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 21:32:31 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 1.68 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 0.328 0.590 0.617- 39 1.62 51 1.65 99 1.65 94 1.68 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 1.58 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 0.216 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.568 0.512 0.695- 92 1.61 95 1.65 100 1.67 94 1.71 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 1.68 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 0.897 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 1.65 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 0.924 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 1.58 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 0.693 0.906 0.519- 28 1.64 26 1.66 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.669 0.580 0.649- 31 1.61 24 1.62 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.416 0.592 0.679- 10 1.68 31 1.71 95 0.570 0.343 0.691- 30 1.61 31 1.65 96 0.540 0.264 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 0.98 10 1.65 100 0.631 0.532 0.761- 115 0.99 31 1.67 101 0.371 0.687 0.792- 117 0.96 116 1.13 102 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 0.767 0.855 0.694- 97 0.97 113 0.150 0.271 0.676- 98 0.98 114 0.127 0.610 0.664- 99 0.98 115 0.729 0.534 0.772- 100 0.99 116 0.469 0.631 0.804- 101 1.13 117 0.342 0.698 0.753- 101 0.96 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 0.302978570 0.087960180 0.608715300 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345104580 0.345322520 0.536271220 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.327868490 0.590017530 0.617302740 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.345983130 0.838896080 0.539122570 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814356720 0.120963540 0.616710000 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.838902430 0.352491540 0.535893590 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.817036020 0.655414340 0.650234970 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.841682810 0.854971370 0.544533560 0.965074420 0.385907850 0.651137340 0.543547240 0.216493960 0.648481210 0.567646420 0.512016100 0.695207920 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.298701130 0.186187100 0.552050090 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.359157170 0.435838730 0.594429540 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198872980 0.407141600 0.513128580 0.267386660 0.070075480 0.356091680 0.152202880 0.068658570 0.637811830 0.014060210 0.144516440 0.335923740 0.897471680 0.228959800 0.658540430 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.378912240 0.687989510 0.564068660 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.377192340 0.944928250 0.591193690 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187026580 0.862804020 0.519409880 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.918335400 0.535083390 0.679426920 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785306880 0.200475880 0.556169070 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924380860 0.426877030 0.585813860 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706180330 0.435003870 0.514374290 0.758857240 0.097326340 0.359627710 0.667748030 0.099048910 0.650615520 0.508313220 0.185781620 0.337721450 0.393807500 0.152298060 0.661766160 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.839815550 0.717180170 0.585146270 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.886890760 0.977601180 0.593678850 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693440540 0.905651830 0.519060360 0.776272950 0.621851440 0.359577360 0.668636730 0.580369280 0.648902820 0.520238550 0.681272050 0.334016810 0.416139890 0.592248470 0.678997410 0.570386950 0.343495250 0.690903000 0.539746070 0.263594540 0.580888660 0.827444360 0.776947110 0.698217040 0.120797880 0.366971240 0.674160590 0.169733850 0.642911280 0.628985960 0.630601270 0.532343620 0.761059370 0.371289140 0.686632880 0.792220400 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 0.614938920 0.224469570 0.558127550 0.082074760 0.011938190 0.619582350 0.766512270 0.855298480 0.694229300 0.150015540 0.270970330 0.676187420 0.127405850 0.610140180 0.664165430 0.729016460 0.534163150 0.772247220 0.468830810 0.631192640 0.804355470 0.341950740 0.697571200 0.753272540 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 0.30297857 0.08796018 0.60871530 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34510458 0.34532252 0.53627122 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.32786849 0.59001753 0.61730274 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34598313 0.83889608 0.53912257 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81435672 0.12096354 0.61671000 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83890243 0.35249154 0.53589359 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81703602 0.65541434 0.65023497 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84168281 0.85497137 0.54453356 0.96507442 0.38590785 0.65113734 0.54354724 0.21649396 0.64848121 0.56764642 0.51201610 0.69520792 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29870113 0.18618710 0.55205009 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35915717 0.43583873 0.59442954 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19887298 0.40714160 0.51312858 0.26738666 0.07007548 0.35609168 0.15220288 0.06865857 0.63781183 0.01406021 0.14451644 0.33592374 0.89747168 0.22895980 0.65854043 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.37891224 0.68798951 0.56406866 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37719234 0.94492825 0.59119369 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18702658 0.86280402 0.51940988 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.91833540 0.53508339 0.67942692 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78530688 0.20047588 0.55616907 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92438086 0.42687703 0.58581386 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70618033 0.43500387 0.51437429 0.75885724 0.09732634 0.35962771 0.66774803 0.09904891 0.65061552 0.50831322 0.18578162 0.33772145 0.39380750 0.15229806 0.66176616 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.83981555 0.71718017 0.58514627 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88689076 0.97760118 0.59367885 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69344054 0.90565183 0.51906036 0.77627295 0.62185144 0.35957736 0.66863673 0.58036928 0.64890282 0.52023855 0.68127205 0.33401681 0.41613989 0.59224847 0.67899741 0.57038695 0.34349525 0.69090300 0.53974607 0.26359454 0.58088866 0.82744436 0.77694711 0.69821704 0.12079788 0.36697124 0.67416059 0.16973385 0.64291128 0.62898596 0.63060127 0.53234362 0.76105937 0.37128914 0.68663288 0.79222040 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 0.61493892 0.22446957 0.55812755 0.08207476 0.01193819 0.61958235 0.76651227 0.85529848 0.69422930 0.15001554 0.27097033 0.67618742 0.12740585 0.61014018 0.66416543 0.72901646 0.53416315 0.77224722 0.46883081 0.63119264 0.80435547 0.34195074 0.69757120 0.75327254 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.95232014 0.85711214 14.26078726 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36280946 3.36493314 12.56359054 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.19485548 5.74931962 14.46197106 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.37137033 8.17447185 12.63039105 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93535247 1.17870744 14.44808453 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17453373 3.43479036 12.55474354 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.96146043 6.38656706 15.23349680 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20162664 8.33111462 12.75715799 9.40399397 3.76040958 15.25463724 5.29649824 2.10958642 15.19241027 5.53132836 4.98924872 16.28710868 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91063940 1.81426668 12.93325285 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.49974239 4.24695205 13.92610505 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93788196 3.96731804 12.02141217 2.60550118 0.68283790 8.34240193 1.48311357 0.66903108 14.94245145 0.13700719 1.40821444 7.86991389 8.74525124 2.23105756 15.42807446 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.69224212 6.70398994 13.21482006 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67548286 9.20768325 13.85029659 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82244684 8.40743847 12.16856846 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.94855400 5.21402378 15.91739647 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65228154 1.95350113 13.02975100 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00746290 4.15962638 13.72425965 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88124711 4.23881691 12.05059627 7.39454778 0.94837900 8.42524291 6.50675048 0.96516427 15.24241221 4.95316668 1.81031556 7.91203006 3.83738630 1.48404103 15.50364583 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.18343146 6.98843307 13.70861957 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64214737 9.52605873 13.90851812 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75710652 8.82496124 12.16038001 7.56425203 6.05951942 8.42406333 6.51541026 5.65530398 15.20228762 5.06937091 6.63853286 7.82523894 4.05500025 5.77105861 15.90733404 5.55803296 3.34712763 16.18625440 5.25945842 2.56854955 13.60887364 8.06288263 7.57082126 16.35760538 1.17709320 3.57588519 15.79401857 1.65394095 6.26473324 14.73568180 6.14478057 5.18732658 17.82985538 3.61796019 6.69077051 18.55988602 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 5.99216162 2.18730332 13.07563364 0.79976273 0.11632954 14.51537703 7.46914084 8.33430208 16.26418189 1.46179943 2.64042161 15.84150250 1.24148337 5.94540116 15.55985516 7.10376967 5.20505667 18.09196075 4.56843744 6.15054307 18.84418256 3.33207743 6.79735700 17.64742802 -------------------------------------------------------------------------------------------------------- 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 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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 1348 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) : 0.4226240E+04 (-0.2385725E+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 = 45875.61652802 -Hartree energ DENC = -75990.58195914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32375720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02689940 eigenvalues EBANDS = -1931.15135380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.23998929 eV energy without entropy = 4226.26688869 energy(sigma->0) = 4226.24895575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4655589E+04 (-0.4555038E+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 = 45875.61652802 -Hartree energ DENC = -75990.58195914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32375720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01259817 eigenvalues EBANDS = -6586.77962281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.34878216 eV energy without entropy = -429.36138033 energy(sigma->0) = -429.35298155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129902E+03 (-0.5107624E+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 = 45875.61652802 -Hartree energ DENC = -75990.58195914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32375720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159794 eigenvalues EBANDS = -7099.76881718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.33897675 eV energy without entropy = -942.35057469 energy(sigma->0) = -942.34284273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1227486E+02 (-0.1222913E+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 = 45875.61652802 -Hartree energ DENC = -75990.58195914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32375720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -7112.04367486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.61383655 eV energy without entropy = -954.62543238 energy(sigma->0) = -954.61770182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4040251E+00 (-0.4034715E+00) number of electron 559.9999765 magnetization augmentation part 51.8781773 magnetization Broyden mixing: rms(total) = 0.81190E+01 rms(broyden)= 0.81133E+01 rms(prec ) = 0.84312E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -75990.58195914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.32375720 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -7112.44769996 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.01786164 eV energy without entropy = -955.02945747 energy(sigma->0) = -955.02172692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081246E+03 (-0.4717610E+02) number of electron 559.9999809 magnetization augmentation part 42.2200117 magnetization Broyden mixing: rms(total) = 0.37593E+01 rms(broyden)= 0.37570E+01 rms(prec ) = 0.37920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77296.66004773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.24810017 PAW double counting = 45870.19689316 -45473.55929042 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5758.46422013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89327013 eV energy without entropy = -846.90486594 energy(sigma->0) = -846.89713540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.4601820E+00 (-0.1434529E+01) number of electron 559.9999811 magnetization augmentation part 41.5480543 magnetization Broyden mixing: rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.14900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.2781 1.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77503.06015224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.23273016 PAW double counting = 65425.61785882 -65028.63285200 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5562.93596772 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43308813 eV energy without entropy = -846.44468398 energy(sigma->0) = -846.43695341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3305787E+00 (-0.9580198E-01) number of electron 559.9999810 magnetization augmentation part 41.7610667 magnetization Broyden mixing: rms(total) = 0.59340E+00 rms(broyden)= 0.59338E+00 rms(prec ) = 0.61070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5589 1.0863 1.0863 2.5043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77600.54217962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.19022559 PAW double counting = 75457.04739210 -75060.11845535 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5469.02478701 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10250944 eV energy without entropy = -846.11410528 energy(sigma->0) = -846.10637472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4081219E-01 (-0.4182801E-01) number of electron 559.9999810 magnetization augmentation part 41.6852023 magnetization Broyden mixing: rms(total) = 0.86566E-01 rms(broyden)= 0.86523E-01 rms(prec ) = 0.97059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 2.5221 1.3721 1.0326 1.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77725.41945905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.08625662 PAW double counting = 83292.98758269 -82896.63921453 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5349.42215784 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06169724 eV energy without entropy = -846.07329309 energy(sigma->0) = -846.06556253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6158128E-02 (-0.6609275E-02) number of electron 559.9999810 magnetization augmentation part 41.6456269 magnetization Broyden mixing: rms(total) = 0.59538E-01 rms(broyden)= 0.59511E-01 rms(prec ) = 0.67949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 2.5558 1.6572 1.0228 1.0228 0.6832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77747.85128196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.60314001 PAW double counting = 82858.96043389 -82462.57658839 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5327.54885378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06785537 eV energy without entropy = -846.07945122 energy(sigma->0) = -846.07172065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.4217765E-03 (-0.6561157E-03) number of electron 559.9999810 magnetization augmentation part 41.6573566 magnetization Broyden mixing: rms(total) = 0.32313E-01 rms(broyden)= 0.32310E-01 rms(prec ) = 0.41485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 2.5089 2.3055 1.0252 1.0252 1.0102 1.0102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77759.73914311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.72680311 PAW double counting = 82628.16049898 -82231.69392446 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5315.86696297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06743359 eV energy without entropy = -846.07902944 energy(sigma->0) = -846.07129888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.9727998E-03 (-0.6908843E-03) number of electron 559.9999810 magnetization augmentation part 41.6584250 magnetization Broyden mixing: rms(total) = 0.11422E-01 rms(broyden)= 0.11411E-01 rms(prec ) = 0.20702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 2.9794 2.5164 1.1507 1.1507 0.8969 0.9452 0.9452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77777.34802249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86919112 PAW double counting = 82301.16020512 -81904.62448566 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.47058935 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06840639 eV energy without entropy = -846.08000224 energy(sigma->0) = -846.07227168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.3109366E-02 (-0.4303373E-03) number of electron 559.9999810 magnetization augmentation part 41.6627712 magnetization Broyden mixing: rms(total) = 0.13017E-01 rms(broyden)= 0.13011E-01 rms(prec ) = 0.17264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 3.1193 2.5410 1.1664 1.1664 1.1561 1.1561 0.8753 0.8753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77790.36923020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94529266 PAW double counting = 82214.66830268 -81818.08942122 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.57175454 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07151576 eV energy without entropy = -846.08311161 energy(sigma->0) = -846.07538104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3927975E-02 (-0.2602451E-03) number of electron 559.9999810 magnetization augmentation part 41.6613893 magnetization Broyden mixing: rms(total) = 0.88132E-02 rms(broyden)= 0.88049E-02 rms(prec ) = 0.11780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6418 3.6289 2.4198 2.4198 1.1757 1.1757 0.8856 1.0155 1.0277 1.0277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77798.08152235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.97299799 PAW double counting = 82268.34952942 -81871.77386875 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.88787492 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07544374 eV energy without entropy = -846.08703959 energy(sigma->0) = -846.07930902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.5130685E-02 (-0.1439621E-03) number of electron 559.9999810 magnetization augmentation part 41.6599172 magnetization Broyden mixing: rms(total) = 0.42715E-02 rms(broyden)= 0.42654E-02 rms(prec ) = 0.56178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7348 4.9535 2.7887 2.4732 1.0818 1.0818 1.1044 1.1044 0.8741 0.9433 0.9433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77807.69195832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00674787 PAW double counting = 82366.26611266 -81969.69679175 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5268.30997974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08057442 eV energy without entropy = -846.09217027 energy(sigma->0) = -846.08443970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1759902E-02 (-0.3717530E-04) number of electron 559.9999810 magnetization augmentation part 41.6586936 magnetization Broyden mixing: rms(total) = 0.35988E-02 rms(broyden)= 0.35976E-02 rms(prec ) = 0.42308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6957 5.3010 2.8074 2.4613 0.9985 0.9985 1.0127 1.0127 1.1552 1.1552 0.8233 0.9272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77811.01759196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00951066 PAW double counting = 82369.33100576 -81972.76551217 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5264.98504148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08233432 eV energy without entropy = -846.09393017 energy(sigma->0) = -846.08619961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.8377388E-03 (-0.1744759E-04) number of electron 559.9999810 magnetization augmentation part 41.6589582 magnetization Broyden mixing: rms(total) = 0.24326E-02 rms(broyden)= 0.24312E-02 rms(prec ) = 0.29268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7310 5.6969 2.8060 2.4526 1.4095 1.4095 1.1497 1.0537 1.0537 0.9102 0.9102 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77811.84522526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00555389 PAW double counting = 82356.93187476 -81960.36632540 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5264.15434492 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08317206 eV energy without entropy = -846.09476791 energy(sigma->0) = -846.08703735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.7642912E-03 (-0.2746689E-05) number of electron 559.9999810 magnetization augmentation part 41.6591842 magnetization Broyden mixing: rms(total) = 0.13208E-02 rms(broyden)= 0.13205E-02 rms(prec ) = 0.17004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8617 6.8798 3.2453 2.5231 2.4169 1.1691 1.1691 0.8545 1.0439 1.0439 0.9878 0.9878 0.9407 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77812.58607071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00233172 PAW double counting = 82347.30174368 -81950.73690308 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5263.41033283 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08393635 eV energy without entropy = -846.09553220 energy(sigma->0) = -846.08780164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.5448447E-03 (-0.3687454E-05) number of electron 559.9999810 magnetization augmentation part 41.6594491 magnetization Broyden mixing: rms(total) = 0.77901E-03 rms(broyden)= 0.77846E-03 rms(prec ) = 0.92722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8676 7.1678 3.3535 2.6158 2.4680 1.3201 1.3201 0.9654 0.9654 0.8726 0.8726 1.0308 1.0308 1.0820 1.0820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77813.28010826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99951172 PAW double counting = 82341.50828768 -81944.94426013 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5262.71320706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08448120 eV energy without entropy = -846.09607705 energy(sigma->0) = -846.08834648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2787 total energy-change (2. order) :-0.1096949E-03 (-0.4156026E-05) number of electron 559.9999810 magnetization augmentation part 41.6592506 magnetization Broyden mixing: rms(total) = 0.78465E-03 rms(broyden)= 0.78329E-03 rms(prec ) = 0.85764E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8124 7.3371 3.4673 2.7507 2.4664 1.2071 1.2071 0.9721 0.9721 1.1220 1.1220 0.8904 0.8857 0.8857 0.9505 0.9505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77813.41377415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00233528 PAW double counting = 82341.92481480 -81945.36022672 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5262.58303496 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08459089 eV energy without entropy = -846.09618674 energy(sigma->0) = -846.08845618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2611217E-04 (-0.5005403E-06) number of electron 559.9999810 magnetization augmentation part 41.6594001 magnetization Broyden mixing: rms(total) = 0.59083E-03 rms(broyden)= 0.59078E-03 rms(prec ) = 0.64119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7878 7.3243 3.5655 2.7737 2.4382 1.3954 1.3954 1.1978 1.0453 1.0453 0.9383 0.9383 0.8536 0.9626 0.9626 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77813.44035282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00167358 PAW double counting = 82341.48139539 -81944.91607657 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5262.55655145 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08461700 eV energy without entropy = -846.09621286 energy(sigma->0) = -846.08848229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1865200E-04 (-0.1831936E-06) number of electron 559.9999810 magnetization augmentation part 41.6593903 magnetization Broyden mixing: rms(total) = 0.33607E-03 rms(broyden)= 0.33600E-03 rms(prec ) = 0.37683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8963 7.8894 4.5599 2.9046 2.4846 2.0740 1.3189 1.3189 0.9905 0.9905 0.9554 0.9554 1.0549 1.0029 1.0029 0.9320 0.9013 0.9013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77813.46477399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00247149 PAW double counting = 82342.83498595 -81946.26940740 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5262.53320657 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08463566 eV energy without entropy = -846.09623151 energy(sigma->0) = -846.08850094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1513732E-04 (-0.2389963E-06) number of electron 559.9999810 magnetization augmentation part 41.6593820 magnetization Broyden mixing: rms(total) = 0.12003E-03 rms(broyden)= 0.11975E-03 rms(prec ) = 0.14294E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8718 7.9865 4.7132 2.9005 2.5030 2.2241 1.2755 1.2755 1.0095 1.0095 0.9634 0.9634 1.1169 1.0557 1.0557 0.9862 0.9009 0.9009 0.8522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77813.53640632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00299713 PAW double counting = 82343.33865498 -81946.77266105 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5262.46253039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08465079 eV energy without entropy = -846.09624664 energy(sigma->0) = -846.08851608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2143177E-05 (-0.7157093E-07) number of electron 559.9999810 magnetization augmentation part 41.6593820 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45875.61652802 -Hartree energ DENC = -77813.55625555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00322543 PAW double counting = 82343.72310851 -81947.15717605 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5262.44285013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08465294 eV energy without entropy = -846.09624879 energy(sigma->0) = -846.08851822 -------------------------------------------------------------------------------------------------------- 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 -90.2888 2 -90.2916 3 -90.2282 4 -89.9572 5 -90.0397 6 -90.2189 7 -90.3930 8 -90.1680 9 -90.2340 10 -90.2752 11 -89.9287 12 -90.4078 13 -90.2060 14 -90.3188 15 -90.4435 16 -90.2721 17 -91.1517 18 -89.9735 19 -90.3795 20 -90.1902 21 -90.4480 22 -90.2309 23 -90.1649 24 -90.6193 25 -89.9515 26 -90.5649 27 -90.1840 28 -91.1984 29 -90.7499 30 -90.5964 31 -90.7475 32 -75.4457 33 -76.2857 34 -76.1461 35 -75.9966 36 -76.4612 37 -76.1016 38 -76.1387 39 -75.9501 40 -76.0626 41 -76.2174 42 -76.0701 43 -75.7068 44 -76.1829 45 -76.2821 46 -76.1829 47 -76.6998 48 -75.4757 49 -75.9549 50 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0.333294 1.10768 8.70983 3.42919 -0.003584 -0.005001 -0.030674 0.86185 8.51466 10.85531 0.307529 -0.151385 -0.085760 3.50580 8.47334 5.34819 -0.025431 -0.026570 -0.075762 3.37137 8.17447 12.63039 -0.021366 0.141034 -0.074795 6.08976 1.66641 9.05526 0.030530 -0.046778 -0.218374 8.47391 0.94253 7.21552 0.078563 -0.033638 -0.099775 7.93535 1.17871 14.44808 -0.004501 0.040989 0.078059 5.81565 3.57445 3.47499 0.049910 -0.010580 -0.002130 5.84833 4.11701 10.79491 -0.284413 0.845880 -0.196550 8.25403 3.36542 5.37144 0.012287 0.059987 -0.078682 8.17453 3.43479 12.55474 0.029449 -0.024642 -0.022099 6.16166 6.59339 9.01815 -0.056152 -0.080317 0.111790 8.53625 5.87040 7.14229 0.063617 0.022300 0.030301 7.96146 6.38657 15.23350 0.194472 0.003358 0.108219 5.88685 8.45173 3.45303 0.040638 0.003910 0.009914 5.75108 8.99104 10.84739 0.345792 -0.652238 0.561593 8.35242 8.26439 5.29994 0.009793 0.011632 -0.101358 8.20163 8.33111 12.75716 0.049854 0.025134 -0.012685 9.40399 3.76041 15.25464 -0.074374 0.008951 0.009875 5.29650 2.10959 15.19241 0.028826 -0.274410 -0.109215 5.53133 4.98925 16.28711 -0.614324 0.405274 0.738413 0.69799 0.14651 2.41642 -0.012952 -0.015954 0.017708 0.79461 0.27824 10.26788 -0.117074 0.006358 -0.067995 2.93808 2.34424 6.28344 0.006344 0.010158 0.029812 2.91064 1.81427 12.93325 0.018663 0.015560 -0.046947 1.50512 2.61629 2.51596 0.003143 0.037314 0.007978 1.52236 2.69321 9.71735 -0.025950 -0.171178 -0.077803 4.07524 4.76882 6.27120 0.020763 -0.072476 -0.012783 3.49974 4.24695 13.92611 0.006323 0.234801 0.259540 4.53334 3.00847 4.30796 0.035687 -0.020739 0.005065 4.37021 3.65170 11.25589 -0.520045 -0.689356 1.221393 2.17067 4.24195 4.54961 -0.041241 0.020872 0.013868 1.93788 3.96732 12.02141 0.060614 0.006554 0.049510 2.60550 0.68284 8.34240 0.030049 -0.005470 -0.021826 1.48311 0.66903 14.94245 0.016682 0.018483 -0.007822 0.13701 1.40821 7.86991 -0.041161 0.026174 -0.032773 8.74525 2.23106 15.42807 -0.017786 0.021312 -0.017778 0.49536 5.06854 2.56549 -0.006537 -0.015800 0.019540 0.69133 5.13438 10.09884 -0.291585 0.182984 -0.494383 3.00486 7.23003 6.27931 -0.013408 0.052431 -0.012478 3.69224 6.70399 13.21482 0.024759 -0.260312 0.337964 1.61609 7.42942 2.49391 0.005308 0.002196 0.018902 1.40408 7.58213 9.65039 -0.032173 0.130386 0.038407 4.11017 9.66701 6.28089 0.020089 -0.027846 0.018897 3.67548 9.20768 13.85030 0.023728 -0.048839 -0.031641 4.64460 7.88531 4.34328 0.015850 0.003294 0.026953 4.28641 8.47814 11.32577 0.167685 0.009372 -0.070013 2.27596 9.10900 4.49739 -0.015885 0.024274 0.029374 1.82245 8.40744 12.16857 0.069829 -0.018488 0.049897 2.70045 5.62431 8.39224 0.068930 0.020771 -0.075413 0.28041 6.25708 7.65577 -0.017031 0.064383 -0.085425 8.94855 5.21402 15.91740 0.034089 -0.045125 0.074062 5.43753 9.62382 2.44379 0.010354 -0.011527 0.009717 5.60880 0.78033 10.33861 0.071704 -0.051920 0.249197 7.96584 1.89758 6.00423 -0.027456 0.026876 0.034817 7.65228 1.95350 13.02975 0.010743 0.020360 -0.037426 6.33914 2.30596 2.53196 -0.011622 0.023805 0.003670 6.42018 3.16217 9.60558 0.084719 -0.054331 0.193833 8.56655 4.33340 6.63840 -0.012649 -0.090074 -0.037399 9.00746 4.15963 13.72426 0.013544 0.013551 -0.053345 9.50238 3.20729 4.35038 0.052811 -0.031620 -0.002487 9.22310 3.17975 11.40751 1.066128 -0.330420 -1.728343 6.98005 3.94776 4.55312 -0.046701 0.012840 0.008434 6.88125 4.23882 12.05060 0.021092 0.012049 0.003442 7.39455 0.94838 8.42524 -0.092607 0.024398 0.079014 6.50675 0.96516 15.24241 0.053418 -0.080907 -0.041982 4.95317 1.81032 7.91203 0.075592 0.015817 0.087604 3.83739 1.48404 15.50365 -0.194534 -0.132783 -0.057540 5.40081 4.76328 2.47208 -0.008104 -0.000263 -0.014161 5.72889 5.64051 10.25825 -0.186614 0.058132 -0.330693 8.05086 6.77733 5.88571 -0.034432 0.042610 0.001493 8.18343 6.98843 13.70862 0.065545 0.071301 -0.133568 6.37924 7.16884 2.51406 0.011173 0.015134 0.009584 6.31915 8.09314 9.62248 -0.012459 0.122022 -0.052879 8.66875 9.20291 6.59193 0.010062 -0.026504 0.015474 8.64215 9.52606 13.90852 0.008135 -0.025024 -0.026053 9.59971 8.13111 4.27945 0.064250 -0.027500 0.015393 9.12757 8.07245 11.38136 -0.750101 0.399035 1.688608 7.08244 8.86113 4.48485 -0.055250 0.037662 -0.005187 6.75711 8.82496 12.16038 0.008970 -0.005952 0.002041 7.56425 6.05952 8.42406 -0.021546 -0.007433 -0.006162 6.51541 5.65530 15.20229 0.101246 0.105516 -0.752517 5.06937 6.63853 7.82524 0.008919 0.020190 -0.047990 4.05500 5.77106 15.90733 0.995471 -0.827938 0.091133 5.55803 3.34713 16.18625 -0.150199 0.388451 -0.137296 5.25946 2.56855 13.60887 -0.010248 0.018654 -0.173896 8.06288 7.57082 16.35761 0.010815 0.023139 -0.000480 1.17709 3.57589 15.79402 0.094171 -0.015337 0.005188 1.65394 6.26473 14.73568 0.573461 -0.140434 0.157151 6.14478 5.18733 17.82986 -0.237967 0.449836 0.030779 3.61796 6.69077 18.55989 2.684342 -1.326775 3.321122 1.00570 1.09031 2.51267 0.002893 -0.017121 -0.012723 1.94674 2.90037 1.69924 0.007008 -0.016184 -0.003643 0.93543 5.96285 2.56643 0.009810 0.010793 -0.010439 2.04724 7.67811 1.65985 -0.000561 -0.015757 0.003973 5.77267 0.81621 2.53088 0.002702 -0.015957 -0.027037 6.71537 2.57148 1.67677 0.000448 -0.013000 0.004620 5.77530 5.68547 2.53725 0.013217 0.017859 -0.009252 6.76885 7.42156 1.66092 0.004457 -0.018636 0.007079 5.99216 2.18730 13.07563 0.025299 -0.003996 -0.033806 0.79976 0.11633 14.51538 -0.009649 -0.003133 0.000236 7.46914 8.33430 16.26418 0.007376 0.012704 0.025789 1.46180 2.64042 15.84150 0.014278 -0.003619 0.008928 1.24148 5.94540 15.55986 -0.011053 0.024299 0.034784 7.10377 5.20506 18.09196 -1.127215 0.036472 -0.731946 4.56844 6.15054 18.84418 -3.723452 2.079970 -2.422448 3.33208 6.79736 17.64743 1.057374 -0.675099 -0.653245 ----------------------------------------------------------------------------------- total drift: 0.098552 0.099039 0.024813 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0846529371 eV energy without entropy= -846.0962487879 energy(sigma->0) = -846.08851822 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 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 0.620 0.947 0.469 2.036 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 0.987 0.518 2.128 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 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.437 1.936 29 0.624 0.960 0.478 2.061 30 0.630 0.986 0.502 2.118 31 0.611 0.925 0.456 1.992 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 2.987 0.006 4.228 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 4.235 56 1.235 2.991 0.006 4.231 57 1.232 2.999 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 2.953 0.006 4.199 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 2.992 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 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.240 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.971 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 1.229 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 1.238 3.003 0.006 4.247 93 1.231 3.007 0.005 4.242 94 1.238 2.930 0.005 4.174 95 1.235 2.989 0.005 4.229 96 1.244 2.987 0.010 4.241 97 1.244 2.955 0.011 4.210 98 1.245 2.960 0.011 4.215 99 1.246 2.949 0.011 4.205 100 1.230 2.954 0.008 4.192 101 1.237 2.897 0.010 4.144 102 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 0.157 115 0.143 0.005 0.000 0.148 116 0.116 0.003 0.000 0.119 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.06 239.21 16.08 363.35 total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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): 1067.015 User time (sec): 872.667 System time (sec): 194.348 Elapsed time (sec): 1068.117 Maximum memory used (kb): 944276. Average memory used (kb): N/A Minor page faults: 317257 Major page faults: 0 Voluntary context switches: 23172