903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96592179 PAW double counting = 82597.93269872 -82201.39142070 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.01498964 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14762710 eV energy without entropy = -847.15922295 energy(sigma->0) = -847.15149239 -------------------------------------------------------------------------------------------------------- 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 -90.3351 2 -90.3129 3 -90.2580 4 -89.9532 5 -90.0706 6 -90.2258 7 -90.4356 8 -90.1797 9 -90.2485 10 -90.2171 11 -89.9244 12 -90.4644 13 -90.2124 14 -90.3804 15 -90.4774 16 -90.2949 17 -91.2220 18 -89.9687 19 -90.4262 20 -90.1974 21 -90.5015 22 -90.2582 23 -90.1787 24 -90.6763 25 -89.9465 26 -90.6153 27 -90.1906 28 -91.2103 29 -90.7993 30 -90.7034 31 -90.5046 32 -75.4373 33 -76.3671 34 -76.1603 35 -76.0167 36 -76.4518 37 -76.1409 38 -76.1497 39 -75.9685 40 -76.0636 41 -76.2668 42 -76.0716 43 -75.7191 44 -76.2136 45 -76.3332 46 -76.2162 47 -76.7876 48 -75.4663 49 -75.9744 50 -76.1080 51 -76.2262 52 -76.4168 53 -76.1919 54 -76.1679 55 -76.2187 56 -76.0504 57 -76.3701 58 -76.0509 59 -76.3688 60 -76.1249 61 -76.0747 62 -76.5091 63 -75.4682 64 -76.5401 65 -76.1426 66 -76.9740 67 -76.5065 68 -76.4528 69 -76.1236 70 -76.6360 71 -76.0741 72 -76.3882 73 -76.0591 74 -76.5757 75 -76.2910 76 -76.8108 77 -76.3066 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.035947 0.105634 0.034063 3.64319 1.18663 7.19093 -0.078218 -0.052497 -0.091910 2.92907 0.85491 14.24303 0.012717 -0.029969 0.013823 0.98016 3.85214 3.50165 -0.002489 -0.023902 -0.039095 0.91191 3.70066 10.83196 -0.070156 0.550696 -0.621206 3.42637 3.59238 5.35134 -0.006249 0.017224 -0.092384 3.36379 3.35754 12.55589 -0.054357 -0.027151 0.027987 1.25716 6.12920 8.94385 -0.110436 -0.201322 0.244767 3.70061 6.06168 7.17946 -0.047687 -0.001886 0.037233 3.26683 5.74010 14.49720 -0.029359 -0.029879 -0.007099 1.10768 8.70983 3.42919 -0.002262 -0.007041 -0.050165 0.86185 8.51466 10.85531 0.461822 -0.366013 -0.026971 3.50580 8.47334 5.34819 -0.026629 -0.030266 -0.095583 3.38438 8.15422 12.63633 -0.031296 0.061699 0.006006 6.08976 1.66641 9.05526 0.031109 -0.047132 -0.242472 8.47391 0.94253 7.21552 0.069685 -0.039700 -0.128295 7.94261 1.18859 14.44831 -0.030376 0.001628 0.031890 5.81565 3.57445 3.47499 0.049538 -0.007411 -0.023511 5.84833 4.11701 10.79491 -0.245113 0.871884 -0.188996 8.25403 3.36542 5.37144 0.012321 0.066609 -0.099042 8.18184 3.44981 12.55681 -0.003502 0.009697 -0.006653 6.16166 6.59339 9.01815 -0.054064 -0.089649 0.091728 8.53625 5.87040 7.14229 0.070913 0.022756 0.015472 8.00077 6.37088 15.20147 -0.026483 -0.016108 0.023511 5.88685 8.45173 3.45303 0.040801 0.001626 -0.011356 5.75108 8.99104 10.84739 0.393843 -0.657423 0.585501 8.35242 8.26439 5.29994 0.009391 0.009777 -0.122490 8.21464 8.34872 12.75198 0.013497 -0.076063 0.038727 9.42115 3.76234 15.25199 -0.019277 0.026269 0.016823 5.29493 2.07379 15.15572 0.024484 0.023187 -0.000365 5.57710 4.97708 16.20395 -0.082098 0.044780 -0.072549 0.69799 0.14651 2.41642 -0.012792 -0.017122 0.024558 0.79461 0.27824 10.26788 -0.083408 -0.047812 0.051929 2.93808 2.34424 6.28344 0.006535 0.002978 0.042091 2.89099 1.80995 12.91411 -0.017356 0.041264 -0.016602 1.50512 2.61629 2.51596 0.002250 0.039154 0.014909 1.52236 2.69321 9.71735 -0.027826 -0.183430 -0.070333 4.07524 4.76882 6.27120 0.022245 -0.069419 -0.004486 3.50944 4.24294 13.92629 0.048939 -0.040627 -0.006675 4.53334 3.00847 4.30796 0.030858 -0.021757 0.015748 4.37021 3.65170 11.25589 -0.446672 -0.655467 1.096203 2.17067 4.24195 4.54961 -0.036169 0.019651 0.024099 1.94023 3.97235 12.02052 0.046065 0.007038 0.019161 2.60550 0.68284 8.34240 0.017330 -0.005941 -0.004106 1.45787 0.68018 14.91933 0.007839 -0.000788 0.022045 0.13701 1.40821 7.86991 -0.029887 0.021668 -0.008133 8.72771 2.25022 15.43692 0.027350 -0.014072 -0.010833 0.49536 5.06854 2.56549 -0.006261 -0.018690 0.027687 0.69133 5.13438 10.09884 -0.301030 0.174147 -0.497507 3.00486 7.23003 6.27931 -0.011840 0.049725 -0.004772 3.76513 6.71389 13.27723 -0.016938 -0.022153 -0.058617 1.61609 7.42942 2.49391 0.003932 0.005801 0.026825 1.40408 7.58213 9.65039 -0.059965 0.130149 -0.041388 4.11017 9.66701 6.28089 0.020489 -0.020062 0.031226 3.66060 9.20920 13.84108 -0.009248 0.019154 -0.000806 4.64460 7.88531 4.34328 0.011405 0.004149 0.037584 4.28641 8.47814 11.32577 0.181779 -0.062802 -0.024001 2.27596 9.10900 4.49739 -0.010907 0.025014 0.039805 1.83144 8.34696 12.16394 -0.000228 0.052631 0.001138 2.70045 5.62431 8.39224 0.071978 0.016701 -0.071276 0.28041 6.25708 7.65577 -0.021104 0.059749 -0.086672 8.98702 5.21649 15.92799 -0.028083 -0.037088 -0.014760 5.43753 9.62382 2.44379 0.011067 -0.012379 0.017515 5.60880 0.78033 10.33861 0.069844 -0.060685 0.262285 7.96584 1.89758 6.00423 -0.025341 0.020055 0.047826 7.66069 1.97034 13.03475 -0.004589 -0.002831 -0.004167 6.33914 2.30596 2.53196 -0.011704 0.025395 0.010504 6.42018 3.16217 9.60558 0.083943 -0.052495 0.210229 8.56655 4.33340 6.63840 -0.013115 -0.089065 -0.029435 9.02800 4.17218 13.72077 0.010837 -0.004126 -0.010150 9.50238 3.20729 4.35038 0.047660 -0.033737 0.007867 9.22310 3.17975 11.40751 1.103821 -0.323846 -1.761224 6.98005 3.94776 4.55312 -0.040954 0.011393 0.019113 6.88460 4.24567 12.04936 0.003615 -0.009164 0.001545 7.39455 0.94838 8.42524 -0.095645 0.025899 0.091106 6.50925 0.93311 15.22088 0.004249 0.020101 -0.023520 4.95317 1.81032 7.91203 0.081530 0.016479 0.100134 3.82543 1.47304 15.48410 -0.027078 0.000082 -0.033436 5.40081 4.76328 2.47208 -0.007027 -0.004035 -0.004435 5.72889 5.64051 10.25825 -0.200405 0.058137 -0.330228 8.05086 6.77733 5.88571 -0.034620 0.039953 0.009747 8.25200 7.00338 13.69432 0.009858 0.042148 -0.029173 6.37924 7.16884 2.51406 0.011014 0.018950 0.018309 6.31915 8.09314 9.62248 -0.010482 0.134167 -0.036417 8.66875 9.20291 6.59193 0.011377 -0.017622 0.028582 8.65940 9.54319 13.90056 -0.004649 0.000195 -0.016462 9.59971 8.13111 4.27945 0.059176 -0.027657 0.025619 9.12757 8.07245 11.38136 -0.594170 0.535521 1.467911 7.08244 8.86113 4.48485 -0.049494 0.038244 0.005818 6.76122 8.82681 12.16152 0.012058 0.008046 0.017151 7.56425 6.05952 8.42406 -0.029008 -0.005289 0.004572 6.57734 5.58061 15.06271 0.012975 0.034201 -0.023412 5.06937 6.63853 7.82524 0.016033 0.023048 -0.037857 4.13968 5.70455 15.90406 0.111854 -0.011472 0.034872 5.58956 3.33938 16.12067 0.013315 0.025483 -0.027579 5.24301 2.51324 13.56186 -0.029409 -0.028804 0.002825 8.04643 7.53619 16.35034 -0.033310 -0.030681 -0.031901 1.20041 3.55839 15.76851 0.011512 0.013337 0.007893 1.78179 6.30163 14.86498 -0.043709 -0.035025 -0.030320 6.04071 5.36687 17.72549 0.024503 -0.000234 0.006984 3.74532 6.61639 18.68348 -0.097707 0.089446 0.269988 1.00570 1.09031 2.51267 0.003253 -0.016313 -0.014352 1.94674 2.90037 1.69924 0.007449 -0.015591 -0.006515 0.93543 5.96285 2.56643 0.010498 0.011745 -0.012743 2.04724 7.67811 1.65985 0.000291 -0.016846 0.000362 5.77267 0.81621 2.53088 0.002734 -0.015642 -0.028705 6.71537 2.57148 1.67677 0.000081 -0.012420 0.002218 5.77530 5.68547 2.53725 0.013220 0.018695 -0.012017 6.76885 7.42156 1.66092 0.003611 -0.019501 0.003177 6.00560 2.17611 13.04020 0.005873 -0.013156 -0.040179 0.77084 0.11953 14.50647 0.018513 0.001785 0.000058 7.48360 8.32333 16.26500 -0.012489 -0.042055 -0.031934 1.46980 2.61939 15.82352 0.024079 -0.029749 0.008111 1.32995 5.93421 15.64532 0.043099 0.010956 0.066610 6.98418 5.26772 17.93458 0.011800 0.036752 0.061830 4.61685 6.18614 18.78492 -0.071217 0.072252 0.020698 3.62283 6.58766 17.71870 -0.103914 0.036157 -0.056732 ----------------------------------------------------------------------------------- total drift: 0.079940 0.082820 0.009681 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1476271046 eV energy without entropy= -847.1592229540 energy(sigma->0) = -847.15149239 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.971 0.494 2.089 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.467 2.029 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.602 0.903 0.442 1.947 29 0.624 0.960 0.477 2.061 30 0.628 0.976 0.493 2.097 31 0.626 0.973 0.493 2.091 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.989 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 4.237 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.948 0.006 4.196 63 1.240 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 2.994 0.007 4.243 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 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.219 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.976 0.005 4.210 83 1.238 2.973 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 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.962 0.006 4.207 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.982 0.007 4.229 93 1.231 3.007 0.005 4.242 94 1.238 2.972 0.006 4.217 95 1.233 2.990 0.005 4.229 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.209 98 1.245 2.960 0.011 4.216 99 1.243 2.963 0.011 4.216 100 1.241 2.967 0.010 4.218 101 1.249 2.938 0.015 4.203 102 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 0.152 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 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.155 0.006 0.000 0.161 117 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 108.14 239.35 16.13 363.61 total amount of memory used by VASP MPI-rank0 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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): 1085.951 User time (sec): 894.516 System time (sec): 191.436 Elapsed time (sec): 1087.178 Maximum memory used (kb): 943688. Average memory used (kb): N/A Minor page faults: 304067 Major page faults: 0 Voluntary context switches: 22880