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 23:12:46 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 1.63 45 1.63 35 1.64 78 1.64 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- 43 1.64 39 1.64 35 1.65 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 0.329 0.590 0.618- 39 1.62 99 1.64 51 1.64 94 1.69 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- 57 1.62 55 1.63 51 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 0.818 0.656 0.650- 92 1.62 97 1.63 82 1.66 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 1.64 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 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.66 31 0.565 0.513 0.696- 94 1.63 92 1.65 95 1.66 100 1.69 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 1.65 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 0.595- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.59 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 0.687 0.564- 14 1.63 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- 14 1.63 3 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- 14 1.63 12 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 0.919 0.535 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.201 0.556- 21 1.64 17 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 1.57 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 1.66 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.152 0.662- 30 1.62 3 1.64 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 1.64 24 1.66 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 0.581 0.648- 24 1.62 31 1.65 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.421 0.589 0.679- 31 1.63 10 1.69 95 0.570 0.344 0.691- 30 1.62 31 1.66 96 0.540 0.264 0.581- 110 0.98 30 1.65 97 0.828 0.777 0.698- 112 0.97 24 1.63 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.171 0.643 0.629- 114 0.98 10 1.64 100 0.632 0.531 0.762- 115 0.99 31 1.69 101 0.379 0.682 0.794- 116 0.94 117 1.00 102 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 0.225 0.558- 96 0.98 111 0.082 0.012 0.620- 45 0.98 112 0.767 0.856 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 0.730 0.533 0.771- 100 0.99 116 0.461 0.635 0.801- 101 0.94 117 0.350 0.693 0.753- 101 1.00 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 0.302818420 0.088020790 0.608797950 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.344946040 0.345078700 0.536048900 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.329181840 0.590063790 0.617887380 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.345770810 0.839285530 0.539041940 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814307030 0.121089950 0.616776130 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.838809400 0.352459020 0.535854920 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.817808040 0.655647630 0.650402390 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.841657580 0.855103580 0.544511080 0.964960780 0.385994020 0.651088890 0.543509990 0.215381450 0.648398120 0.564554440 0.513433950 0.695637370 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.299034570 0.186235230 0.552005980 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.358967420 0.436472830 0.594696740 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198803800 0.407121740 0.513218890 0.267386660 0.070075480 0.356091680 0.152157450 0.068932030 0.637784090 0.014060210 0.144516440 0.335923740 0.897331560 0.229143350 0.658508220 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.378833830 0.687282950 0.564356820 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.377105200 0.944761260 0.591181120 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187014110 0.862917700 0.519477160 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.918969310 0.535184280 0.679533570 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785234370 0.200521900 0.556116420 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924112100 0.427012860 0.585750480 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706076030 0.435114400 0.514391610 0.758857240 0.097326340 0.359627710 0.667948770 0.098678490 0.650602130 0.508313220 0.185781620 0.337721450 0.393246800 0.151737700 0.661759830 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.839572470 0.717482360 0.585005600 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.886866890 0.977590070 0.593647890 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693299940 0.905728340 0.519077880 0.776272950 0.621851440 0.359577360 0.669361270 0.580522100 0.648037100 0.520238550 0.681272050 0.334016810 0.420508160 0.589485920 0.679423300 0.569675000 0.343615850 0.690917830 0.539865970 0.264098310 0.580848260 0.827606340 0.777198170 0.698268500 0.121058750 0.366866450 0.674102820 0.171283350 0.642751140 0.628997530 0.631843260 0.531417430 0.761821520 0.378782820 0.682276200 0.794081940 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 0.615032310 0.224701310 0.558220920 0.082030570 0.012127720 0.619546300 0.766644370 0.855501880 0.694305640 0.149952820 0.270836410 0.676092350 0.126770850 0.610422670 0.663930900 0.730455570 0.533420360 0.771301820 0.461227300 0.634546400 0.800960020 0.349916940 0.693415570 0.753389340 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 0.30281842 0.08802079 0.60879795 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34494604 0.34507870 0.53604890 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.32918184 0.59006379 0.61788738 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34577081 0.83928553 0.53904194 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81430703 0.12108995 0.61677613 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83880940 0.35245902 0.53585492 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81780804 0.65564763 0.65040239 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84165758 0.85510358 0.54451108 0.96496078 0.38599402 0.65108889 0.54350999 0.21538145 0.64839812 0.56455444 0.51343395 0.69563737 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29903457 0.18623523 0.55200598 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35896742 0.43647283 0.59469674 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19880380 0.40712174 0.51321889 0.26738666 0.07007548 0.35609168 0.15215745 0.06893203 0.63778409 0.01406021 0.14451644 0.33592374 0.89733156 0.22914335 0.65850822 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.37883383 0.68728295 0.56435682 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37710520 0.94476126 0.59118112 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18701411 0.86291770 0.51947716 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.91896931 0.53518428 0.67953357 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78523437 0.20052190 0.55611642 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92411210 0.42701286 0.58575048 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70607603 0.43511440 0.51439161 0.75885724 0.09732634 0.35962771 0.66794877 0.09867849 0.65060213 0.50831322 0.18578162 0.33772145 0.39324680 0.15173770 0.66175983 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.83957247 0.71748236 0.58500560 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88686689 0.97759007 0.59364789 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69329994 0.90572834 0.51907788 0.77627295 0.62185144 0.35957736 0.66936127 0.58052210 0.64803710 0.52023855 0.68127205 0.33401681 0.42050816 0.58948592 0.67942330 0.56967500 0.34361585 0.69091783 0.53986597 0.26409831 0.58084826 0.82760634 0.77719817 0.69826850 0.12105875 0.36686645 0.67410282 0.17128335 0.64275114 0.62899753 0.63184326 0.53141743 0.76182152 0.37878282 0.68227620 0.79408194 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 0.61503231 0.22470131 0.55822092 0.08203057 0.01212772 0.61954630 0.76664437 0.85550188 0.69430564 0.14995282 0.27083641 0.67609235 0.12677085 0.61042267 0.66393090 0.73045557 0.53342036 0.77130182 0.46122730 0.63454640 0.80096002 0.34991694 0.69341557 0.75338934 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.95075959 0.85770274 14.26272356 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36126460 3.36255728 12.55838209 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.20765319 5.74977039 14.47566781 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.36930142 8.17826678 12.62850208 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93486828 1.17993922 14.44963381 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17362721 3.43447348 12.55383759 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.96898324 6.38884031 15.23741906 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20138079 8.33240292 12.75663134 9.40288663 3.76124925 15.25350217 5.29613527 2.09874577 15.19046367 5.50119912 5.00306471 16.29716970 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91388854 1.81473568 12.93221946 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.49789341 4.25313093 13.93236492 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93720784 3.96712451 12.02352792 2.60550118 0.68283790 8.34240193 1.48267088 0.67169576 14.94180157 0.13700719 1.40821444 7.86991389 8.74388587 2.23284613 15.42731986 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.69147807 6.69710500 13.22157098 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67463374 9.20605604 13.85000210 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82232533 8.40854620 12.17014467 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.95473103 5.21500688 15.91989503 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65157498 1.95394956 13.02851753 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00484402 4.16094995 13.72277481 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88023078 4.23989395 12.05100203 7.39454778 0.94837900 8.42524291 6.50870656 0.96155478 15.24209851 4.95316668 1.81031556 7.91203006 3.83192266 1.47858070 15.50349753 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.18106281 6.99137771 13.70532400 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64191477 9.52595047 13.90779280 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75573647 8.82570678 12.16079047 7.56425203 6.05951942 8.42406333 6.52247041 5.65679311 15.18200581 5.06937091 6.63853286 7.82523894 4.09756607 5.74413944 15.91731166 5.55109550 3.34830280 16.18660183 5.26062677 2.57345844 13.60792716 8.06446101 7.57326767 16.35881097 1.17963520 3.57486409 15.79266515 1.66903977 6.26317279 14.73595285 6.15688292 5.17830149 17.84771079 3.69098101 6.64831762 18.60349758 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 5.99307164 2.18956147 13.07782108 0.79933212 0.11817638 14.51453246 7.47042807 8.33628408 16.26597036 1.46118826 2.63911665 15.83927523 1.23529573 5.94815383 15.55436067 7.11779282 5.19781868 18.06981222 4.49434640 6.18322318 18.76463504 3.40970264 6.75686321 17.65016437 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 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) : 0.4228439E+04 (-0.2386115E+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 = 45855.43845457 -Hartree energ DENC = -75965.37164780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57679222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02073852 eigenvalues EBANDS = -1934.24388275 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.43889413 eV energy without entropy = 4228.45963265 energy(sigma->0) = 4228.44580697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4660214E+04 (-0.4560242E+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 = 45855.43845457 -Hartree energ DENC = -75965.37164780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57679222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01262484 eigenvalues EBANDS = -6594.49160153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.77546129 eV energy without entropy = -431.78808613 energy(sigma->0) = -431.77966957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5113368E+03 (-0.5091482E+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 = 45855.43845457 -Hartree energ DENC = -75965.37164780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57679222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01726720 eigenvalues EBANDS = -7105.83304954 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.11226695 eV energy without entropy = -943.12953415 energy(sigma->0) = -943.11802268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1216780E+02 (-0.1212281E+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 = 45855.43845457 -Hartree energ DENC = -75965.37164780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57679222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01705028 eigenvalues EBANDS = -7118.00063339 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.28006772 eV energy without entropy = -955.29711800 energy(sigma->0) = -955.28575115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4002033E+00 (-0.3996742E+00) number of electron 559.9999568 magnetization augmentation part 51.9013189 magnetization Broyden mixing: rms(total) = 0.81189E+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 = 45855.43845457 -Hartree energ DENC = -75965.37164780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57679222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01691746 eigenvalues EBANDS = -7118.40070385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.68027100 eV energy without entropy = -955.69718845 energy(sigma->0) = -955.68591015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082394E+03 (-0.4718936E+02) number of electron 559.9999642 magnetization augmentation part 42.2475660 magnetization Broyden mixing: rms(total) = 0.37590E+01 rms(broyden)= 0.37567E+01 rms(prec ) = 0.37918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 1.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77271.68315731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.57034992 PAW double counting = 45863.70820280 -45467.08793082 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5764.11553975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.44085375 eV energy without entropy = -847.45244960 energy(sigma->0) = -847.44471903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4670946E+00 (-0.1441333E+01) number of electron 559.9999646 magnetization augmentation part 41.5717523 magnetization Broyden mixing: rms(total) = 0.14612E+01 rms(broyden)= 0.14610E+01 rms(prec ) = 0.14892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 1.2774 1.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77478.69822237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.64932593 PAW double counting = 65429.29066239 -65032.33785818 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5568.04488835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97375918 eV energy without entropy = -846.98535502 energy(sigma->0) = -846.97762446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3277886E+00 (-0.9621017E-01) number of electron 559.9999644 magnetization augmentation part 41.7825713 magnetization Broyden mixing: rms(total) = 0.59466E+00 rms(broyden)= 0.59465E+00 rms(prec ) = 0.61186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 1.0858 1.0858 2.5005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77575.53897013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.60945793 PAW double counting = 75417.74332585 -75020.85398757 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5474.77301807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64597059 eV energy without entropy = -846.65756643 energy(sigma->0) = -846.64983587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3953340E-01 (-0.4119758E-01) number of electron 559.9999645 magnetization augmentation part 41.7084239 magnetization Broyden mixing: rms(total) = 0.85725E-01 rms(broyden)= 0.85682E-01 rms(prec ) = 0.95965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 2.5216 1.0356 1.0356 1.3944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77699.64997748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.50770845 PAW double counting = 83241.30301063 -82844.98745146 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5355.94694874 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60643719 eV energy without entropy = -846.61803303 energy(sigma->0) = -846.61030247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6787757E-02 (-0.6782989E-02) number of electron 559.9999645 magnetization augmentation part 41.6667609 magnetization Broyden mixing: rms(total) = 0.58811E-01 rms(broyden)= 0.58783E-01 rms(prec ) = 0.66847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 2.5574 1.6548 1.0227 1.0227 0.6785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77722.64518470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05521269 PAW double counting = 82814.98851659 -82418.63910987 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5333.53988106 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61322494 eV energy without entropy = -846.62482079 energy(sigma->0) = -846.61709022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.9774310E-05 (-0.6352514E-03) number of electron 559.9999645 magnetization augmentation part 41.6796768 magnetization Broyden mixing: rms(total) = 0.32764E-01 rms(broyden)= 0.32761E-01 rms(prec ) = 0.41433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 2.5055 2.2645 1.0288 1.0288 1.0177 1.0177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77733.71510088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16679036 PAW double counting = 82600.68364170 -82204.25317025 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5322.66259750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61321517 eV energy without entropy = -846.62481101 energy(sigma->0) = -846.61708045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1360979E-02 (-0.6695870E-03) number of electron 559.9999645 magnetization augmentation part 41.6802046 magnetization Broyden mixing: rms(total) = 0.11410E-01 rms(broyden)= 0.11398E-01 rms(prec ) = 0.20373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 2.9486 2.5179 1.1463 1.1463 0.9098 0.9282 0.9282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77750.71765870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30805767 PAW double counting = 82275.61673587 -81879.12030164 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5305.86863076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61457615 eV energy without entropy = -846.62617199 energy(sigma->0) = -846.61844143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.3024321E-02 (-0.4045811E-03) number of electron 559.9999645 magnetization augmentation part 41.6851812 magnetization Broyden mixing: rms(total) = 0.13059E-01 rms(broyden)= 0.13054E-01 rms(prec ) = 0.17207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 3.0997 2.5420 1.1425 1.1425 1.1460 1.1460 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77763.22246101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38040416 PAW double counting = 82181.96443791 -81785.42234837 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5293.48485457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61760047 eV energy without entropy = -846.62919631 energy(sigma->0) = -846.62146575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3601236E-02 (-0.2519952E-03) number of electron 559.9999645 magnetization augmentation part 41.6840453 magnetization Broyden mixing: rms(total) = 0.90455E-02 rms(broyden)= 0.90376E-02 rms(prec ) = 0.11983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6029 3.5035 2.4274 2.2530 1.1327 1.1327 0.9079 1.0368 1.0163 1.0163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77770.55591251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40848550 PAW double counting = 82229.23261176 -81832.69132310 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5286.18228477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62120170 eV energy without entropy = -846.63279755 energy(sigma->0) = -846.62506699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4676679E-02 (-0.1172756E-03) number of electron 559.9999645 magnetization augmentation part 41.6825850 magnetization Broyden mixing: rms(total) = 0.36184E-02 rms(broyden)= 0.36124E-02 rms(prec ) = 0.53410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7124 4.7916 2.7820 2.4827 1.0721 1.0721 1.0923 1.0923 0.8849 0.9269 0.9269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77779.55377806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44332519 PAW double counting = 82325.08398731 -81928.54804619 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.21858805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62587838 eV energy without entropy = -846.63747423 energy(sigma->0) = -846.62974367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2062737E-02 (-0.4177204E-04) number of electron 559.9999645 magnetization augmentation part 41.6812270 magnetization Broyden mixing: rms(total) = 0.35780E-02 rms(broyden)= 0.35766E-02 rms(prec ) = 0.42315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7053 5.2936 2.8165 2.4671 1.0130 1.0130 1.0217 1.0217 1.1502 1.1502 0.8547 0.9570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77783.62665837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44898436 PAW double counting = 82338.62461716 -81942.09328993 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5273.14881576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62794112 eV energy without entropy = -846.63953697 energy(sigma->0) = -846.63180640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.9658841E-03 (-0.1712800E-04) number of electron 559.9999645 magnetization augmentation part 41.6813788 magnetization Broyden mixing: rms(total) = 0.23488E-02 rms(broyden)= 0.23474E-02 rms(prec ) = 0.28281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7309 5.6426 2.8173 2.4576 1.3523 1.3523 1.2911 1.0475 1.0475 0.8937 0.8937 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77784.70055588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44486200 PAW double counting = 82323.39161678 -81926.86086877 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5272.07118255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62890700 eV energy without entropy = -846.64050285 energy(sigma->0) = -846.63277229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.7305393E-03 (-0.2781245E-05) number of electron 559.9999645 magnetization augmentation part 41.6815922 magnetization Broyden mixing: rms(total) = 0.11922E-02 rms(broyden)= 0.11919E-02 rms(prec ) = 0.15658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8721 6.9414 3.2300 2.5453 2.4466 0.9672 0.9672 1.1684 1.1684 0.8690 1.0431 1.0431 0.9738 0.9738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77785.42948183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44186698 PAW double counting = 82313.36200679 -81916.83215426 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5271.33909664 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62963754 eV energy without entropy = -846.64123339 energy(sigma->0) = -846.63350283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.5077873E-03 (-0.3581300E-05) number of electron 559.9999645 magnetization augmentation part 41.6819248 magnetization Broyden mixing: rms(total) = 0.65679E-03 rms(broyden)= 0.65613E-03 rms(prec ) = 0.80640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8689 7.1201 3.4050 2.6258 2.4750 1.2690 1.2690 0.9845 0.9845 1.0353 1.0353 0.8859 0.8859 1.1183 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77786.09947390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43900354 PAW double counting = 82307.15832253 -81910.62920566 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5270.66601326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63014533 eV energy without entropy = -846.64174118 energy(sigma->0) = -846.63401061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.1043632E-03 (-0.3062360E-05) number of electron 559.9999645 magnetization augmentation part 41.6816973 magnetization Broyden mixing: rms(total) = 0.66924E-03 rms(broyden)= 0.66817E-03 rms(prec ) = 0.73792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8288 7.3971 3.5372 2.8095 2.4727 1.2551 1.2551 0.9817 0.9817 1.1353 1.1353 0.9680 0.8445 0.8445 0.9071 0.9071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77786.22480098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44170381 PAW double counting = 82308.16205882 -81911.63260957 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5270.54382319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63024969 eV energy without entropy = -846.64184554 energy(sigma->0) = -846.63411498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2989831E-04 (-0.3574235E-06) number of electron 559.9999645 magnetization augmentation part 41.6818489 magnetization Broyden mixing: rms(total) = 0.58142E-03 rms(broyden)= 0.58138E-03 rms(prec ) = 0.62502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8142 7.3746 3.6712 2.8200 2.4539 1.4602 1.3255 1.3255 1.0474 1.0474 0.8609 0.9148 0.9148 0.9875 0.9875 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77786.26452566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44125757 PAW double counting = 82307.50325292 -81910.97283616 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5270.50464969 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63027959 eV energy without entropy = -846.64187544 energy(sigma->0) = -846.63414488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1747433E-04 (-0.1802011E-06) number of electron 559.9999645 magnetization augmentation part 41.6818551 magnetization Broyden mixing: rms(total) = 0.28311E-03 rms(broyden)= 0.28301E-03 rms(prec ) = 0.31628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9103 7.8470 4.6604 2.9422 2.4919 2.2183 1.2648 1.2648 0.9928 0.9928 0.9817 0.9817 1.0100 1.0100 1.0801 0.9787 0.8786 0.8786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77786.28936165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44189967 PAW double counting = 82309.29573842 -81912.76491640 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5270.48087852 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63029707 eV energy without entropy = -846.64189291 energy(sigma->0) = -846.63416235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1012025E-04 (-0.1592161E-06) number of electron 559.9999645 magnetization augmentation part 41.6818321 magnetization Broyden mixing: rms(total) = 0.99017E-04 rms(broyden)= 0.98794E-04 rms(prec ) = 0.12049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9097 7.9865 4.8087 2.8581 2.4355 2.4355 0.9953 0.9953 1.0258 1.0258 1.3645 1.2892 1.2892 1.0793 1.0793 0.9135 0.9135 0.8740 1.0049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77786.34946213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44252952 PAW double counting = 82309.95381432 -81913.42268291 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5270.42172741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63030719 eV energy without entropy = -846.64190303 energy(sigma->0) = -846.63417247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2268374E-05 (-0.6752807E-07) number of electron 559.9999645 magnetization augmentation part 41.6818321 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45855.43845457 -Hartree energ DENC = -77786.37518266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44273386 PAW double counting = 82310.30255179 -81913.77158113 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5270.39605274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63030946 eV energy without entropy = -846.64190530 energy(sigma->0) = -846.63417474 -------------------------------------------------------------------------------------------------------- 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 -90.3060 2 -90.2998 3 -90.2627 4 -89.9528 5 -90.0649 6 -90.2202 7 -90.4369 8 -90.1840 9 -90.2415 10 -90.4104 11 -89.9246 12 -90.4350 13 -90.2076 14 -90.3713 15 -90.4545 16 -90.2795 17 -91.1728 18 -89.9673 19 -90.3905 20 -90.1911 21 -90.4458 22 -90.2403 23 -90.1715 24 -90.5570 25 -89.9457 26 -90.5799 27 -90.1850 28 -91.1746 29 -90.7684 30 -90.6061 31 -90.6914 32 -75.4394 33 -76.3070 34 -76.1512 35 -76.0367 36 -76.4540 37 -76.1244 38 -76.1431 39 -75.9350 40 -76.0602 41 -76.2502 42 -76.0688 43 -75.7416 44 -76.1965 45 -76.3287 46 -76.1945 47 -76.7219 48 -75.4686 49 -75.9741 50 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0.035886 1.10768 8.70983 3.42919 -0.003566 -0.005601 -0.040205 0.86185 8.51466 10.85531 0.269277 -0.154227 -0.092467 3.50580 8.47334 5.34819 -0.024596 -0.026925 -0.087430 3.36930 8.17827 12.62850 0.111314 -0.233864 0.074681 6.08976 1.66641 9.05526 0.032852 -0.047710 -0.224785 8.47391 0.94253 7.21552 0.074261 -0.035298 -0.110333 7.93487 1.17994 14.44963 0.068717 0.010673 -0.057290 5.81565 3.57445 3.47499 0.050223 -0.009028 -0.015510 5.84833 4.11701 10.79491 -0.251884 0.860959 -0.186251 8.25403 3.36542 5.37144 0.011136 0.061549 -0.089937 8.17363 3.43447 12.55384 -0.010537 0.019398 -0.010851 6.16166 6.59339 9.01815 -0.054577 -0.085819 0.108835 8.53625 5.87040 7.14229 0.058660 0.021003 0.021192 7.96898 6.38884 15.23742 -0.136449 -0.102344 -0.075267 5.88685 8.45173 3.45303 0.041407 0.002388 -0.002749 5.75108 8.99104 10.84739 0.382331 -0.643288 0.557544 8.35242 8.26439 5.29994 0.008595 0.012347 -0.112439 8.20138 8.33240 12.75663 0.027073 0.000185 -0.004669 9.40289 3.76125 15.25350 -0.022321 0.015944 0.019123 5.29614 2.09875 15.19046 -0.005646 0.264675 0.117825 5.50120 5.00306 16.29717 1.989798 -0.460892 0.664815 0.69799 0.14651 2.41642 -0.012631 -0.016916 0.020931 0.79461 0.27824 10.26788 -0.109209 0.003251 -0.059417 2.93808 2.34424 6.28344 0.005967 0.006890 0.036199 2.91389 1.81474 12.93222 -0.010813 -0.069136 0.002866 1.50512 2.61629 2.51596 0.002701 0.038118 0.011499 1.52236 2.69321 9.71735 -0.020013 -0.164391 -0.066395 4.07524 4.76882 6.27120 0.020420 -0.069772 -0.006925 3.49789 4.25313 13.93236 0.019840 -0.082575 0.016845 4.53334 3.00847 4.30796 0.032220 -0.021226 0.011618 4.37021 3.65170 11.25589 -0.529239 -0.687226 1.189989 2.17067 4.24195 4.54961 -0.038656 0.020497 0.019575 1.93721 3.96712 12.02353 0.014559 0.007294 0.001829 2.60550 0.68284 8.34240 0.026102 -0.005479 -0.013777 1.48267 0.67170 14.94180 -0.064947 -0.022021 -0.010278 0.13701 1.40821 7.86991 -0.035263 0.027084 -0.024511 8.74389 2.23285 15.42732 -0.004423 0.010641 0.000793 0.49536 5.06854 2.56549 -0.006048 -0.016946 0.023602 0.69133 5.13438 10.09884 -0.284090 0.177432 -0.485535 3.00486 7.23003 6.27931 -0.013876 0.049752 -0.006622 3.69148 6.69710 13.22157 0.066017 0.153582 0.231943 1.61609 7.42942 2.49391 0.004741 0.003789 0.022424 1.40408 7.58213 9.65039 -0.025667 0.138608 0.054647 4.11017 9.66701 6.28089 0.019644 -0.024829 0.024989 3.67463 9.20606 13.85000 0.000028 0.036116 0.024073 4.64460 7.88531 4.34328 0.012422 0.003405 0.033407 4.28641 8.47814 11.32577 0.138823 -0.007558 -0.066801 2.27596 9.10900 4.49739 -0.013489 0.024212 0.034895 1.82233 8.40855 12.17014 0.009515 -0.017151 0.009264 2.70045 5.62431 8.39224 0.064940 0.020884 -0.068197 0.28041 6.25708 7.65577 -0.011661 0.065434 -0.077607 8.95473 5.21501 15.91990 0.108482 -0.020976 0.070467 5.43753 9.62382 2.44379 0.010197 -0.012419 0.014234 5.60880 0.78033 10.33861 0.063361 -0.053950 0.248942 7.96584 1.89758 6.00423 -0.026458 0.024111 0.040444 7.65157 1.95395 13.02852 0.015989 -0.033600 0.024660 6.33914 2.30596 2.53196 -0.011925 0.024659 0.008215 6.42018 3.16217 9.60558 0.079994 -0.055775 0.195330 8.56655 4.33340 6.63840 -0.011387 -0.087572 -0.032076 9.00484 4.16095 13.72277 0.062186 0.013835 0.014416 9.50238 3.20729 4.35038 0.050637 -0.032421 0.002816 9.22310 3.17975 11.40751 1.081708 -0.332645 -1.741062 6.98005 3.94776 4.55312 -0.043192 0.012258 0.014994 6.88023 4.23989 12.05100 0.029469 -0.008799 -0.022709 7.39455 0.94838 8.42524 -0.093842 0.024956 0.082970 6.50871 0.96155 15.24210 0.000623 -0.130377 -0.018801 4.95317 1.81032 7.91203 0.075856 0.016079 0.091598 3.83192 1.47858 15.50350 -0.026878 -0.088564 -0.001785 5.40081 4.76328 2.47208 -0.008003 -0.002305 -0.007688 5.72889 5.64051 10.25825 -0.194553 0.058195 -0.335304 8.05086 6.77733 5.88571 -0.033374 0.040413 0.006630 8.18106 6.99138 13.70532 0.152221 0.037923 -0.029556 6.37924 7.16884 2.51406 0.010846 0.017657 0.015021 6.31915 8.09314 9.62248 -0.018050 0.124856 -0.048587 8.66875 9.20291 6.59193 0.011138 -0.023553 0.021294 8.64191 9.52595 13.90779 0.010806 0.058445 0.009707 9.59971 8.13111 4.27945 0.062149 -0.027889 0.020528 9.12757 8.07245 11.38136 -0.722988 0.415177 1.659946 7.08244 8.86113 4.48485 -0.051990 0.037644 0.001019 6.75574 8.82571 12.16079 0.011783 0.003776 -0.013850 7.56425 6.05952 8.42406 -0.022044 -0.006571 -0.003386 6.52247 5.65679 15.18201 -0.415901 -0.201105 -0.000568 5.06937 6.63853 7.82524 0.009036 0.021057 -0.044925 4.09757 5.74414 15.91731 -0.686232 0.061658 -0.255819 5.55110 3.34830 16.18660 -0.229556 0.347688 -0.272274 5.26063 2.57346 13.60793 -0.052954 -0.059603 -0.060537 8.06446 7.57327 16.35881 0.066025 0.066051 0.053843 1.17964 3.57486 15.79267 -0.001163 0.023706 -0.026429 1.66904 6.26317 14.73595 0.474886 -0.125996 0.467677 6.15688 5.17830 17.84771 -0.802183 0.445731 -0.583762 3.69098 6.64832 18.60350 -2.654985 1.561552 -0.354219 1.00570 1.09031 2.51267 0.002951 -0.016538 -0.013462 1.94674 2.90037 1.69924 0.007291 -0.015944 -0.004878 0.93543 5.96285 2.56643 0.009861 0.010827 -0.011442 2.04724 7.67811 1.65985 -0.000045 -0.016323 0.002935 5.77267 0.81621 2.53088 0.002872 -0.015306 -0.028084 6.71537 2.57148 1.67677 0.000063 -0.012583 0.002503 5.77530 5.68547 2.53725 0.013283 0.018012 -0.011096 6.76885 7.42156 1.66092 0.003869 -0.019516 0.004432 5.99307 2.18956 13.07782 0.047218 -0.012694 -0.079511 0.79933 0.11818 14.51453 -0.008575 0.012812 0.009860 7.47043 8.33628 16.26597 0.007595 0.007861 0.016589 1.46119 2.63912 15.83928 0.023099 -0.032904 0.009630 1.23530 5.94815 15.55436 0.030778 0.052478 -0.074838 7.11779 5.19782 18.06981 -0.820397 0.051927 -0.620611 4.49435 6.18322 18.76464 1.449772 -0.822036 -0.616395 3.40970 6.75686 17.65016 1.172913 -0.623178 1.286120 ----------------------------------------------------------------------------------- total drift: 0.096288 0.098989 0.014719 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.6303094560 eV energy without entropy= -846.6419053025 energy(sigma->0) = -846.63417474 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.502 2.119 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.471 1.999 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.619 0.947 0.470 2.036 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.623 0.984 0.514 2.121 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 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.949 0.474 2.042 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 0.899 0.439 1.940 29 0.623 0.958 0.476 2.057 30 0.629 0.979 0.496 2.104 31 0.612 0.927 0.456 1.994 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.000 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 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 1.235 2.982 0.006 4.224 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 4.233 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 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 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 2.957 0.007 4.205 77 1.231 3.005 0.005 4.241 78 1.244 2.971 0.008 4.223 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.973 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 2.986 0.006 4.230 93 1.231 3.007 0.005 4.242 94 1.236 2.961 0.006 4.202 95 1.235 2.980 0.005 4.220 96 1.245 2.985 0.010 4.240 97 1.243 2.957 0.011 4.211 98 1.245 2.958 0.011 4.214 99 1.247 2.948 0.011 4.205 100 1.230 2.949 0.008 4.188 101 1.237 2.961 0.014 4.212 102 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 0.155 114 0.150 0.006 0.000 0.156 115 0.145 0.005 0.000 0.151 116 0.163 0.007 0.001 0.170 117 0.146 0.005 0.000 0.151 -------------------------------------------------- tot 108.09 239.26 16.08 363.43 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1068.503 User time (sec): 882.965 System time (sec): 185.538 Elapsed time (sec): 1069.952 Maximum memory used (kb): 942324. Average memory used (kb): N/A Minor page faults: 308303 Major page faults: 0 Voluntary context switches: 23912