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 2025.07.01 14:58:09 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 0.087 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 1.60 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 0.346 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 0.334 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 0.348 0.837 0.540- 51 1.62 57 1.62 55 1.63 59 1.64 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 0.839 0.353 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 0.820 0.655 0.650- 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 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.572 0.510 0.693- 92 1.63 100 1.64 95 1.64 94 1.65 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 0.299 0.186 0.552- 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 0.361 0.435 0.595- 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 0.407 0.513- 5 1.60 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 0.387 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 0.377 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- 26 1.62 14 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.858 0.519- 14 1.64 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 0.536 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 0.201 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 0.925 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 0.706 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 0.097 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.150 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 0.845 0.718 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 0.888 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 0.673 0.575 0.645- 31 1.63 24 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.423 0.586 0.680- 31 1.65 10 1.66 95 0.571 0.343 0.689- 30 1.62 31 1.64 96 0.539 0.261 0.580- 110 0.98 30 1.65 97 0.827 0.776 0.698- 112 0.97 24 1.64 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.181 0.647 0.634- 114 0.97 10 1.63 100 0.622 0.545 0.758- 115 0.97 31 1.64 101 0.382 0.681 0.796- 117 0.97 116 0.99 102 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 0.224 0.557- 96 0.98 111 0.080 0.012 0.619- 45 0.98 112 0.768 0.855 0.695- 97 0.97 113 0.150 0.269 0.676- 98 0.98 114 0.131 0.609 0.666- 99 0.97 115 0.720 0.537 0.766- 100 0.97 116 0.471 0.632 0.800- 101 0.99 117 0.370 0.680 0.755- 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 0.301384460 0.087271500 0.608211250 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345588330 0.344893360 0.536211560 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.334415550 0.589002800 0.619137600 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347585710 0.836746540 0.539512060 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814533140 0.121760980 0.616699660 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839241470 0.353420250 0.535882720 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.819796590 0.654919980 0.649504940 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842574780 0.856157650 0.544461160 0.966003930 0.386400540 0.651076610 0.543103990 0.213555360 0.647563920 0.571569260 0.510282670 0.693437870 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.298518020 0.185734470 0.551616290 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360597710 0.435182740 0.594888160 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199141790 0.407228050 0.513263640 0.267386660 0.070075480 0.356091680 0.150287340 0.069822200 0.637050150 0.014060210 0.144516440 0.335923740 0.895942050 0.230565300 0.658784630 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386579420 0.688983830 0.567021580 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376564120 0.944780090 0.591015890 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.188333140 0.858413150 0.519204260 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.921812330 0.536118440 0.679725830 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785906870 0.201404530 0.556180720 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.925122730 0.427954540 0.585738010 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706443720 0.435562210 0.514281900 0.758857240 0.097326340 0.359627710 0.667687410 0.096630760 0.649995210 0.508313220 0.185781620 0.337721450 0.393130040 0.150166720 0.661245560 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.844682110 0.718421560 0.584888370 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.887903730 0.978950220 0.593499560 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693842980 0.906029650 0.519122250 0.776272950 0.621851440 0.359577360 0.672975660 0.575059150 0.645114110 0.520238550 0.681272050 0.334016810 0.423168170 0.585530140 0.679592850 0.571339950 0.342699110 0.689216850 0.539449950 0.260824260 0.579850980 0.827253440 0.775525660 0.697955140 0.122227690 0.365719040 0.673401350 0.181228030 0.646587390 0.633540160 0.622097440 0.544618500 0.758472230 0.382364530 0.680663680 0.795721280 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 0.616289970 0.224211020 0.557293670 0.079942270 0.012363950 0.619334060 0.768091200 0.855291080 0.694602160 0.150404560 0.269403850 0.675659280 0.130808800 0.609232780 0.665860780 0.720017800 0.536565330 0.765760620 0.470995200 0.631717950 0.799644850 0.369610450 0.680081550 0.754731720 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 0.30138446 0.08727150 0.60821125 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34558833 0.34489336 0.53621156 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33441555 0.58900280 0.61913760 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34758571 0.83674654 0.53951206 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81453314 0.12176098 0.61669966 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83924147 0.35342025 0.53588272 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81979659 0.65491998 0.64950494 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84257478 0.85615765 0.54446116 0.96600393 0.38640054 0.65107661 0.54310399 0.21355536 0.64756392 0.57156926 0.51028267 0.69343787 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29851802 0.18573447 0.55161629 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36059771 0.43518274 0.59488816 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19914179 0.40722805 0.51326364 0.26738666 0.07007548 0.35609168 0.15028734 0.06982220 0.63705015 0.01406021 0.14451644 0.33592374 0.89594205 0.23056530 0.65878463 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38657942 0.68898383 0.56702158 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37656412 0.94478009 0.59101589 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18833314 0.85841315 0.51920426 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92181233 0.53611844 0.67972583 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78590687 0.20140453 0.55618072 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92512273 0.42795454 0.58573801 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70644372 0.43556221 0.51428190 0.75885724 0.09732634 0.35962771 0.66768741 0.09663076 0.64999521 0.50831322 0.18578162 0.33772145 0.39313004 0.15016672 0.66124556 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84468211 0.71842156 0.58488837 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88790373 0.97895022 0.59349956 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69384298 0.90602965 0.51912225 0.77627295 0.62185144 0.35957736 0.67297566 0.57505915 0.64511411 0.52023855 0.68127205 0.33401681 0.42316817 0.58553014 0.67959285 0.57133995 0.34269911 0.68921685 0.53944995 0.26082426 0.57985098 0.82725344 0.77552566 0.69795514 0.12222769 0.36571904 0.67340135 0.18122803 0.64658739 0.63354016 0.62209744 0.54461850 0.75847223 0.38236453 0.68066368 0.79572128 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 0.61628997 0.22421102 0.55729367 0.07994227 0.01236395 0.61933406 0.76809120 0.85529108 0.69460216 0.15040456 0.26940385 0.67565928 0.13080880 0.60923278 0.66586078 0.72001780 0.53656533 0.76576062 0.47099520 0.63171795 0.79964485 0.36961045 0.68008155 0.75473172 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.93678662 0.85040142 14.24897854 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36752328 3.36075127 12.56219284 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.25865213 5.73943176 14.50495757 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38698639 8.15352604 12.63951590 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93707157 1.18647795 14.44784229 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17783744 3.44384001 12.55448888 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.98836031 6.38174986 15.21639389 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21031828 8.34267411 12.75546183 9.41305142 3.76521051 15.25321447 5.29217907 2.08095177 15.17092030 5.56955377 4.97235763 16.24564052 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.90885511 1.80985611 12.92308992 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.51377948 4.24055988 13.93684945 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94050133 3.96816043 12.02457631 2.60550118 0.68283790 8.34240193 1.46444793 0.68036986 14.92460706 0.13700719 1.40821444 7.86991389 8.73034604 2.24670206 15.43379550 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76695357 6.71367891 13.28400013 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.66936129 9.20623953 13.84613115 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83517838 8.36465243 12.16375126 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98243432 5.22410964 15.92439923 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65812803 1.96255019 13.03002393 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.01469192 4.17012598 13.72248266 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88381367 4.24425755 12.04843178 7.39454778 0.94837900 8.42524291 6.50615978 0.94160105 15.22787978 4.95316668 1.81031556 7.91203006 3.83078491 1.46327257 15.49144938 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.23085278 7.00052958 13.70257757 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.65201807 9.53920421 13.90431777 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76102803 8.82864284 12.16182995 7.56425203 6.05951942 8.42406333 6.55769018 5.60356038 15.11352693 5.06937091 6.63853286 7.82523894 4.12348606 5.70559305 15.92128382 5.56731930 3.33936979 16.14675181 5.25657294 2.54155505 13.58456321 8.06102224 7.55697020 16.35146967 1.19102572 3.56368336 15.77623134 1.76594392 6.30055444 14.84237614 6.06191653 5.30693694 17.76924469 3.72588234 6.63260471 18.64190352 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 6.00532668 2.18478393 13.05609777 0.77898306 0.12047829 14.50956017 7.48452644 8.33422998 16.27291713 1.46559016 2.62515732 15.82912940 1.27464281 5.93655916 15.59957328 7.01608385 5.22846428 17.93999476 4.58952795 6.15566185 18.73382366 3.60160250 6.62693225 17.68161322 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1346 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) : 0.4233648E+04 (-0.2386536E+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 = 46026.65681315 -Hartree energ DENC = -76131.40025448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95879439 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00911949 eigenvalues EBANDS = -1934.63633803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.64805092 eV energy without entropy = 4233.63893143 energy(sigma->0) = 4233.64501109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664091E+04 (-0.4562821E+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 = 46026.65681315 -Hartree energ DENC = -76131.40025448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95879439 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02213587 eigenvalues EBANDS = -6598.74047605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.44307072 eV energy without entropy = -430.46520659 energy(sigma->0) = -430.45044934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129042E+03 (-0.5106969E+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 = 46026.65681315 -Hartree energ DENC = -76131.40025448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95879439 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01194326 eigenvalues EBANDS = -7111.63447512 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.34726241 eV energy without entropy = -943.35920566 energy(sigma->0) = -943.35124349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1219781E+02 (-0.1215259E+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 = 46026.65681315 -Hartree energ DENC = -76131.40025448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95879439 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01189095 eigenvalues EBANDS = -7123.83222810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.54506769 eV energy without entropy = -955.55695864 energy(sigma->0) = -955.54903134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4008309E+00 (-0.4002957E+00) number of electron 559.9999785 magnetization augmentation part 51.8852121 magnetization Broyden mixing: rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01 rms(prec ) = 0.84359E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -76131.40025448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95879439 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01187946 eigenvalues EBANDS = -7124.23304750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.94589858 eV energy without entropy = -955.95777804 energy(sigma->0) = -955.94985840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080223E+03 (-0.4706107E+02) number of electron 559.9999824 magnetization augmentation part 42.2452845 magnetization Broyden mixing: rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01 rms(prec ) = 0.37963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77434.89736950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.90324166 PAW double counting = 45915.82165606 -45519.18662150 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5772.95005741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.92357072 eV energy without entropy = -847.93516654 energy(sigma->0) = -847.92743599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4639184E+00 (-0.1441797E+01) number of electron 559.9999825 magnetization augmentation part 41.5660367 magnetization Broyden mixing: rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01 rms(prec ) = 0.14895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.2791 1.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77642.29485403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.06354042 PAW double counting = 65587.98921027 -65191.02733659 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.57579233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.45965228 eV energy without entropy = -847.47124812 energy(sigma->0) = -847.46351756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3353670E+00 (-0.9585316E-01) number of electron 559.9999824 magnetization augmentation part 41.7785998 magnetization Broyden mixing: rms(total) = 0.59274E+00 rms(broyden)= 0.59273E+00 rms(prec ) = 0.61001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 1.0866 1.0866 2.5008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77738.34382822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.03037682 PAW double counting = 75636.20818138 -75239.30624383 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.09835137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12428524 eV energy without entropy = -847.13588109 energy(sigma->0) = -847.12815052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4699115E-01 (-0.4082569E-01) number of electron 559.9999824 magnetization augmentation part 41.7043488 magnetization Broyden mixing: rms(total) = 0.85469E-01 rms(broyden)= 0.85424E-01 rms(prec ) = 0.96052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 2.5213 1.0377 1.0377 1.4047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77861.45020347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.93532842 PAW double counting = 83474.05049356 -83077.72191592 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.27657668 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07729410 eV energy without entropy = -847.08888994 energy(sigma->0) = -847.08115938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6983697E-02 (-0.7304664E-02) number of electron 559.9999824 magnetization augmentation part 41.6608368 magnetization Broyden mixing: rms(total) = 0.59419E-01 rms(broyden)= 0.59389E-01 rms(prec ) = 0.67628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.5535 1.6579 1.0271 1.0271 0.6454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77884.28505047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48955237 PAW double counting = 83039.22681265 -82642.86203948 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.03913285 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08427779 eV energy without entropy = -847.09587364 energy(sigma->0) = -847.08814308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.7852332E-04 (-0.6660665E-03) number of electron 559.9999824 magnetization augmentation part 41.6744161 magnetization Broyden mixing: rms(total) = 0.33870E-01 rms(broyden)= 0.33867E-01 rms(prec ) = 0.42696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.5025 2.2450 1.0330 1.0330 1.0112 1.0112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77894.62271462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59049252 PAW double counting = 82830.29900521 -82433.85341381 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.88330560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08435632 eV energy without entropy = -847.09595216 energy(sigma->0) = -847.08822160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1560679E-02 (-0.7031527E-03) number of electron 559.9999824 magnetization augmentation part 41.6747582 magnetization Broyden mixing: rms(total) = 0.11857E-01 rms(broyden)= 0.11845E-01 rms(prec ) = 0.20946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 2.9492 2.5213 1.1465 1.1465 0.9021 0.9229 0.9229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77911.29829887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73180696 PAW double counting = 82508.40240522 -82111.89075662 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.41665367 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08591700 eV energy without entropy = -847.09751284 energy(sigma->0) = -847.08978228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3566400E-02 (-0.4454129E-03) number of electron 559.9999824 magnetization augmentation part 41.6799889 magnetization Broyden mixing: rms(total) = 0.13521E-01 rms(broyden)= 0.13516E-01 rms(prec ) = 0.17645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 3.1307 2.5421 1.1408 1.1408 1.1479 1.1479 0.8916 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77923.69167096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80088134 PAW double counting = 82408.93301052 -82012.37195978 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5305.14532451 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08948339 eV energy without entropy = -847.10107924 energy(sigma->0) = -847.09334868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4242100E-02 (-0.2959280E-03) number of electron 559.9999824 magnetization augmentation part 41.6797008 magnetization Broyden mixing: rms(total) = 0.94112E-02 rms(broyden)= 0.94026E-02 rms(prec ) = 0.12245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5887 3.4583 2.4607 2.1396 1.1359 1.1359 0.9014 1.0324 1.0169 1.0169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77930.91502336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82538373 PAW double counting = 82458.12881923 -82061.56666545 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5297.95181964 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09372549 eV energy without entropy = -847.10532134 energy(sigma->0) = -847.09759078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.4776529E-02 (-0.1162840E-03) number of electron 559.9999824 magnetization augmentation part 41.6772825 magnetization Broyden mixing: rms(total) = 0.34536E-02 rms(broyden)= 0.34473E-02 rms(prec ) = 0.53879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7074 4.7974 2.7594 2.4931 1.0901 1.0901 1.0759 1.0759 0.9054 0.9054 0.8810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77938.91968237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85988672 PAW double counting = 82552.86382473 -82156.31063922 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5289.97747188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09850202 eV energy without entropy = -847.11009787 energy(sigma->0) = -847.10236731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2396311E-02 (-0.4215601E-04) number of electron 559.9999824 magnetization augmentation part 41.6761557 magnetization Broyden mixing: rms(total) = 0.37150E-02 rms(broyden)= 0.37137E-02 rms(prec ) = 0.43896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7167 5.3303 2.8280 2.4707 1.0351 1.0351 1.2178 1.0210 1.0210 1.1149 0.9449 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77943.21996587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86442757 PAW double counting = 82573.00937392 -82176.46000117 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.68031278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10089833 eV energy without entropy = -847.11249418 energy(sigma->0) = -847.10476362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1082184E-02 (-0.2101834E-04) number of electron 559.9999824 magnetization augmentation part 41.6762743 magnetization Broyden mixing: rms(total) = 0.25166E-02 rms(broyden)= 0.25148E-02 rms(prec ) = 0.29890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 5.6339 2.8191 2.4618 1.2716 1.2716 1.0050 1.0050 1.3025 1.0549 1.0549 0.8515 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77944.33699150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85899241 PAW double counting = 82556.91547875 -82160.36673541 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.55830475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10198052 eV energy without entropy = -847.11357637 energy(sigma->0) = -847.10584580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.7070133E-03 (-0.3075928E-05) number of electron 559.9999824 magnetization augmentation part 41.6765878 magnetization Broyden mixing: rms(total) = 0.13309E-02 rms(broyden)= 0.13307E-02 rms(prec ) = 0.17134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8585 6.8010 3.1923 2.4986 2.4986 0.9713 0.9713 1.1787 1.1787 0.8713 1.0262 1.0262 0.9732 0.9732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77945.00832859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85574313 PAW double counting = 82546.71249384 -82150.16414936 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.88402655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10268753 eV energy without entropy = -847.11428338 energy(sigma->0) = -847.10655281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.5651321E-03 (-0.3873527E-05) number of electron 559.9999824 magnetization augmentation part 41.6768767 magnetization Broyden mixing: rms(total) = 0.70123E-03 rms(broyden)= 0.70054E-03 rms(prec ) = 0.85968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8564 7.0647 3.4128 2.6106 2.4833 0.9907 0.9907 1.2311 1.2311 1.0257 1.0257 0.8676 0.8676 1.0940 1.0940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77945.72884791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85326501 PAW double counting = 82539.87413126 -82143.32659865 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.16078238 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10325266 eV energy without entropy = -847.11484851 energy(sigma->0) = -847.10711795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.1065130E-03 (-0.3036126E-05) number of electron 559.9999824 magnetization augmentation part 41.6766190 magnetization Broyden mixing: rms(total) = 0.63315E-03 rms(broyden)= 0.63204E-03 rms(prec ) = 0.71218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8176 7.3108 3.5552 2.8114 2.4797 1.2554 1.2554 0.9872 0.9872 1.1738 1.0832 0.9186 0.9186 0.9670 0.8084 0.7520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77945.89354550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85594958 PAW double counting = 82541.31308052 -82144.76542533 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.99899844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10335918 eV energy without entropy = -847.11495503 energy(sigma->0) = -847.10722446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3704373E-04 (-0.3411032E-06) number of electron 559.9999824 magnetization augmentation part 41.6767580 magnetization Broyden mixing: rms(total) = 0.56661E-03 rms(broyden)= 0.56657E-03 rms(prec ) = 0.61485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8219 7.3788 3.7450 2.8169 2.4515 1.6667 1.2274 1.2274 1.0542 1.0542 0.8608 0.8831 0.8831 0.9674 0.9674 0.9831 0.9831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77945.94984089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85577673 PAW double counting = 82540.56449052 -82144.01574877 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.94365380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10339622 eV energy without entropy = -847.11499207 energy(sigma->0) = -847.10726150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2014373E-04 (-0.1972844E-06) number of electron 559.9999824 magnetization augmentation part 41.6767994 magnetization Broyden mixing: rms(total) = 0.26423E-03 rms(broyden)= 0.26413E-03 rms(prec ) = 0.30012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9053 7.8094 4.6949 2.9440 2.4970 2.2472 0.9954 0.9954 1.2112 1.2112 0.9854 0.9854 1.0169 1.0169 1.0621 1.0079 0.8547 0.8547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77945.99787414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85628308 PAW double counting = 82542.81909877 -82146.26980571 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.89669837 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10341636 eV energy without entropy = -847.11501221 energy(sigma->0) = -847.10728165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8838768E-05 (-0.1599516E-06) number of electron 559.9999824 magnetization augmentation part 41.6767994 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46026.65681315 -Hartree energ DENC = -77946.06629995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85712243 PAW double counting = 82543.42591889 -82146.87637368 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.82937288 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10342520 eV energy without entropy = -847.11502105 energy(sigma->0) = -847.10729049 -------------------------------------------------------------------------------------------------------- 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 -90.3298 2 -90.3102 3 -90.2471 4 -89.9520 5 -90.0846 6 -90.2245 7 -90.4385 8 -90.1863 9 -90.2489 10 -90.2347 11 -89.9231 12 -90.4622 13 -90.2112 14 -90.3858 15 -90.4734 16 -90.2923 17 -91.2175 18 -89.9671 19 -90.4209 20 -90.1963 21 -90.5017 22 -90.2576 23 -90.1794 24 -90.6967 25 -89.9448 26 -90.6077 27 -90.1894 28 -91.2254 29 -90.8238 30 -90.6794 31 -90.5525 32 -75.4359 33 -76.3529 34 -76.1585 35 -76.0125 36 -76.4506 37 -76.1406 38 -76.1491 39 -75.9579 40 -76.0622 41 -76.2653 42 -76.0705 43 -75.7241 44 -76.2098 45 -76.3351 46 -76.2125 47 -76.7803 48 -75.4651 49 -75.9870 50 -76.1077 51 -76.2140 52 -76.4156 53 -76.2008 54 -76.1660 55 -76.2131 56 -76.0490 57 -76.3605 58 -76.0496 59 -76.3605 60 -76.1276 61 -76.0780 62 -76.5586 63 -75.4664 64 -76.5329 65 -76.1407 66 -76.9704 67 -76.5046 68 -76.4502 69 -76.1233 70 -76.6389 71 -76.0728 72 -76.3954 73 -76.0577 74 -76.5807 75 -76.2877 76 -76.8067 77 -76.3033 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.031068 0.092586 0.042706 3.64319 1.18663 7.19093 -0.078121 -0.052785 -0.089179 2.93679 0.85040 14.24898 -0.002143 0.000022 -0.000189 0.98016 3.85214 3.50165 -0.002521 -0.024105 -0.039355 0.91191 3.70066 10.83196 -0.013493 0.540717 -0.558351 3.42637 3.59238 5.35134 -0.006206 0.015575 -0.092811 3.36752 3.36075 12.56219 -0.065191 -0.033786 0.007542 1.25716 6.12920 8.94385 -0.105965 -0.200860 0.232107 3.70061 6.06168 7.17946 -0.044722 -0.001272 0.033842 3.25865 5.73943 14.50496 0.057610 -0.061934 0.013368 1.10768 8.70983 3.42919 -0.002177 -0.006852 -0.050434 0.86185 8.51466 10.85531 0.483872 -0.310942 -0.000476 3.50580 8.47334 5.34819 -0.025795 -0.028689 -0.096052 3.38699 8.15353 12.63952 -0.046021 0.087726 -0.009365 6.08976 1.66641 9.05526 0.028749 -0.051262 -0.238421 8.47391 0.94253 7.21552 0.070801 -0.038899 -0.125749 7.93707 1.18648 14.44784 0.004718 0.014159 0.049630 5.81565 3.57445 3.47499 0.049666 -0.007595 -0.024250 5.84833 4.11701 10.79491 -0.267152 0.865729 -0.217303 8.25403 3.36542 5.37144 0.011917 0.064854 -0.099881 8.17784 3.44384 12.55449 0.017588 0.004248 0.014638 6.16166 6.59339 9.01815 -0.055050 -0.086089 0.092079 8.53625 5.87040 7.14229 0.066954 0.021866 0.012412 7.98836 6.38175 15.21639 -0.008892 -0.035770 -0.015934 5.88685 8.45173 3.45303 0.041054 0.001513 -0.012261 5.75108 8.99104 10.84739 0.392729 -0.651478 0.590181 8.35242 8.26439 5.29994 0.009303 0.011352 -0.122972 8.21032 8.34267 12.75546 0.029746 0.015588 -0.013412 9.41305 3.76521 15.25321 0.013076 -0.047768 -0.007571 5.29218 2.08095 15.17092 0.043847 -0.003689 -0.046596 5.56955 4.97236 16.24564 -0.454233 0.175982 -0.281005 0.69799 0.14651 2.41642 -0.012608 -0.017228 0.024475 0.79461 0.27824 10.26788 -0.096133 -0.035107 0.024813 2.93808 2.34424 6.28344 0.006502 0.003983 0.041180 2.90886 1.80986 12.92309 -0.027602 0.039471 -0.039229 1.50512 2.61629 2.51596 0.002398 0.039149 0.014780 1.52236 2.69321 9.71735 -0.029028 -0.170899 -0.065334 4.07524 4.76882 6.27120 0.021943 -0.068494 -0.003545 3.51378 4.24056 13.93685 -0.033674 0.058740 -0.026769 4.53334 3.00847 4.30796 0.030812 -0.021616 0.015828 4.37021 3.65170 11.25589 -0.467002 -0.660195 1.160484 2.17067 4.24195 4.54961 -0.036055 0.019886 0.024164 1.94050 3.96816 12.02458 0.024481 -0.003095 -0.006513 2.60550 0.68284 8.34240 0.018729 -0.005040 -0.006708 1.46445 0.68037 14.92461 0.011387 -0.003766 0.002557 0.13701 1.40821 7.86991 -0.030919 0.023652 -0.011608 8.73035 2.24670 15.43380 -0.010632 0.006551 -0.014057 0.49536 5.06854 2.56549 -0.006040 -0.018739 0.027590 0.69133 5.13438 10.09884 -0.291410 0.164642 -0.476373 3.00486 7.23003 6.27931 -0.012231 0.048462 -0.003660 3.76695 6.71368 13.28400 -0.058897 -0.052756 -0.030915 1.61609 7.42942 2.49391 0.004080 0.005647 0.026682 1.40408 7.58213 9.65039 -0.056924 0.124467 -0.021475 4.11017 9.66701 6.28089 0.020528 -0.021088 0.030274 3.66936 9.20624 13.84613 -0.025164 -0.004771 -0.027198 4.64460 7.88531 4.34328 0.011108 0.003759 0.037796 4.28641 8.47814 11.32577 0.176981 -0.087455 0.008427 2.27596 9.10900 4.49739 -0.010897 0.024670 0.039723 1.83518 8.36465 12.16375 0.022305 -0.021516 0.027348 2.70045 5.62431 8.39224 0.068275 0.016844 -0.067694 0.28041 6.25708 7.65577 -0.017901 0.059535 -0.081679 8.98243 5.22411 15.92440 -0.012815 -0.053646 0.015479 5.43753 9.62382 2.44379 0.011081 -0.012494 0.017676 5.60880 0.78033 10.33861 0.069220 -0.059692 0.257455 7.96584 1.89758 6.00423 -0.025373 0.020764 0.046851 7.65813 1.96255 13.03002 0.003001 0.018785 -0.008763 6.33914 2.30596 2.53196 -0.011657 0.025437 0.010670 6.42018 3.16217 9.60558 0.083921 -0.051778 0.206963 8.56655 4.33340 6.63840 -0.012307 -0.087618 -0.028296 9.01469 4.17013 13.72248 0.025098 0.005071 0.005880 9.50238 3.20729 4.35038 0.047859 -0.033535 0.007853 9.22310 3.17975 11.40751 1.104511 -0.321282 -1.746739 6.98005 3.94776 4.55312 -0.040543 0.011576 0.019445 6.88381 4.24426 12.04843 0.007363 0.000836 0.008817 7.39455 0.94838 8.42524 -0.094807 0.026093 0.089550 6.50616 0.94160 15.22788 0.055176 -0.026245 -0.020055 4.95317 1.81032 7.91203 0.081182 0.017029 0.098371 3.83078 1.46327 15.49145 -0.069996 0.013762 0.005330 5.40081 4.76328 2.47208 -0.007045 -0.004201 -0.004141 5.72889 5.64051 10.25825 -0.199056 0.059856 -0.329824 8.05086 6.77733 5.88571 -0.033953 0.038943 0.010814 8.23085 7.00053 13.70258 0.021557 0.029363 -0.074855 6.37924 7.16884 2.51406 0.011033 0.019015 0.018621 6.31915 8.09314 9.62248 -0.007592 0.130478 -0.038046 8.66875 9.20291 6.59193 0.011531 -0.018873 0.027836 8.65202 9.53920 13.90432 0.013922 -0.026590 -0.021692 9.59971 8.13111 4.27945 0.059264 -0.028017 0.025676 9.12757 8.07245 11.38136 -0.642939 0.490488 1.578694 7.08244 8.86113 4.48485 -0.049187 0.037942 0.005987 6.76103 8.82864 12.16183 -0.000094 -0.015576 -0.000950 7.56425 6.05952 8.42406 -0.027301 -0.005979 0.004539 6.55769 5.60356 15.11353 0.112000 0.024671 -0.122168 5.06937 6.63853 7.82524 0.015377 0.022185 -0.037985 4.12349 5.70559 15.92128 0.343831 -0.143022 0.117456 5.56732 3.33937 16.14675 0.060054 -0.021356 -0.036200 5.25657 2.54156 13.58456 -0.040613 -0.033285 -0.073841 8.06102 7.55697 16.35147 -0.030436 -0.049402 0.013815 1.19103 3.56368 15.77623 0.015332 -0.002753 -0.001108 1.76594 6.30055 14.84238 0.006313 -0.012575 -0.051283 6.06192 5.30694 17.76924 -0.065666 0.143659 0.071248 3.72588 6.63260 18.64190 0.491224 -0.210910 0.570586 1.00570 1.09031 2.51267 0.003315 -0.016448 -0.014447 1.94674 2.90037 1.69924 0.007552 -0.015704 -0.006526 0.93543 5.96285 2.56643 0.010544 0.011690 -0.012852 2.04724 7.67811 1.65985 0.000383 -0.016833 0.000383 5.77267 0.81621 2.53088 0.002857 -0.015694 -0.028872 6.71537 2.57148 1.67677 0.000172 -0.012459 0.001920 5.77530 5.68547 2.53725 0.013403 0.018732 -0.012292 6.76885 7.42156 1.66092 0.003697 -0.019656 0.002707 6.00533 2.18478 13.05610 0.000911 -0.022279 -0.026580 0.77898 0.12048 14.50956 -0.005286 -0.006786 -0.001481 7.48453 8.33423 16.27292 -0.022958 -0.006649 -0.020711 1.46559 2.62516 15.82913 0.001532 0.006678 -0.003362 1.27464 5.93656 15.59957 0.083464 -0.008219 0.105705 7.01608 5.22846 17.93999 -0.039953 0.061055 0.082321 4.58953 6.15566 18.73382 -0.566907 0.382390 0.018360 3.60160 6.62693 17.68161 -0.142619 0.027227 -0.294245 ----------------------------------------------------------------------------------- total drift: 0.068285 0.090780 0.023027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1034252029 eV energy without entropy= -847.1150210519 energy(sigma->0) = -847.10729049 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.986 0.503 2.120 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.149 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.998 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.965 0.489 2.076 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 0.621 0.979 0.511 2.112 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.470 2.034 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 0.901 0.440 1.943 29 0.624 0.958 0.476 2.058 30 0.629 0.980 0.496 2.105 31 0.625 0.969 0.490 2.084 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 4.228 35 1.236 2.978 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 1.236 3.000 0.006 4.241 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 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 4.201 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 2.987 0.006 4.227 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 2.989 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 1.232 2.990 0.005 4.227 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 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 2.993 0.007 4.242 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 2.997 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 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.222 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 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.205 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 1.240 2.985 0.006 4.232 93 1.231 3.007 0.005 4.242 94 1.237 2.966 0.006 4.209 95 1.233 2.993 0.005 4.232 96 1.244 2.987 0.010 4.241 97 1.243 2.957 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.242 2.964 0.010 4.216 100 1.240 2.967 0.010 4.218 101 1.250 2.933 0.015 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 0.152 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 0.147 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.151 0.005 0.000 0.157 117 0.158 0.006 0.000 0.165 -------------------------------------------------- tot 108.13 239.32 16.12 363.57 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1064.059 User time (sec): 877.379 System time (sec): 186.681 Elapsed time (sec): 1065.295 Maximum memory used (kb): 940068. Average memory used (kb): N/A Minor page faults: 290554 Major page faults: 0 Voluntary context switches: 22765