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 21:12:26 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 99 1.65 51 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 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.655 0.650- 92 1.62 97 1.64 82 1.65 62 1.68 25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.217 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.569 0.512 0.696- 92 1.61 95 1.64 100 1.65 94 1.75 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 0.898 0.229 0.659- 17 1.65 29 1.67 48 0.051 0.520 0.110- 104 1.00 4 1.61 49 0.071 0.527 0.431- 5 1.63 8 1.63 50 0.308 0.742 0.268- 9 1.63 13 1.63 51 0.379 0.688 0.564- 14 1.61 10 1.65 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 1.57 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.706 0.435 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.651- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.394 0.152 0.662- 30 1.62 3 1.65 79 0.554 0.489 0.106- 108 1.00 18 1.61 80 0.588 0.579 0.438- 19 1.62 22 1.62 81 0.826 0.696 0.251- 23 1.62 27 1.63 82 0.840 0.717 0.585- 28 1.65 24 1.65 83 0.655 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.890 0.944 0.281- 16 1.62 27 1.63 86 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.68 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.693 0.906 0.519- 28 1.64 26 1.66 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.668 0.580 0.649- 31 1.61 24 1.62 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.415 0.593 0.679- 10 1.68 31 1.75 95 0.570 0.344 0.691- 30 1.61 31 1.64 96 0.540 0.263 0.581- 110 0.98 30 1.65 97 0.827 0.777 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.170 0.643 0.629- 114 0.97 10 1.65 100 0.631 0.533 0.761- 115 0.98 31 1.65 101 0.372 0.686 0.793- 117 0.99 116 1.11 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.615 0.224 0.558- 96 0.98 111 0.082 0.012 0.620- 45 0.98 112 0.766 0.855 0.694- 97 0.97 113 0.150 0.271 0.676- 98 0.98 114 0.128 0.610 0.664- 99 0.97 115 0.728 0.534 0.772- 100 0.98 116 0.468 0.632 0.805- 101 1.11 117 0.340 0.699 0.753- 101 0.99 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 0.302977340 0.087953750 0.608711410 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345152980 0.345291990 0.536274890 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.327533060 0.590036030 0.617166460 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.346029090 0.838860130 0.539124620 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814371850 0.120959230 0.616712390 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.838930860 0.352489590 0.535902050 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.816881820 0.655310160 0.650222490 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.841709170 0.854947700 0.544542760 0.965035100 0.385900780 0.651162150 0.543606660 0.216726430 0.648506220 0.569270500 0.511505510 0.695672920 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.298624130 0.186189480 0.552054850 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.359218890 0.435842780 0.594438380 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198927320 0.407151210 0.513120050 0.267386660 0.070075480 0.356091680 0.152227700 0.068596640 0.637813170 0.014060210 0.144516440 0.335923740 0.897505260 0.228915240 0.658540170 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.378952870 0.688038600 0.564080830 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.377223350 0.944941320 0.591192840 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187072620 0.862763280 0.519405970 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.918201960 0.535057710 0.679396980 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785326330 0.200471020 0.556174560 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924461340 0.426854580 0.585822890 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706214280 0.434978280 0.514369460 0.758857240 0.097326340 0.359627710 0.667718060 0.099088310 0.650606070 0.508313220 0.185781620 0.337721450 0.393848200 0.152362090 0.661751930 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.839915410 0.717140190 0.585157730 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.886902580 0.977589940 0.593678850 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693478220 0.905631220 0.519055510 0.776272950 0.621851440 0.359577360 0.668405610 0.580333710 0.649034100 0.520238550 0.681272050 0.334016810 0.414833000 0.592858230 0.678770160 0.570483230 0.343854370 0.690880270 0.539708050 0.263466130 0.580869360 0.827414740 0.776900940 0.698202340 0.120785260 0.366991010 0.674172870 0.169670250 0.642859200 0.629033300 0.630604640 0.532577230 0.760623490 0.372242500 0.686231620 0.792680250 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 0.614921870 0.224414950 0.558098870 0.082078440 0.011892590 0.619591570 0.766483500 0.855253860 0.694215190 0.150034680 0.270999180 0.676212250 0.127554120 0.610091560 0.664218670 0.727509690 0.534347030 0.772233090 0.468086760 0.631856810 0.804758560 0.339867090 0.698573120 0.752784470 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 0.30297734 0.08795375 0.60871141 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34515298 0.34529199 0.53627489 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.32753306 0.59003603 0.61716646 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34602909 0.83886013 0.53912462 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81437185 0.12095923 0.61671239 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83893086 0.35248959 0.53590205 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81688182 0.65531016 0.65022249 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84170917 0.85494770 0.54454276 0.96503510 0.38590078 0.65116215 0.54360666 0.21672643 0.64850622 0.56927050 0.51150551 0.69567292 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29862413 0.18618948 0.55205485 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35921889 0.43584278 0.59443838 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19892732 0.40715121 0.51312005 0.26738666 0.07007548 0.35609168 0.15222770 0.06859664 0.63781317 0.01406021 0.14451644 0.33592374 0.89750526 0.22891524 0.65854017 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.37895287 0.68803860 0.56408083 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37722335 0.94494132 0.59119284 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18707262 0.86276328 0.51940597 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.91820196 0.53505771 0.67939698 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78532633 0.20047102 0.55617456 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92446134 0.42685458 0.58582289 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70621428 0.43497828 0.51436946 0.75885724 0.09732634 0.35962771 0.66771806 0.09908831 0.65060607 0.50831322 0.18578162 0.33772145 0.39384820 0.15236209 0.66175193 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.83991541 0.71714019 0.58515773 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88690258 0.97758994 0.59367885 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69347822 0.90563122 0.51905551 0.77627295 0.62185144 0.35957736 0.66840561 0.58033371 0.64903410 0.52023855 0.68127205 0.33401681 0.41483300 0.59285823 0.67877016 0.57048323 0.34385437 0.69088027 0.53970805 0.26346613 0.58086936 0.82741474 0.77690094 0.69820234 0.12078526 0.36699101 0.67417287 0.16967025 0.64285920 0.62903330 0.63060464 0.53257723 0.76062349 0.37224250 0.68623162 0.79268025 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 0.61492187 0.22441495 0.55809887 0.08207844 0.01189259 0.61959157 0.76648350 0.85525386 0.69421519 0.15003468 0.27099918 0.67621225 0.12755412 0.61009156 0.66421867 0.72750969 0.53434703 0.77223309 0.46808676 0.63185681 0.80475856 0.33986709 0.69857312 0.75278447 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.95230815 0.85704949 14.26069613 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36328109 3.36463564 12.56367651 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.19158695 5.74949989 14.45877833 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.37181818 8.17412154 12.63043908 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93549991 1.17866544 14.44814052 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17481076 3.43477136 12.55494174 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.95995786 6.38555190 15.23320442 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20188350 8.33088397 12.75737353 9.40361083 3.76034069 15.25521848 5.29707725 2.11185169 15.19299620 5.54715392 4.98427337 16.29800255 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.90988908 1.81428987 12.93336437 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50034381 4.24699152 13.92631215 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93841146 3.96741168 12.02121233 2.60550118 0.68283790 8.34240193 1.48335542 0.66842761 14.94248285 0.13700719 1.40821444 7.86991389 8.74557846 2.23062335 15.42806837 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.69263803 6.70446829 13.21510518 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67578503 9.20781060 13.85027667 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82289547 8.40704148 12.16847686 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.94725372 5.21377354 15.91669504 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65247106 1.95345377 13.02987962 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00824712 4.15940762 13.72447120 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88157793 4.23856755 12.05048311 7.39454778 0.94837900 8.42524291 6.50645845 0.96554820 15.24219081 4.95316668 1.81031556 7.91203006 3.83778289 1.48466496 15.50331246 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.18440453 6.98804350 13.70888805 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64226255 9.52594920 13.90851812 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75747369 8.82476041 12.16026639 7.56425203 6.05951942 8.42406333 6.51315815 5.65495738 15.20536320 5.06937091 6.63853286 7.82523894 4.04226550 5.77700031 15.90201010 5.55897115 3.35062701 16.18572188 5.25908795 2.56729828 13.60842149 8.06259400 7.57037137 16.35726100 1.17697022 3.57607784 15.79430626 1.65332121 6.26422576 14.73679086 6.14481341 5.18960295 17.81964372 3.62725004 6.68686050 18.57065924 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 5.99199548 2.18677109 13.07496173 0.79979858 0.11588520 14.51559303 7.46886050 8.33386729 16.26385132 1.46198593 2.64070273 15.84208421 1.24292816 5.94492739 15.56110245 7.08908722 5.20684845 18.09162972 4.56118718 6.15701495 18.85362602 3.31177368 6.80712002 17.63599367 -------------------------------------------------------------------------------------------------------- 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 426145. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12079. 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) : 0.4226321E+04 (-0.2385741E+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 = 45876.07503697 -Hartree energ DENC = -75990.73131920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.33410746 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02635716 eigenvalues EBANDS = -1931.39046309 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.32092139 eV energy without entropy = 4226.34727855 energy(sigma->0) = 4226.32970711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4657390E+04 (-0.4557136E+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 = 45876.07503697 -Hartree energ DENC = -75990.73131920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.33410746 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01220577 eigenvalues EBANDS = -6588.81859273 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.06864532 eV energy without entropy = -431.08085110 energy(sigma->0) = -431.07271391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5113777E+03 (-0.5091668E+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 = 45876.07503697 -Hartree energ DENC = -75990.73131920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.33410746 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159701 eigenvalues EBANDS = -7100.19572666 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.44638802 eV energy without entropy = -942.45798503 energy(sigma->0) = -942.45025369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1219542E+02 (-0.1215063E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -75990.73131920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.33410746 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -7112.39114304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.64180556 eV energy without entropy = -954.65340140 energy(sigma->0) = -954.64567084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4018747E+00 (-0.4013409E+00) number of electron 559.9999739 magnetization augmentation part 51.8794352 magnetization Broyden mixing: rms(total) = 0.81208E+01 rms(broyden)= 0.81152E+01 rms(prec ) = 0.84329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -75990.73131920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.33410746 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -7112.79301769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.04368022 eV energy without entropy = -955.05527605 energy(sigma->0) = -955.04754550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081312E+03 (-0.4718783E+02) number of electron 559.9999784 magnetization augmentation part 42.2225926 magnetization Broyden mixing: rms(total) = 0.37599E+01 rms(broyden)= 0.37576E+01 rms(prec ) = 0.37926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 1.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77297.41388257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.25871593 PAW double counting = 45879.96109846 -45483.33134656 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5758.19085287 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91246384 eV energy without entropy = -846.92405965 energy(sigma->0) = -846.91632911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4679616E+00 (-0.1432713E+01) number of electron 559.9999786 magnetization augmentation part 41.5508968 magnetization Broyden mixing: rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01 rms(prec ) = 0.14897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 1.2783 1.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77504.59103680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.25207970 PAW double counting = 65451.05601865 -65054.08627072 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5561.87909688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44450225 eV energy without entropy = -846.45609809 energy(sigma->0) = -846.44836753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3330877E+00 (-0.9553911E-01) number of electron 559.9999785 magnetization augmentation part 41.7621544 magnetization Broyden mixing: rms(total) = 0.59334E+00 rms(broyden)= 0.59332E+00 rms(prec ) = 0.61069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5596 1.0865 1.0865 2.5059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77602.84784652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.21825981 PAW double counting = 75492.21957637 -75095.31083538 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5467.19437262 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11141453 eV energy without entropy = -846.12301038 energy(sigma->0) = -846.11527981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4263360E-01 (-0.4185222E-01) number of electron 559.9999785 magnetization augmentation part 41.6871788 magnetization Broyden mixing: rms(total) = 0.86752E-01 rms(broyden)= 0.86709E-01 rms(prec ) = 0.97396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4922 2.5214 1.3804 1.0335 1.0335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77728.35175962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10939271 PAW double counting = 83336.93369173 -82940.60253208 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5346.96137748 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06878093 eV energy without entropy = -846.08037678 energy(sigma->0) = -846.07264622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5688780E-02 (-0.6704079E-02) number of electron 559.9999785 magnetization augmentation part 41.6474163 magnetization Broyden mixing: rms(total) = 0.59254E-01 rms(broyden)= 0.59226E-01 rms(prec ) = 0.67834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.5548 1.6629 1.0243 1.0243 0.6781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77751.10747442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.62568196 PAW double counting = 82890.61133708 -82494.24415694 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5324.76366120 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07446971 eV energy without entropy = -846.08606556 energy(sigma->0) = -846.07833500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7180322E-03 (-0.6658064E-03) number of electron 559.9999785 magnetization augmentation part 41.6591650 magnetization Broyden mixing: rms(total) = 0.32338E-01 rms(broyden)= 0.32334E-01 rms(prec ) = 0.41676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 2.5083 2.2996 1.0245 1.0245 1.0124 1.0124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77763.09968820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.74888203 PAW double counting = 82664.06503940 -82267.61536158 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5312.97642715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07375168 eV energy without entropy = -846.08534753 energy(sigma->0) = -846.07761697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6970849E-03 (-0.7046659E-03) number of electron 559.9999785 magnetization augmentation part 41.6601342 magnetization Broyden mixing: rms(total) = 0.11530E-01 rms(broyden)= 0.11518E-01 rms(prec ) = 0.20938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 2.9819 2.5164 1.1518 1.1518 0.8986 0.9443 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77780.93754650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.89197003 PAW double counting = 82341.24964733 -81944.73112493 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5295.35119851 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07444877 eV energy without entropy = -846.08604462 energy(sigma->0) = -846.07831405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2985475E-02 (-0.4425846E-03) number of electron 559.9999785 magnetization augmentation part 41.6646416 magnetization Broyden mixing: rms(total) = 0.13155E-01 rms(broyden)= 0.13148E-01 rms(prec ) = 0.17438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 3.1199 2.5417 1.1707 1.1707 1.1533 1.1533 0.8755 0.8755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77794.26005649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96850904 PAW double counting = 82253.53798379 -81856.97520213 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.15247227 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07743424 eV energy without entropy = -846.08903009 energy(sigma->0) = -846.08129953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3884070E-02 (-0.2679674E-03) number of electron 559.9999785 magnetization augmentation part 41.6632080 magnetization Broyden mixing: rms(total) = 0.89362E-02 rms(broyden)= 0.89277E-02 rms(prec ) = 0.11945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6260 3.6004 2.4231 2.3104 1.1727 1.1727 0.8886 1.0217 1.0222 1.0222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77801.98351468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99594338 PAW double counting = 82307.06228811 -81910.50305903 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5274.45677990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08131831 eV energy without entropy = -846.09291416 energy(sigma->0) = -846.08518360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.5016934E-02 (-0.1385644E-03) number of electron 559.9999785 magnetization augmentation part 41.6619389 magnetization Broyden mixing: rms(total) = 0.40807E-02 rms(broyden)= 0.40745E-02 rms(prec ) = 0.55803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7324 4.9336 2.7910 2.4748 1.0856 1.0856 1.1024 1.1024 0.8781 0.9353 0.9353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77811.48470932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02899119 PAW double counting = 82400.29469750 -82003.74063180 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5264.98848664 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08633525 eV energy without entropy = -846.09793110 energy(sigma->0) = -846.09020053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1960854E-02 (-0.3906862E-04) number of electron 559.9999785 magnetization augmentation part 41.6605298 magnetization Broyden mixing: rms(total) = 0.37090E-02 rms(broyden)= 0.37077E-02 rms(prec ) = 0.43437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7083 5.3552 2.8155 2.4567 1.0179 1.0179 1.2395 1.0156 1.0156 1.1081 0.8228 0.9267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77815.15719449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.03308803 PAW double counting = 82410.89613564 -82014.34713169 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5261.31699741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08829610 eV energy without entropy = -846.09989195 energy(sigma->0) = -846.09216138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.9200786E-03 (-0.2024655E-04) number of electron 559.9999785 magnetization augmentation part 41.6607616 magnetization Broyden mixing: rms(total) = 0.25206E-02 rms(broyden)= 0.25189E-02 rms(prec ) = 0.30001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7335 5.6806 2.8245 2.4550 1.4148 1.4148 1.1518 1.0601 1.0601 0.9002 0.9002 0.9700 0.9700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77816.08222796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02886926 PAW double counting = 82396.37725826 -81999.82826369 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5260.38865586 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08921618 eV energy without entropy = -846.10081203 energy(sigma->0) = -846.09308146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) :-0.7336687E-03 (-0.3000816E-05) number of electron 559.9999785 magnetization augmentation part 41.6610059 magnetization Broyden mixing: rms(total) = 0.13732E-02 rms(broyden)= 0.13729E-02 rms(prec ) = 0.17457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8735 6.9689 3.2437 2.5349 2.4634 1.1687 1.1687 1.0609 1.0609 0.8561 0.9641 0.9641 0.9509 0.9509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77816.75348317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02568823 PAW double counting = 82387.98384428 -81991.43568136 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5259.71412164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08994985 eV energy without entropy = -846.10154570 energy(sigma->0) = -846.09381513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5639273E-03 (-0.4093232E-05) number of electron 559.9999785 magnetization augmentation part 41.6612721 magnetization Broyden mixing: rms(total) = 0.76687E-03 rms(broyden)= 0.76620E-03 rms(prec ) = 0.90836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8564 7.1375 3.3562 2.5800 2.4803 1.2737 1.2737 0.9726 0.9726 1.0270 1.0270 0.8701 0.8701 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77817.48453646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02321859 PAW double counting = 82380.70714988 -81984.15965444 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5258.98049516 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09051377 eV energy without entropy = -846.10210963 energy(sigma->0) = -846.09437906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.8969649E-04 (-0.3588853E-05) number of electron 559.9999785 magnetization augmentation part 41.6610721 magnetization Broyden mixing: rms(total) = 0.72236E-03 rms(broyden)= 0.72107E-03 rms(prec ) = 0.80216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8064 7.3643 3.4792 2.7539 2.4662 1.2333 1.2333 0.9700 0.9700 1.1198 1.1198 0.8991 0.8789 0.8789 0.8648 0.8648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77817.57979497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02553564 PAW double counting = 82382.23709793 -81985.68915376 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5258.88809213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09060347 eV energy without entropy = -846.10219932 energy(sigma->0) = -846.09446875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3479493E-04 (-0.3724492E-06) number of electron 559.9999785 magnetization augmentation part 41.6612095 magnetization Broyden mixing: rms(total) = 0.56659E-03 rms(broyden)= 0.56655E-03 rms(prec ) = 0.62086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8004 7.3917 3.6178 2.7623 2.4268 1.3963 1.3963 1.2102 1.0600 1.0600 0.9050 0.9050 0.8471 0.9806 0.9806 0.9332 0.9332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77817.61712060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02514512 PAW double counting = 82381.54940283 -81985.00062991 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5258.85123951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09063827 eV energy without entropy = -846.10223412 energy(sigma->0) = -846.09450355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2381526E-04 (-0.2485273E-06) number of electron 559.9999785 magnetization augmentation part 41.6612214 magnetization Broyden mixing: rms(total) = 0.23787E-03 rms(broyden)= 0.23769E-03 rms(prec ) = 0.28310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8960 7.8348 4.6530 2.9094 2.4877 2.1767 1.2818 1.2818 0.9704 0.9704 0.9640 0.9640 0.9846 0.9846 1.0127 1.0127 0.8719 0.8719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77817.64703676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02580053 PAW double counting = 82383.33457095 -81986.78535177 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5258.82244885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09066208 eV energy without entropy = -846.10225793 energy(sigma->0) = -846.09452737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1425421E-04 (-0.1629482E-06) number of electron 559.9999785 magnetization augmentation part 41.6612037 magnetization Broyden mixing: rms(total) = 0.10093E-03 rms(broyden)= 0.10073E-03 rms(prec ) = 0.12600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8933 8.0059 4.7222 2.8765 2.5328 2.3314 1.3657 1.3657 0.9926 0.9926 0.9827 0.9827 1.1857 1.0566 1.0566 0.9679 0.8649 0.8988 0.8988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77817.71123933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02651740 PAW double counting = 82383.71505368 -81987.16543391 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5258.75937799 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09067634 eV energy without entropy = -846.10227219 energy(sigma->0) = -846.09454162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2758694E-05 (-0.6957904E-07) number of electron 559.9999785 magnetization augmentation part 41.6612037 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45876.07503697 -Hartree energ DENC = -77817.74157902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02686717 PAW double counting = 82384.12292263 -81987.57349227 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5258.72920142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09067909 eV energy without entropy = -846.10227495 energy(sigma->0) = -846.09454438 -------------------------------------------------------------------------------------------------------- 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 -90.2796 2 -90.2855 3 -90.2150 4 -89.9567 5 -90.0272 6 -90.2156 7 -90.3680 8 -90.1586 9 -90.2277 10 -90.1748 11 -89.9282 12 -90.3958 13 -90.2027 14 -90.2937 15 -90.4350 16 -90.2661 17 -91.1493 18 -89.9733 19 -90.3689 20 -90.1869 21 -90.4407 22 -90.2221 23 -90.1588 24 -90.6257 25 -89.9512 26 -90.5538 27 -90.1808 28 -91.1922 29 -90.7474 30 -90.6115 31 -90.7456 32 -75.4465 33 -76.2752 34 -76.1413 35 -75.9795 36 -76.4622 37 -76.0907 38 -76.1339 39 -75.9020 40 -76.0609 41 -76.2028 42 -76.0681 43 -75.6873 44 -76.1750 45 -76.2722 46 -76.1755 47 -76.7022 48 -75.4764 49 -75.9440 50 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0.536E-04 0.520E-04 0.426E+02 -.332E+02 -.648E+02 -.438E+02 0.335E+02 0.584E+02 0.279E+01 -.114E+01 0.703E+01 -.576E-04 0.614E-04 0.154E-03 ----------------------------------------------------------------------------------------------- -.123E+03 -.329E+02 0.980E+02 0.547E-12 0.995E-13 0.415E-11 0.123E+03 0.330E+02 -.980E+02 -.101E-02 0.434E-03 0.228E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.009230 0.075561 0.090004 3.64319 1.18663 7.19093 -0.079545 -0.051792 -0.060540 2.95231 0.85705 14.26070 -0.052962 0.012496 0.064787 0.98016 3.85214 3.50165 -0.003492 -0.026106 -0.014373 0.91191 3.70066 10.83196 -0.114962 0.509290 -0.635823 3.42637 3.59238 5.35134 -0.006719 0.013169 -0.066772 3.36328 3.36464 12.56368 -0.017323 -0.140746 -0.203635 1.25716 6.12920 8.94385 -0.109694 -0.233759 0.249573 3.70061 6.06168 7.17946 -0.041121 -0.001005 0.056557 3.19159 5.74950 14.45878 0.366919 -0.025659 0.418279 1.10768 8.70983 3.42919 -0.003694 -0.005014 -0.025723 0.86185 8.51466 10.85531 0.320278 -0.153560 -0.073903 3.50580 8.47334 5.34819 -0.025569 -0.026638 -0.070561 3.37182 8.17412 12.63044 -0.025172 0.136718 -0.062588 6.08976 1.66641 9.05526 0.030009 -0.045593 -0.214334 8.47391 0.94253 7.21552 0.079161 -0.032999 -0.094951 7.93550 1.17867 14.44814 -0.009535 0.031223 0.065607 5.81565 3.57445 3.47499 0.049579 -0.010566 0.003369 5.84833 4.11701 10.79491 -0.289726 0.845174 -0.192989 8.25403 3.36542 5.37144 0.012349 0.059619 -0.073493 8.17481 3.43477 12.55494 0.032987 -0.023789 -0.026928 6.16166 6.59339 9.01815 -0.057100 -0.079354 0.116460 8.53625 5.87040 7.14229 0.064459 0.023092 0.035261 7.95996 6.38555 15.23320 0.224824 0.040821 0.085062 5.88685 8.45173 3.45303 0.040322 0.004134 0.015206 5.75108 8.99104 10.84739 0.340644 -0.656019 0.566636 8.35242 8.26439 5.29994 0.009804 0.011187 -0.096210 8.20188 8.33088 12.75737 0.047390 0.025861 -0.022804 9.40361 3.76034 15.25522 -0.038465 0.000275 -0.012093 5.29708 2.11185 15.19300 -0.006970 -0.319690 -0.148874 5.54715 4.98427 16.29800 -1.403448 0.691517 0.174257 0.69799 0.14651 2.41642 -0.013222 -0.015266 0.015693 0.79461 0.27824 10.26788 -0.118206 0.007392 -0.070036 2.93808 2.34424 6.28344 0.006169 0.011534 0.027057 2.90989 1.81429 12.93336 0.020703 0.010799 -0.048412 1.50512 2.61629 2.51596 0.003183 0.036782 0.005996 1.52236 2.69321 9.71735 -0.027136 -0.173609 -0.081764 4.07524 4.76882 6.27120 0.020569 -0.073805 -0.015620 3.50034 4.24699 13.92631 -0.005432 0.172707 0.186564 4.53334 3.00847 4.30796 0.036923 -0.020569 0.002192 4.37021 3.65170 11.25589 -0.508058 -0.691701 1.211647 2.17067 4.24195 4.54961 -0.042706 0.021067 0.011088 1.93841 3.96741 12.02121 0.046635 0.004445 0.036640 2.60550 0.68284 8.34240 0.031160 -0.005390 -0.024677 1.48336 0.66843 14.94248 0.012160 0.021415 -0.000179 0.13701 1.40821 7.86991 -0.042988 0.025952 -0.035693 8.74558 2.23062 15.42807 -0.022576 0.026936 -0.007401 0.49536 5.06854 2.56549 -0.006814 -0.015140 0.017494 0.69133 5.13438 10.09884 -0.293343 0.184302 -0.497382 3.00486 7.23003 6.27931 -0.013564 0.053893 -0.015315 3.69264 6.70447 13.21511 0.013134 -0.235720 0.268110 1.61609 7.42942 2.49391 0.005347 0.001639 0.017010 1.40408 7.58213 9.65039 -0.033474 0.128986 0.034220 4.11017 9.66701 6.28089 0.019949 -0.029010 0.016185 3.67579 9.20781 13.85028 0.021803 -0.041363 -0.033065 4.64460 7.88531 4.34328 0.017077 0.003466 0.024114 4.28641 8.47814 11.32577 0.180098 0.015755 -0.080471 2.27596 9.10900 4.49739 -0.017324 0.024489 0.026564 1.82290 8.40704 12.16848 0.054924 -0.012440 0.039507 2.70045 5.62431 8.39224 0.070107 0.020877 -0.078522 0.28041 6.25708 7.65577 -0.018819 0.064243 -0.088539 8.94725 5.21377 15.91670 0.022937 -0.052401 0.097279 5.43753 9.62382 2.44379 0.010254 -0.010813 0.007570 5.60880 0.78033 10.33861 0.073101 -0.050439 0.247835 7.96584 1.89758 6.00423 -0.027840 0.028166 0.032150 7.65247 1.95345 13.02988 0.011713 0.021675 -0.034547 6.33914 2.30596 2.53196 -0.011489 0.023255 0.001532 6.42018 3.16217 9.60558 0.085729 -0.055417 0.191462 8.56655 4.33340 6.63840 -0.013095 -0.091301 -0.040098 9.00825 4.15941 13.72447 0.002683 0.009423 -0.055759 9.50238 3.20729 4.35038 0.053913 -0.031209 -0.005190 9.22310 3.17975 11.40751 1.065763 -0.330767 -1.727663 6.98005 3.94776 4.55312 -0.048226 0.013054 0.005505 6.88158 4.23857 12.05048 0.019171 0.014335 0.006069 7.39455 0.94838 8.42524 -0.091679 0.024132 0.076626 6.50646 0.96555 15.24219 0.051583 -0.059848 -0.029024 4.95317 1.81032 7.91203 0.074490 0.015622 0.085155 3.83778 1.48466 15.50331 -0.168715 -0.110114 -0.042745 5.40081 4.76328 2.47208 -0.008167 0.000464 -0.016440 5.72889 5.64051 10.25825 -0.184971 0.058311 -0.331940 8.05086 6.77733 5.88571 -0.034826 0.043898 -0.001225 8.18440 6.98804 13.70889 0.047095 0.061617 -0.123112 6.37924 7.16884 2.51406 0.011308 0.014404 0.007447 6.31915 8.09314 9.62248 -0.011526 0.121171 -0.055593 8.66875 9.20291 6.59193 0.009705 -0.027625 0.012736 8.64226 9.52595 13.90852 0.005308 -0.022384 -0.019789 9.59971 8.13111 4.27945 0.065379 -0.027091 0.012694 9.12757 8.07245 11.38136 -0.750478 0.398011 1.691258 7.08244 8.86113 4.48485 -0.056725 0.037858 -0.008005 6.75747 8.82476 12.16027 0.008919 -0.005903 0.004234 7.56425 6.05952 8.42406 -0.020515 -0.007743 -0.008742 6.51316 5.65496 15.20536 0.201545 0.156652 -0.829410 5.06937 6.63853 7.82524 0.007795 0.020011 -0.050588 4.04227 5.77700 15.90201 1.456173 -1.000204 0.335709 5.55897 3.35063 16.18572 -0.128381 0.177940 -0.131420 5.25909 2.56730 13.60842 -0.003251 0.028775 -0.162116 8.06259 7.57037 16.35726 0.004271 0.014622 0.000841 1.17697 3.57608 15.79431 0.078829 -0.016362 0.009328 1.65332 6.26423 14.73679 0.477608 -0.104180 0.095602 6.14481 5.18960 17.81964 -0.438652 0.474655 0.356326 3.62725 6.68686 18.57066 1.927252 -0.962982 1.966365 1.00570 1.09031 2.51267 0.002779 -0.017158 -0.012311 1.94674 2.90037 1.69924 0.006920 -0.016040 -0.002985 0.93543 5.96285 2.56643 0.009680 0.010791 -0.010006 2.04724 7.67811 1.65985 -0.000635 -0.015579 0.004553 5.77267 0.81621 2.53088 0.002515 -0.016099 -0.026583 6.71537 2.57148 1.67677 0.000360 -0.012900 0.005494 5.77530 5.68547 2.53725 0.013034 0.017869 -0.008725 6.76885 7.42156 1.66092 0.004349 -0.018364 0.007918 5.99200 2.18677 13.07496 0.025603 -0.005411 -0.029207 0.79980 0.11589 14.51559 -0.007337 -0.004539 -0.001422 7.46886 8.33387 16.26385 0.006054 0.013069 0.023915 1.46199 2.64070 15.84208 0.013947 -0.000671 0.006931 1.24293 5.94493 15.56110 -0.011022 0.014186 0.051788 7.08909 5.20685 18.09163 -0.661965 0.048616 -0.570833 4.56119 6.15701 18.85363 -3.491161 1.930625 -2.435541 3.31177 6.80712 17.63599 1.574149 -0.890177 0.719235 ----------------------------------------------------------------------------------- total drift: 0.113800 0.087769 0.038967 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0906790942 eV energy without entropy= -846.1022749454 energy(sigma->0) = -846.09454438 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.008 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.952 0.474 2.047 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.624 0.988 0.518 2.129 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.519 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.950 0.475 2.044 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.897 0.437 1.935 29 0.624 0.960 0.478 2.062 30 0.630 0.985 0.501 2.116 31 0.612 0.930 0.461 2.003 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 2.988 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.953 0.006 4.200 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 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.222 79 1.239 2.972 0.009 4.221 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.974 0.005 4.208 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.238 3.004 0.006 4.249 93 1.231 3.007 0.005 4.242 94 1.238 2.922 0.005 4.166 95 1.235 2.992 0.005 4.233 96 1.244 2.987 0.010 4.241 97 1.244 2.955 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.246 2.951 0.011 4.207 100 1.229 2.970 0.009 4.208 101 1.235 2.889 0.009 4.133 102 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 0.145 0.005 0.000 0.151 116 0.119 0.003 0.000 0.122 117 0.146 0.005 0.000 0.151 -------------------------------------------------- tot 108.05 239.22 16.09 363.37 total amount of memory used by VASP MPI-rank0 426145. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12079. 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): 1059.368 User time (sec): 874.274 System time (sec): 185.094 Elapsed time (sec): 1060.580 Maximum memory used (kb): 944468. Average memory used (kb): N/A Minor page faults: 293010 Major page faults: 0 Voluntary context switches: 22820