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 2025.06.30 20:52:33 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 0.303 0.088 0.609- 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 1.63 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 0.327 0.590 0.617- 39 1.62 99 1.64 51 1.64 94 1.67 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 1.63 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.839 0.539- 51 1.61 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 0.814 0.121 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 0.352 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 0.817 0.655 0.650- 92 1.62 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 1.66 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.217 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.571 0.511 0.696- 92 1.60 100 1.62 95 1.63 94 1.78 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 0.359 0.436 0.594- 10 1.62 7 1.63 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 1.59 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.152 0.069 0.638- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.898 0.229 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 0.379 0.688 0.564- 14 1.61 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- 14 1.62 26 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.863 0.519- 12 1.63 14 1.63 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 0.918 0.535 0.679- 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 0.785 0.200 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 0.427 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 0.435 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.651- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.394 0.152 0.662- 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 0.840 0.717 0.585- 28 1.65 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 0.887 0.978 0.594- 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 1.68 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.66 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.668 0.580 0.649- 31 1.60 24 1.62 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.414 0.593 0.679- 10 1.67 31 1.78 95 0.571 0.344 0.691- 30 1.61 31 1.63 96 0.540 0.263 0.581- 110 0.98 30 1.65 97 0.827 0.777 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.170 0.643 0.629- 114 0.97 10 1.64 100 0.631 0.533 0.760- 115 0.97 31 1.62 101 0.374 0.686 0.793- 117 1.03 116 1.08 102 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 0.615 0.224 0.558- 96 0.98 111 0.082 0.012 0.620- 45 0.98 112 0.766 0.855 0.694- 97 0.97 113 0.150 0.271 0.676- 98 0.98 114 0.128 0.610 0.664- 99 0.97 115 0.726 0.535 0.772- 100 0.97 116 0.467 0.633 0.805- 101 1.08 117 0.338 0.699 0.752- 101 1.03 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 0.302968070 0.087950860 0.608712850 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345196500 0.345240070 0.536264620 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.327224220 0.590060550 0.617046290 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.346066370 0.838848220 0.539121710 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814384300 0.120961150 0.616719610 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.838958970 0.352484740 0.535909470 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.816755620 0.655208090 0.650218510 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.841737680 0.854928590 0.544551780 0.964985310 0.385896610 0.651187240 0.543671180 0.216918280 0.648527680 0.570853410 0.511035900 0.696216590 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.298555450 0.186196770 0.552057480 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.359277900 0.435884920 0.594463250 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198985350 0.407160840 0.513115360 0.267386660 0.070075480 0.356091680 0.152255160 0.068542220 0.637813340 0.014060210 0.144516440 0.335923740 0.897535470 0.228874870 0.658538140 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.378993320 0.688049380 0.564109030 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.377254080 0.944945590 0.591190680 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187124640 0.862723490 0.519405240 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.918082020 0.535034130 0.679368710 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785344230 0.200469290 0.556177470 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924536350 0.426836270 0.585829230 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706246660 0.434955730 0.514365210 0.758857240 0.097326340 0.359627710 0.667695370 0.099115860 0.650594730 0.508313220 0.185781620 0.337721450 0.393863200 0.152405660 0.661735330 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.840012160 0.717110650 0.585162960 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.886914480 0.977574810 0.593676980 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693513280 0.905611790 0.519051150 0.776272950 0.621851440 0.359577360 0.668198970 0.580309860 0.649130980 0.520238550 0.681272050 0.334016810 0.413645930 0.593374410 0.678542920 0.570558910 0.344259930 0.690857560 0.539672880 0.263349590 0.580845100 0.827388210 0.776860180 0.698187800 0.120785840 0.367006800 0.674184000 0.169676100 0.642793840 0.629082950 0.630686710 0.532787310 0.760177940 0.373783640 0.685509810 0.793301900 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 0.614906650 0.224365800 0.558072090 0.082080220 0.011850630 0.619599920 0.766457840 0.855214370 0.694203260 0.150052560 0.271025640 0.676235170 0.127686890 0.610050320 0.664267750 0.725892230 0.534514470 0.772168610 0.466782150 0.632817990 0.805027010 0.337930320 0.699487610 0.752241010 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 0.30296807 0.08795086 0.60871285 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34519650 0.34524007 0.53626462 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.32722422 0.59006055 0.61704629 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34606637 0.83884822 0.53912171 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81438430 0.12096115 0.61671961 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83895897 0.35248474 0.53590947 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81675562 0.65520809 0.65021851 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84173768 0.85492859 0.54455178 0.96498531 0.38589661 0.65118724 0.54367118 0.21691828 0.64852768 0.57085341 0.51103590 0.69621659 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29855545 0.18619677 0.55205748 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35927790 0.43588492 0.59446325 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19898535 0.40716084 0.51311536 0.26738666 0.07007548 0.35609168 0.15225516 0.06854222 0.63781334 0.01406021 0.14451644 0.33592374 0.89753547 0.22887487 0.65853814 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.37899332 0.68804938 0.56410903 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37725408 0.94494559 0.59119068 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18712464 0.86272349 0.51940524 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.91808202 0.53503413 0.67936871 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78534423 0.20046929 0.55617747 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92453635 0.42683627 0.58582923 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70624666 0.43495573 0.51436521 0.75885724 0.09732634 0.35962771 0.66769537 0.09911586 0.65059473 0.50831322 0.18578162 0.33772145 0.39386320 0.15240566 0.66173533 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84001216 0.71711065 0.58516296 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88691448 0.97757481 0.59367698 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69351328 0.90561179 0.51905115 0.77627295 0.62185144 0.35957736 0.66819897 0.58030986 0.64913098 0.52023855 0.68127205 0.33401681 0.41364593 0.59337441 0.67854292 0.57055891 0.34425993 0.69085756 0.53967288 0.26334959 0.58084510 0.82738821 0.77686018 0.69818780 0.12078584 0.36700680 0.67418400 0.16967610 0.64279384 0.62908295 0.63068671 0.53278731 0.76017794 0.37378364 0.68550981 0.79330190 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 0.61490665 0.22436580 0.55807209 0.08208022 0.01185063 0.61959992 0.76645784 0.85521437 0.69420326 0.15005256 0.27102564 0.67623517 0.12768689 0.61005032 0.66426775 0.72589223 0.53451447 0.77216861 0.46678215 0.63281799 0.80502701 0.33793032 0.69948761 0.75224101 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.95221782 0.85702132 14.26072986 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36370516 3.36412972 12.56343591 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.18857751 5.74973882 14.45596303 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.37218145 8.17400549 12.63037090 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93562122 1.17868415 14.44830967 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17508467 3.43472410 12.55511557 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.95872812 6.38455730 15.23311118 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20216131 8.33069776 12.75758485 9.40312566 3.76030005 15.25580628 5.29770595 2.11372113 15.19349896 5.56257830 4.97969734 16.31073948 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.90921984 1.81436091 12.93342598 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50091883 4.24740214 13.92689479 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93897693 3.96750552 12.02110246 2.60550118 0.68283790 8.34240193 1.48362300 0.66789733 14.94248683 0.13700719 1.40821444 7.86991389 8.74587283 2.23022997 15.42802081 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.69303219 6.70457333 13.21576584 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67608448 9.20785221 13.85022607 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82340237 8.40665376 12.16845975 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.94608499 5.21354377 15.91603274 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65264549 1.95343691 13.02994779 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00897805 4.15922920 13.72461974 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88189345 4.23834782 12.05038354 7.39454778 0.94837900 8.42524291 6.50623735 0.96581666 15.24192514 4.95316668 1.81031556 7.91203006 3.83792906 1.48508952 15.50292356 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.18534729 6.98775565 13.70901057 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64237851 9.52580177 13.90847431 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75781532 8.82457108 12.16016425 7.56425203 6.05951942 8.42406333 6.51114459 5.65472497 15.20763288 5.06937091 6.63853286 7.82523894 4.03069831 5.78203013 15.89668640 5.55970860 3.35457892 16.18518984 5.25874524 2.56616268 13.60785313 8.06233548 7.56997419 16.35692036 1.17697588 3.57623170 15.79456701 1.65337821 6.26358887 14.73795405 6.14561312 5.19165004 17.80920552 3.64226740 6.67982695 18.58522306 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 5.99184717 2.18629215 13.07433434 0.79981593 0.11547633 14.51578865 7.46861046 8.33348249 16.26357183 1.46216016 2.64096056 15.84262117 1.24422192 5.94452553 15.56225228 7.07332617 5.20848004 18.09011910 4.54847464 6.16638100 18.85991518 3.29290118 6.81603111 17.62326167 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 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) : 0.4226668E+04 (-0.2385799E+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 = 45875.94197472 -Hartree energ DENC = -75989.65780491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.36441611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02511008 eigenvalues EBANDS = -1932.01580469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.66758755 eV energy without entropy = 4226.69269763 energy(sigma->0) = 4226.67595758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4657690E+04 (-0.4557379E+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 = 45875.94197472 -Hartree energ DENC = -75989.65780491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.36441611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01197680 eigenvalues EBANDS = -6589.74248584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.02200672 eV energy without entropy = -431.03398352 energy(sigma->0) = -431.02599898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5114421E+03 (-0.5092306E+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 = 45875.94197472 -Hartree energ DENC = -75989.65780491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.36441611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159741 eigenvalues EBANDS = -7101.18416686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.46406713 eV energy without entropy = -942.47566454 energy(sigma->0) = -942.46793293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1219529E+02 (-0.1215063E+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 = 45875.94197472 -Hartree energ DENC = -75989.65780491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.36441611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -7113.37945328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.65935511 eV energy without entropy = -954.67095095 energy(sigma->0) = -954.66322039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4026168E+00 (-0.4021060E+00) number of electron 559.9999703 magnetization augmentation part 51.8839770 magnetization Broyden mixing: rms(total) = 0.81238E+01 rms(broyden)= 0.81182E+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 = 45875.94197472 -Hartree energ DENC = -75989.65780491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.36441611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -7113.78207003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.06197188 eV energy without entropy = -955.07356771 energy(sigma->0) = -955.06583715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081721E+03 (-0.4720476E+02) number of electron 559.9999753 magnetization augmentation part 42.2279004 magnetization Broyden mixing: rms(total) = 0.37613E+01 rms(broyden)= 0.37590E+01 rms(prec ) = 0.37941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 1.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77297.11898767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.30153445 PAW double counting = 45893.18215297 -45496.56588014 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5758.35946310 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88990196 eV energy without entropy = -846.90149777 energy(sigma->0) = -846.89376723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.4766322E+00 (-0.1433101E+01) number of electron 559.9999755 magnetization augmentation part 41.5541528 magnetization Broyden mixing: rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.14902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.2785 1.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77505.18825781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.31079281 PAW double counting = 65487.05487066 -65090.10732155 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5561.15409541 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41326975 eV energy without entropy = -846.42486559 energy(sigma->0) = -846.41713503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3369029E+00 (-0.9571417E-01) number of electron 559.9999754 magnetization augmentation part 41.7666471 magnetization Broyden mixing: rms(total) = 0.59329E+00 rms(broyden)= 0.59327E+00 rms(prec ) = 0.61072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0865 1.0865 2.5060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77604.06437099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.27424311 PAW double counting = 75537.51694047 -75140.62908403 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5465.84483693 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07636680 eV energy without entropy = -846.08796265 energy(sigma->0) = -846.08023208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4481147E-01 (-0.4216119E-01) number of electron 559.9999754 magnetization augmentation part 41.6911910 magnetization Broyden mixing: rms(total) = 0.87226E-01 rms(broyden)= 0.87182E-01 rms(prec ) = 0.98010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4946 2.5206 1.0342 1.0342 1.3892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77730.38235704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.17201996 PAW double counting = 83391.46215906 -82995.15678122 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.79733763 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03155533 eV energy without entropy = -846.04315117 energy(sigma->0) = -846.03542061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5212387E-02 (-0.6841745E-02) number of electron 559.9999754 magnetization augmentation part 41.6513813 magnetization Broyden mixing: rms(total) = 0.59084E-01 rms(broyden)= 0.59056E-01 rms(prec ) = 0.67821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.5541 1.6691 1.0252 1.0252 0.6773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77753.51678896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.68957355 PAW double counting = 82935.45278125 -82539.11075793 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5322.22231719 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03676771 eV energy without entropy = -846.04836356 energy(sigma->0) = -846.04063300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.9820048E-03 (-0.6937402E-03) number of electron 559.9999754 magnetization augmentation part 41.6633770 magnetization Broyden mixing: rms(total) = 0.32314E-01 rms(broyden)= 0.32311E-01 rms(prec ) = 0.41812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 2.5128 2.2754 1.0163 1.0163 1.0216 1.0216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77765.62075367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.81127256 PAW double counting = 82712.19569004 -82315.77134616 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5310.32139004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03578571 eV energy without entropy = -846.04738156 energy(sigma->0) = -846.03965099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.4123447E-03 (-0.6979106E-03) number of electron 559.9999754 magnetization augmentation part 41.6641654 magnetization Broyden mixing: rms(total) = 0.11605E-01 rms(broyden)= 0.11593E-01 rms(prec ) = 0.21228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5152 2.9898 2.5156 1.1532 1.1532 0.9000 0.9472 0.9472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77783.42868217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95336200 PAW double counting = 82398.23343477 -82001.74227256 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5292.72278166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03619805 eV energy without entropy = -846.04779390 energy(sigma->0) = -846.04006334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2865536E-02 (-0.4538794E-03) number of electron 559.9999754 magnetization augmentation part 41.6687479 magnetization Broyden mixing: rms(total) = 0.13219E-01 rms(broyden)= 0.13213E-01 rms(prec ) = 0.17545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 3.1252 2.5431 1.1818 1.1818 1.1556 1.1556 0.8840 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77797.29693698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.03198113 PAW double counting = 82304.46353542 -81907.92611373 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.98227099 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03906359 eV energy without entropy = -846.05065944 energy(sigma->0) = -846.04292887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3986282E-02 (-0.2888377E-03) number of electron 559.9999754 magnetization augmentation part 41.6674665 magnetization Broyden mixing: rms(total) = 0.89443E-02 rms(broyden)= 0.89353E-02 rms(prec ) = 0.11937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6079 3.5400 2.4802 2.1210 1.1845 1.1845 0.8876 1.0351 1.0190 1.0190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77805.28555522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05910497 PAW double counting = 82360.57536368 -81964.04153965 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5271.02116522 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04304987 eV energy without entropy = -846.05464572 energy(sigma->0) = -846.04691515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4744652E-02 (-0.1326224E-03) number of electron 559.9999754 magnetization augmentation part 41.6660193 magnetization Broyden mixing: rms(total) = 0.40284E-02 rms(broyden)= 0.40220E-02 rms(prec ) = 0.56715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7286 4.8901 2.7870 2.4701 1.0969 1.0969 1.0985 1.0985 0.8915 0.9283 0.9283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77814.32103959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09237360 PAW double counting = 82444.91755784 -82048.38912568 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5262.01830226 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04779452 eV energy without entropy = -846.05939037 energy(sigma->0) = -846.05165981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2150563E-02 (-0.3918295E-04) number of electron 559.9999754 magnetization augmentation part 41.6647026 magnetization Broyden mixing: rms(total) = 0.38089E-02 rms(broyden)= 0.38076E-02 rms(prec ) = 0.44534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7286 5.4176 2.8202 2.4505 1.0542 1.0542 1.3295 1.0263 1.0263 1.0870 0.9113 0.8377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77818.37405221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09672727 PAW double counting = 82462.95088095 -82066.42766451 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5257.96657815 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04994509 eV energy without entropy = -846.06154094 energy(sigma->0) = -846.05381037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1001412E-02 (-0.2571118E-04) number of electron 559.9999754 magnetization augmentation part 41.6649668 magnetization Broyden mixing: rms(total) = 0.26975E-02 rms(broyden)= 0.26953E-02 rms(prec ) = 0.31602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7286 5.6685 2.8349 2.4494 1.3699 1.3699 1.2096 1.0585 1.0585 0.8820 0.8820 0.9802 0.9802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77819.42781821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09233425 PAW double counting = 82447.79087190 -82051.26755890 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5256.90951710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05094650 eV energy without entropy = -846.06254235 energy(sigma->0) = -846.05481178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.7027178E-03 (-0.3879159E-05) number of electron 559.9999754 magnetization augmentation part 41.6652432 magnetization Broyden mixing: rms(total) = 0.14017E-02 rms(broyden)= 0.14013E-02 rms(prec ) = 0.17718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8653 6.8916 3.2076 2.5086 2.5086 0.9544 0.9544 1.1818 1.1818 1.0595 1.0595 0.8519 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77820.03166955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08924146 PAW double counting = 82440.37448914 -82043.85201273 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5256.30243910 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05164922 eV energy without entropy = -846.06324507 energy(sigma->0) = -846.05551450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.5716154E-03 (-0.4232854E-05) number of electron 559.9999754 magnetization augmentation part 41.6654179 magnetization Broyden mixing: rms(total) = 0.75441E-03 rms(broyden)= 0.75364E-03 rms(prec ) = 0.90046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8442 7.1152 3.3484 2.5537 2.4865 0.9722 0.9722 1.2133 1.2133 1.0264 1.0264 1.0796 1.0796 0.8663 0.8663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77820.76763577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08740572 PAW double counting = 82432.80876195 -82036.28699180 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5255.56450249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05222083 eV energy without entropy = -846.06381668 energy(sigma->0) = -846.05608612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.8350997E-04 (-0.2909190E-05) number of electron 559.9999754 magnetization augmentation part 41.6652775 magnetization Broyden mixing: rms(total) = 0.63615E-03 rms(broyden)= 0.63501E-03 rms(prec ) = 0.72799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8010 7.3635 3.4786 2.7646 2.4638 1.2305 1.2305 0.9665 0.9665 1.1289 1.1289 0.9190 0.9190 0.9247 0.7654 0.7654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77820.85980478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08899453 PAW double counting = 82434.83642474 -82038.31425586 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5255.47440454 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05230434 eV energy without entropy = -846.06390019 energy(sigma->0) = -846.05616963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4647808E-04 (-0.3092731E-06) number of electron 559.9999754 magnetization augmentation part 41.6653851 magnetization Broyden mixing: rms(total) = 0.51313E-03 rms(broyden)= 0.51309E-03 rms(prec ) = 0.57188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8182 7.4929 3.6966 2.7758 2.4156 1.5764 1.2271 1.2271 0.9628 0.9628 1.0284 1.0284 1.0568 1.0568 0.8737 0.8737 0.8360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77820.90678289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08892497 PAW double counting = 82434.00249597 -82037.47936437 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5255.42836607 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05235082 eV energy without entropy = -846.06394667 energy(sigma->0) = -846.05621610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2986006E-04 (-0.3059893E-06) number of electron 559.9999754 magnetization augmentation part 41.6654278 magnetization Broyden mixing: rms(total) = 0.19607E-03 rms(broyden)= 0.19584E-03 rms(prec ) = 0.24190E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8945 7.7753 4.6492 2.9221 2.4920 2.2727 0.9668 0.9668 1.2093 1.2093 0.9825 0.9825 1.0041 1.0041 1.0300 1.0300 0.8549 0.8549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77820.94635557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08942567 PAW double counting = 82436.17310249 -82039.64930739 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5255.38998744 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05238068 eV energy without entropy = -846.06397653 energy(sigma->0) = -846.05624596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1186377E-04 (-0.1496486E-06) number of electron 559.9999754 magnetization augmentation part 41.6653703 magnetization Broyden mixing: rms(total) = 0.11698E-03 rms(broyden)= 0.11684E-03 rms(prec ) = 0.13964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8854 7.8941 4.7620 2.8788 2.4896 2.4246 0.9799 0.9799 1.3102 1.3102 1.0714 1.0714 1.1851 0.9834 0.9834 0.9949 0.8500 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77820.99998637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09043860 PAW double counting = 82436.54754821 -82040.02351812 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5255.33761643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05239254 eV energy without entropy = -846.06398839 energy(sigma->0) = -846.05625783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2543107E-05 (-0.7675098E-07) number of electron 559.9999754 magnetization augmentation part 41.6653703 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.94197472 -Hartree energ DENC = -77821.02803390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09072090 PAW double counting = 82436.77069829 -82040.24689505 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5255.30962689 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05239509 eV energy without entropy = -846.06399094 energy(sigma->0) = -846.05626037 -------------------------------------------------------------------------------------------------------- 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 -90.2708 2 -90.2793 3 -90.2035 4 -89.9558 5 -90.0153 6 -90.2120 7 -90.3440 8 -90.1494 9 -90.2213 10 -90.0740 11 -89.9274 12 -90.3847 13 -90.1991 14 -90.2699 15 -90.4265 16 -90.2600 17 -91.1483 18 -89.9726 19 -90.3583 20 -90.1834 21 -90.4327 22 -90.2133 23 -90.1527 24 -90.6279 25 -89.9505 26 -90.5429 27 -90.1774 28 -91.1841 29 -90.7461 30 -90.6287 31 -90.7398 32 -75.4470 33 -76.2653 34 -76.1364 35 -75.9639 36 -76.4628 37 -76.0805 38 -76.1290 39 -75.8497 40 -76.0588 41 -76.1891 42 -76.0658 43 -75.6685 44 -76.1674 45 -76.2648 46 -76.1682 47 -76.7066 48 -75.4768 49 -75.9334 50 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0.531E-04 0.547E-04 0.427E+02 -.335E+02 -.696E+02 -.432E+02 0.335E+02 0.655E+02 0.260E+01 -.108E+01 0.603E+01 -.537E-04 0.600E-04 0.170E-03 ----------------------------------------------------------------------------------------------- -.121E+03 -.335E+02 0.989E+02 0.512E-12 0.263E-12 0.428E-11 0.121E+03 0.336E+02 -.989E+02 -.799E-03 0.444E-03 0.219E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.009693 0.076574 0.094776 3.64319 1.18663 7.19093 -0.079404 -0.051735 -0.055588 2.95222 0.85702 14.26073 -0.036885 0.006769 0.043645 0.98016 3.85214 3.50165 -0.003332 -0.026215 -0.009391 0.91191 3.70066 10.83196 -0.100533 0.512470 -0.622212 3.42637 3.59238 5.35134 -0.006480 0.013169 -0.061649 3.36371 3.36413 12.56344 -0.021985 -0.094955 -0.144646 1.25716 6.12920 8.94385 -0.109340 -0.233159 0.255374 3.70061 6.06168 7.17946 -0.040985 -0.000884 0.061965 3.18858 5.74974 14.45596 0.455991 -0.054855 0.489453 1.10768 8.70983 3.42919 -0.003546 -0.005214 -0.020771 0.86185 8.51466 10.85531 0.332086 -0.156316 -0.061291 3.50580 8.47334 5.34819 -0.025412 -0.026870 -0.065458 3.37218 8.17401 12.63037 -0.019768 0.107232 -0.043589 6.08976 1.66641 9.05526 0.029894 -0.044438 -0.210208 8.47391 0.94253 7.21552 0.079784 -0.032554 -0.090196 7.93562 1.17868 14.44831 -0.009809 0.018566 0.043168 5.81565 3.57445 3.47499 0.049488 -0.010575 0.008701 5.84833 4.11701 10.79491 -0.292769 0.845221 -0.188027 8.25403 3.36542 5.37144 0.012609 0.059192 -0.068368 8.17508 3.43472 12.55512 0.033969 -0.019856 -0.031180 6.16166 6.59339 9.01815 -0.057764 -0.078799 0.121526 8.53625 5.87040 7.14229 0.065309 0.023730 0.040266 7.95873 6.38456 15.23311 0.235580 0.078820 0.047549 5.88685 8.45173 3.45303 0.040280 0.004146 0.020342 5.75108 8.99104 10.84739 0.337889 -0.659837 0.572229 8.35242 8.26439 5.29994 0.010003 0.010620 -0.091128 8.20216 8.33070 12.75758 0.042285 0.024930 -0.033186 9.40313 3.76030 15.25581 0.000558 -0.007094 -0.034511 5.29771 2.11372 15.19350 -0.043690 -0.338104 -0.177487 5.56258 4.97970 16.31074 -2.104551 0.929932 -0.561467 0.69799 0.14651 2.41642 -0.013248 -0.014722 0.013971 0.79461 0.27824 10.26788 -0.118668 0.008128 -0.071351 2.93808 2.34424 6.28344 0.006230 0.012665 0.024768 2.90922 1.81436 12.93343 0.021036 -0.000732 -0.046204 1.50512 2.61629 2.51596 0.003449 0.036162 0.004341 1.52236 2.69321 9.71735 -0.027811 -0.175978 -0.085057 4.07524 4.76882 6.27120 0.020588 -0.075191 -0.018044 3.50092 4.24740 13.92689 -0.017024 0.086457 0.093168 4.53334 3.00847 4.30796 0.038285 -0.020549 -0.000219 4.37021 3.65170 11.25589 -0.495194 -0.694392 1.199269 2.17067 4.24195 4.54961 -0.043855 0.021098 0.008713 1.93898 3.96751 12.02110 0.028346 0.002280 0.020050 2.60550 0.68284 8.34240 0.032345 -0.005419 -0.026957 1.48362 0.66790 14.94249 0.001924 0.021230 0.008291 0.13701 1.40821 7.86991 -0.044322 0.025623 -0.038023 8.74587 2.23023 15.42802 -0.026886 0.032248 0.005352 0.49536 5.06854 2.56549 -0.006856 -0.014661 0.015794 0.69133 5.13438 10.09884 -0.294539 0.185224 -0.499764 3.00486 7.23003 6.27931 -0.013491 0.055155 -0.017732 3.69303 6.70457 13.21577 0.002389 -0.182932 0.184887 1.61609 7.42942 2.49391 0.005604 0.001057 0.015461 1.40408 7.58213 9.65039 -0.034258 0.127867 0.030966 4.11017 9.66701 6.28089 0.020013 -0.030194 0.013923 3.67608 9.20785 13.85023 0.018292 -0.027229 -0.030444 4.64460 7.88531 4.34328 0.018428 0.003523 0.021734 4.28641 8.47814 11.32577 0.192434 0.021806 -0.091654 2.27596 9.10900 4.49739 -0.018457 0.024566 0.024151 1.82340 8.40665 12.16846 0.034309 -0.005713 0.026088 2.70045 5.62431 8.39224 0.071363 0.020883 -0.081156 0.28041 6.25708 7.65577 -0.020149 0.064020 -0.091119 8.94608 5.21354 15.91603 0.017772 -0.061018 0.123612 5.43753 9.62382 2.44379 0.010379 -0.010238 0.005788 5.60880 0.78033 10.33861 0.074358 -0.049141 0.246700 7.96584 1.89758 6.00423 -0.027928 0.029243 0.029910 7.65265 1.95344 13.02995 0.013325 0.019089 -0.026868 6.33914 2.30596 2.53196 -0.011105 0.022615 -0.000241 6.42018 3.16217 9.60558 0.086738 -0.056854 0.189236 8.56655 4.33340 6.63840 -0.013242 -0.092589 -0.042410 9.00898 4.15923 13.72462 -0.005210 0.004457 -0.053813 9.50238 3.20729 4.35038 0.055206 -0.030958 -0.007495 9.22310 3.17975 11.40751 1.067081 -0.331456 -1.727774 6.98005 3.94776 4.55312 -0.049383 0.013103 0.003026 6.88189 4.23835 12.05038 0.017847 0.015249 0.007332 7.39455 0.94838 8.42524 -0.090517 0.023752 0.074581 6.50624 0.96582 15.24193 0.047400 -0.040896 -0.013099 4.95317 1.81032 7.91203 0.073582 0.015273 0.083057 3.83793 1.48509 15.50292 -0.131951 -0.083855 -0.023107 5.40081 4.76328 2.47208 -0.007999 0.000947 -0.018269 5.72889 5.64051 10.25825 -0.183447 0.058338 -0.333247 8.05086 6.77733 5.88571 -0.034920 0.045011 -0.003550 8.18535 6.98776 13.70901 0.032352 0.050524 -0.107091 6.37924 7.16884 2.51406 0.011687 0.013667 0.005750 6.31915 8.09314 9.62248 -0.010634 0.120316 -0.057974 8.66875 9.20291 6.59193 0.009638 -0.028762 0.010419 8.64238 9.52580 13.90847 0.002465 -0.013937 -0.010140 9.59971 8.13111 4.27945 0.066703 -0.026810 0.010388 9.12757 8.07245 11.38136 -0.748676 0.397705 1.692664 7.08244 8.86113 4.48485 -0.057843 0.037925 -0.010384 6.75782 8.82457 12.16016 0.008780 -0.005225 0.005655 7.56425 6.05952 8.42406 -0.019193 -0.008147 -0.011072 6.51114 5.65472 15.20763 0.263771 0.184446 -0.857077 5.06937 6.63853 7.82524 0.006855 0.019732 -0.052906 4.03070 5.78203 15.89669 1.806246 -1.106416 0.572817 5.55971 3.35458 16.18519 -0.113117 -0.057898 -0.135956 5.25875 2.56616 13.60785 0.001050 0.036000 -0.142284 8.06234 7.56997 16.35692 0.001184 0.009726 0.007099 1.17698 3.57623 15.79457 0.056714 -0.014589 0.012297 1.65338 6.26359 14.73795 0.364551 -0.064294 0.048231 6.14561 5.19165 17.80921 -0.712190 0.514980 0.734418 3.64227 6.67983 18.58522 0.855832 -0.424441 0.592135 1.00570 1.09031 2.51267 0.002915 -0.017300 -0.011660 1.94674 2.90037 1.69924 0.007090 -0.016008 -0.002087 0.93543 5.96285 2.56643 0.009808 0.010669 -0.009353 2.04724 7.67811 1.65985 -0.000426 -0.015567 0.005357 5.77267 0.81621 2.53088 0.002576 -0.016352 -0.025904 6.71537 2.57148 1.67677 0.000484 -0.012906 0.006581 5.77530 5.68547 2.53725 0.013098 0.017764 -0.008022 6.76885 7.42156 1.66092 0.004434 -0.018262 0.008918 5.99185 2.18629 13.07433 0.028217 -0.007779 -0.027015 0.79982 0.11548 14.51579 -0.003892 -0.004744 -0.002072 7.46861 8.33348 16.26357 0.005149 0.012572 0.021677 1.46216 2.64096 15.84262 0.014623 -0.000052 0.005181 1.24422 5.94453 15.56225 -0.008274 0.005327 0.061936 7.07333 5.20848 18.09012 -0.076201 0.066106 -0.347940 4.54847 6.16638 18.85992 -2.965048 1.617953 -2.340231 3.29290 6.81603 17.62326 2.111841 -1.118183 2.002435 ----------------------------------------------------------------------------------- total drift: 0.100032 0.091155 0.023347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0523950864 eV energy without entropy= -846.0639909378 energy(sigma->0) = -846.05626037 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.500 2.115 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.154 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.474 2.007 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.957 0.479 2.058 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.624 0.988 0.518 2.129 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.519 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.950 0.475 2.044 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.897 0.437 1.935 29 0.624 0.960 0.478 2.062 30 0.629 0.983 0.500 2.112 31 0.614 0.937 0.468 2.019 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 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 1.237 3.002 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.989 0.006 4.230 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.954 0.006 4.200 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 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 2.998 0.007 4.246 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 2.997 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 1.243 2.970 0.008 4.221 79 1.239 2.972 0.009 4.221 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.974 0.005 4.208 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 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 3.004 0.006 4.249 93 1.231 3.007 0.005 4.242 94 1.239 2.915 0.005 4.159 95 1.235 2.996 0.005 4.236 96 1.244 2.987 0.010 4.241 97 1.244 2.955 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.245 2.953 0.011 4.209 100 1.229 2.989 0.009 4.227 101 1.233 2.885 0.009 4.127 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.149 0.006 0.000 0.155 116 0.125 0.003 0.000 0.129 117 0.135 0.004 0.000 0.140 -------------------------------------------------- tot 108.05 239.25 16.10 363.40 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1056.145 User time (sec): 859.082 System time (sec): 197.063 Elapsed time (sec): 1056.277 Maximum memory used (kb): 941648. Average memory used (kb): N/A Minor page faults: 316524 Major page faults: 0 Voluntary context switches: 23278