iterations/neb0_image02_iter31_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 05:52:58 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 0.302 0.088 0.609- 55 1.62 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 1.60 37 1.62 49 1.63 72 1.63 6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 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 0.335 0.589 0.620- 39 1.62 99 1.63 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 1.64 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.838 0.539- 55 1.63 57 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 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 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 0.856 0.544- 90 1.64 82 1.64 88 1.68 86 1.71 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.66 31 0.570 0.511 0.695- 94 1.63 92 1.64 95 1.64 100 1.66 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 0.300 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 0.360 0.435 0.595- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.070 0.638- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.659- 17 1.65 29 1.68 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 0.382 0.688 0.566- 14 1.63 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- 26 1.62 14 1.63 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.862 0.519- 14 1.63 12 1.64 60 0.277 0.577 0.358- 8 1.63 9 1.63 61 0.029 0.642 0.327- 23 1.62 8 1.62 62 0.920 0.536 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 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 0.428 0.586- 21 1.61 29 1.63 71 0.975 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.706 0.435 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.650- 17 1.65 30 1.66 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.150 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 0.841 0.718 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 1.71 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.68 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.66 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.671 0.579 0.647- 24 1.62 31 1.64 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.424 0.585 0.681- 31 1.63 10 1.68 95 0.568 0.344 0.690- 30 1.61 31 1.64 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 0.122 0.366 0.674- 113 0.98 29 1.62 99 0.179 0.643 0.631- 114 0.97 10 1.63 100 0.627 0.536 0.761- 115 0.98 31 1.66 101 0.380 0.681 0.796- 116 0.96 117 0.99 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.615 0.225 0.558- 96 0.98 111 0.081 0.012 0.619- 45 0.98 112 0.767 0.856 0.695- 97 0.97 113 0.150 0.270 0.676- 98 0.98 114 0.126 0.611 0.664- 99 0.97 115 0.726 0.533 0.767- 100 0.98 116 0.465 0.632 0.798- 101 0.96 117 0.366 0.684 0.754- 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 0.302268940 0.087573720 0.608560090 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345269430 0.345184970 0.536185740 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.334744630 0.588596060 0.619539780 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.346459560 0.837937010 0.539347080 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814010180 0.121287010 0.616768220 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.838988170 0.352709980 0.535867140 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.818824380 0.655983930 0.650044290 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842072240 0.855592440 0.544461800 0.965464100 0.386379510 0.651043560 0.542915090 0.214776770 0.648184880 0.569988860 0.511130120 0.694982430 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.299519320 0.186082780 0.551853310 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.359812090 0.435323570 0.595092760 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198931870 0.406960620 0.513315970 0.267386660 0.070075480 0.356091680 0.151300320 0.069582940 0.637539660 0.014060210 0.144516440 0.335923740 0.896581860 0.229837410 0.658532100 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.381994160 0.687890820 0.566131410 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376822640 0.944639200 0.591154650 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187534110 0.862166220 0.519483010 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.919894380 0.535808230 0.679705060 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785464440 0.200684540 0.556074940 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.923998940 0.427704260 0.585804890 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706329410 0.435319730 0.514347010 0.758857240 0.097326340 0.359627710 0.667505510 0.098180970 0.650441070 0.508313220 0.185781620 0.337721450 0.393214390 0.150184710 0.661643670 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.841280000 0.718192860 0.584946790 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.887293130 0.978089650 0.593538450 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693522500 0.905897480 0.519101750 0.776272950 0.621851440 0.359577360 0.671284220 0.579027210 0.647024410 0.520238550 0.681272050 0.334016810 0.424283770 0.585482300 0.680605470 0.567926870 0.343627950 0.689987490 0.540067000 0.263672400 0.580768180 0.827594500 0.776799740 0.698129550 0.121554840 0.366416100 0.673779700 0.179034020 0.643233180 0.631331190 0.626581690 0.536318960 0.761034780 0.380173090 0.681473460 0.795583510 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 0.615464530 0.225063050 0.558066410 0.081244650 0.012435300 0.619439040 0.767492460 0.855757700 0.694571360 0.150087990 0.270185490 0.675861430 0.126259380 0.610787920 0.663966790 0.726123830 0.533350070 0.767101700 0.464757810 0.632012920 0.797544590 0.365907710 0.684314580 0.753667740 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 0.30226894 0.08757372 0.60856009 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34526943 0.34518497 0.53618574 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33474463 0.58859606 0.61953978 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34645956 0.83793701 0.53934708 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81401018 0.12128701 0.61676822 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83898817 0.35270998 0.53586714 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81882438 0.65598393 0.65004429 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84207224 0.85559244 0.54446180 0.96546410 0.38637951 0.65104356 0.54291509 0.21477677 0.64818488 0.56998886 0.51113012 0.69498243 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29951932 0.18608278 0.55185331 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35981209 0.43532357 0.59509276 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19893187 0.40696062 0.51331597 0.26738666 0.07007548 0.35609168 0.15130032 0.06958294 0.63753966 0.01406021 0.14451644 0.33592374 0.89658186 0.22983741 0.65853210 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38199416 0.68789082 0.56613141 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37682264 0.94463920 0.59115465 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18753411 0.86216622 0.51948301 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.91989438 0.53580823 0.67970506 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78546444 0.20068454 0.55607494 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92399894 0.42770426 0.58580489 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70632941 0.43531973 0.51434701 0.75885724 0.09732634 0.35962771 0.66750551 0.09818097 0.65044107 0.50831322 0.18578162 0.33772145 0.39321439 0.15018471 0.66164367 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84128000 0.71819286 0.58494679 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88729313 0.97808965 0.59353845 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69352250 0.90589748 0.51910175 0.77627295 0.62185144 0.35957736 0.67128422 0.57902721 0.64702441 0.52023855 0.68127205 0.33401681 0.42428377 0.58548230 0.68060547 0.56792687 0.34362795 0.68998749 0.54006700 0.26367240 0.58076818 0.82759450 0.77679974 0.69812955 0.12155484 0.36641610 0.67377970 0.17903402 0.64323318 0.63133119 0.62658169 0.53631896 0.76103478 0.38017309 0.68147346 0.79558351 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 0.61546453 0.22506305 0.55806641 0.08124465 0.01243530 0.61943904 0.76749246 0.85575770 0.69457136 0.15008799 0.27018549 0.67586143 0.12625938 0.61078792 0.66396679 0.72612383 0.53335007 0.76710170 0.46475781 0.63201292 0.79754459 0.36590771 0.68431458 0.75366774 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.94540528 0.85334635 14.25715105 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36441581 3.36359281 12.56158794 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26185879 5.73546836 14.51437971 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.37601282 8.16512637 12.63565080 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93197568 1.18185944 14.44944849 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17536920 3.43691891 12.55412388 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.97888678 6.39211733 15.22902961 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20542137 8.33716652 12.75547682 9.40779114 3.76500559 15.25244019 5.29033837 2.09285358 15.18546795 5.55415385 4.98061545 16.28182598 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91861210 1.81325015 12.92864275 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50612414 4.24193217 13.94164275 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93845580 3.96555451 12.02580228 2.60550118 0.68283790 8.34240193 1.47431873 0.67803843 14.93607514 0.13700719 1.40821444 7.86991389 8.73658055 2.23960927 15.42787931 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.72227333 6.70302828 13.26314551 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67188039 9.20486665 13.84938197 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82739238 8.40122354 12.17028172 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.96374520 5.22108685 15.92391264 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65381685 1.95553438 13.02754575 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00374135 4.16768717 13.72404951 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88269980 4.24189475 12.04995716 7.39454778 0.94837900 8.42524291 6.50438729 0.95670679 15.23832525 4.95316668 1.81031556 7.91203006 3.83160684 1.46344787 15.50077617 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.19770153 6.99830105 13.70394621 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64606819 9.53081854 13.90522887 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75790517 8.82735493 12.16134969 7.56425203 6.05951942 8.42406333 6.54120825 5.64222642 15.15828083 5.06937091 6.63853286 7.82523894 4.13435683 5.70512689 15.94500716 5.53406116 3.34842071 16.16480612 5.26258567 2.56930824 13.60605108 8.06434564 7.56938524 16.35555570 1.18446926 3.57047573 15.78509520 1.74456478 6.26786994 14.79062509 6.10561249 5.22606357 17.82927929 3.70452824 6.64049547 18.63867589 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 5.99728333 2.19308638 13.07420127 0.79167387 0.12117354 14.51201961 7.47869213 8.33877687 16.27219556 1.46250540 2.63277387 15.83386531 1.23031180 5.95171294 15.55520149 7.07558296 5.19713375 17.97141316 4.52874882 6.15853614 18.68461944 3.56552182 6.66818025 17.65668664 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4232540E+04 (-0.2386475E+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 = 45870.06062919 -Hartree energ DENC = -75975.15625598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275044 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00481917 eigenvalues EBANDS = -1935.31224491 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.53997596 eV energy without entropy = 4232.54479514 energy(sigma->0) = 4232.54158236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4664826E+04 (-0.4564291E+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 = 45870.06062919 -Hartree energ DENC = -75975.15625598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275044 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01823459 eigenvalues EBANDS = -6600.16158932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.28631468 eV energy without entropy = -432.30454927 energy(sigma->0) = -432.29239287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5110977E+03 (-0.5089210E+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 = 45870.06062919 -Hartree energ DENC = -75975.15625598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275044 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01269552 eigenvalues EBANDS = -7111.25370703 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.38397146 eV energy without entropy = -943.39666698 energy(sigma->0) = -943.38820330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1212480E+02 (-0.1207989E+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 = 45870.06062919 -Hartree energ DENC = -75975.15625598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275044 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01255564 eigenvalues EBANDS = -7123.37836368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.50876799 eV energy without entropy = -955.52132363 energy(sigma->0) = -955.51295320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3978551E+00 (-0.3973228E+00) number of electron 559.9999542 magnetization augmentation part 51.8913132 magnetization Broyden mixing: rms(total) = 0.81255E+01 rms(broyden)= 0.81199E+01 rms(prec ) = 0.84372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -75975.15625598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89275044 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01252244 eigenvalues EBANDS = -7123.77618561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.90662312 eV energy without entropy = -955.91914556 energy(sigma->0) = -955.91079727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081071E+03 (-0.4710056E+02) number of electron 559.9999618 magnetization augmentation part 42.2474207 magnetization Broyden mixing: rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01 rms(prec ) = 0.37970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77279.05873987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.86773642 PAW double counting = 45913.82525526 -45517.19587200 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5772.02734660 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.79957079 eV energy without entropy = -847.81116662 energy(sigma->0) = -847.80343607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4655419E+00 (-0.1439317E+01) number of electron 559.9999621 magnetization augmentation part 41.5689829 magnetization Broyden mixing: rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01 rms(prec ) = 0.14894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.2786 1.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77486.02960979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.01495602 PAW double counting = 65577.94085437 -65180.98125818 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.06836736 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.33402893 eV energy without entropy = -847.34562477 energy(sigma->0) = -847.33789421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3313875E+00 (-0.9596352E-01) number of electron 559.9999620 magnetization augmentation part 41.7808442 magnetization Broyden mixing: rms(total) = 0.59347E+00 rms(broyden)= 0.59345E+00 rms(prec ) = 0.61065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 1.0864 1.0864 2.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77581.96402408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.98578321 PAW double counting = 75615.90947162 -75219.01093578 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5483.71233246 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00264148 eV energy without entropy = -847.01423732 energy(sigma->0) = -847.00650676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4294790E-01 (-0.4090604E-01) number of electron 559.9999620 magnetization augmentation part 41.7067788 magnetization Broyden mixing: rms(total) = 0.85748E-01 rms(broyden)= 0.85703E-01 rms(prec ) = 0.96005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 2.5206 1.0377 1.0377 1.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77704.86949254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.89111151 PAW double counting = 83461.47436602 -83065.14857872 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5366.09649587 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95969358 eV energy without entropy = -846.97128942 energy(sigma->0) = -846.96355886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.7324898E-02 (-0.7201563E-02) number of electron 559.9999621 magnetization augmentation part 41.6631950 magnetization Broyden mixing: rms(total) = 0.59259E-01 rms(broyden)= 0.59229E-01 rms(prec ) = 0.67202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 2.5544 1.6654 1.0267 1.0267 0.6512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77727.55356885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44255724 PAW double counting = 83019.42980453 -82623.06827011 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5344.00693730 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96701848 eV energy without entropy = -846.97861432 energy(sigma->0) = -846.97088376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2816921E-03 (-0.6613186E-03) number of electron 559.9999621 magnetization augmentation part 41.6769248 magnetization Broyden mixing: rms(total) = 0.33665E-01 rms(broyden)= 0.33662E-01 rms(prec ) = 0.42190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.5038 2.2366 1.0324 1.0324 1.0153 1.0153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77737.85727999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54462750 PAW double counting = 82810.59929565 -82414.15685191 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5333.88648744 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96730017 eV energy without entropy = -846.97889601 energy(sigma->0) = -846.97116545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1761646E-02 (-0.6896959E-03) number of electron 559.9999621 magnetization augmentation part 41.6773418 magnetization Broyden mixing: rms(total) = 0.11716E-01 rms(broyden)= 0.11704E-01 rms(prec ) = 0.20566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 2.9461 2.5210 1.1453 1.1453 0.9005 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77754.16050775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68324285 PAW double counting = 82492.33486153 -82095.82797699 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5317.78807749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96906182 eV energy without entropy = -846.98065766 energy(sigma->0) = -846.97292710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3496720E-02 (-0.4268848E-03) number of electron 559.9999621 magnetization augmentation part 41.6824647 magnetization Broyden mixing: rms(total) = 0.13302E-01 rms(broyden)= 0.13296E-01 rms(prec ) = 0.17345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 3.1142 2.5426 1.1438 1.1438 1.1428 1.1428 0.8898 0.8898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77766.32791790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75302257 PAW double counting = 82391.25366234 -81994.69793652 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5305.74278504 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97255854 eV energy without entropy = -846.98415438 energy(sigma->0) = -846.97642382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3983764E-02 (-0.2806407E-03) number of electron 559.9999621 magnetization augmentation part 41.6821877 magnetization Broyden mixing: rms(total) = 0.93538E-02 rms(broyden)= 0.93457E-02 rms(prec ) = 0.12172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5833 3.4575 2.4735 2.0909 1.1284 1.1284 0.8984 1.0385 1.0172 1.0172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77773.28698362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77732243 PAW double counting = 82438.39147558 -82041.83414673 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5298.81360599 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97654230 eV energy without entropy = -846.98813815 energy(sigma->0) = -846.98040758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4621719E-02 (-0.1113308E-03) number of electron 559.9999621 magnetization augmentation part 41.6799687 magnetization Broyden mixing: rms(total) = 0.34037E-02 rms(broyden)= 0.33976E-02 rms(prec ) = 0.53558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7016 4.7365 2.7635 2.4892 1.0786 1.0786 1.0777 1.0777 0.9163 0.9163 0.8816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77781.29243637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81269430 PAW double counting = 82530.26971936 -82133.72014567 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5290.84039166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98116402 eV energy without entropy = -846.99275986 energy(sigma->0) = -846.98502930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2364271E-02 (-0.4299389E-04) number of electron 559.9999621 magnetization augmentation part 41.6788326 magnetization Broyden mixing: rms(total) = 0.36474E-02 rms(broyden)= 0.36460E-02 rms(prec ) = 0.43236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7173 5.3221 2.8318 2.4705 1.0319 1.0319 1.2311 1.0265 1.0265 1.1105 0.9421 0.8657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77785.61010847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81740068 PAW double counting = 82553.01794982 -82156.47250202 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5286.52566433 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98352829 eV energy without entropy = -846.99512414 energy(sigma->0) = -846.98739357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1080927E-02 (-0.2054974E-04) number of electron 559.9999621 magnetization augmentation part 41.6789407 magnetization Broyden mixing: rms(total) = 0.24692E-02 rms(broyden)= 0.24674E-02 rms(prec ) = 0.29317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7157 5.6202 2.8287 2.4551 1.3708 1.2444 1.2444 0.9989 0.9989 1.0515 1.0515 0.8618 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77786.81205424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81239082 PAW double counting = 82536.93720189 -82140.39266167 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5285.31888205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98460922 eV energy without entropy = -846.99620506 energy(sigma->0) = -846.98847450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.6701595E-03 (-0.2823558E-05) number of electron 559.9999621 magnetization augmentation part 41.6791908 magnetization Broyden mixing: rms(total) = 0.13450E-02 rms(broyden)= 0.13447E-02 rms(prec ) = 0.17153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8603 6.8038 3.1777 2.5234 2.4877 0.9733 0.9733 1.1840 1.1840 1.0415 1.0415 0.8753 0.9592 0.9592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77787.46704974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80941195 PAW double counting = 82526.43897399 -82129.89505522 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5284.66095638 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98527938 eV energy without entropy = -846.99687522 energy(sigma->0) = -846.98914466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5480729E-03 (-0.4092086E-05) number of electron 559.9999621 magnetization augmentation part 41.6795583 magnetization Broyden mixing: rms(total) = 0.68819E-03 rms(broyden)= 0.68738E-03 rms(prec ) = 0.84012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8529 7.0740 3.4165 2.6066 2.4880 0.9894 0.9894 1.2019 1.2019 1.0257 1.0257 0.8712 0.8712 1.0897 1.0897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77788.18281705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80685611 PAW double counting = 82519.74820620 -82123.20505993 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.94240880 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98582745 eV energy without entropy = -846.99742330 energy(sigma->0) = -846.98969273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.9760675E-04 (-0.2857511E-05) number of electron 559.9999621 magnetization augmentation part 41.6792862 magnetization Broyden mixing: rms(total) = 0.63147E-03 rms(broyden)= 0.63046E-03 rms(prec ) = 0.70962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8220 7.3402 3.5727 2.8165 2.4770 1.2540 1.2540 0.9836 0.9836 1.2322 0.9230 0.9230 1.0155 1.0155 0.8184 0.7213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77788.33510130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80943770 PAW double counting = 82521.09672923 -82124.55362531 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.79276140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98592506 eV energy without entropy = -846.99752090 energy(sigma->0) = -846.98979034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3929768E-04 (-0.3499013E-06) number of electron 559.9999621 magnetization augmentation part 41.6794057 magnetization Broyden mixing: rms(total) = 0.56167E-03 rms(broyden)= 0.56163E-03 rms(prec ) = 0.60883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8362 7.4604 3.8304 2.8325 2.4502 1.7860 1.2103 1.2103 1.0540 1.0540 0.8621 0.8845 0.8845 0.9657 0.9657 0.9644 0.9644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77788.39476249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80952156 PAW double counting = 82520.64026487 -82124.09604398 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.73434033 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98596436 eV energy without entropy = -846.99756020 energy(sigma->0) = -846.98982964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2000956E-04 (-0.2087273E-06) number of electron 559.9999621 magnetization augmentation part 41.6794508 magnetization Broyden mixing: rms(total) = 0.26983E-03 rms(broyden)= 0.26975E-03 rms(prec ) = 0.30250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8982 7.7504 4.6350 2.9283 2.5002 2.2305 0.9869 0.9869 1.2007 1.2007 0.9948 0.9948 1.0358 1.0358 1.0400 1.0400 0.8543 0.8543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77788.44212405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81000753 PAW double counting = 82522.96853495 -82126.42370732 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.68809150 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98598436 eV energy without entropy = -846.99758021 energy(sigma->0) = -846.98984965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7802424E-05 (-0.1757497E-06) number of electron 559.9999621 magnetization augmentation part 41.6794508 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45870.06062919 -Hartree energ DENC = -77788.49697767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81072767 PAW double counting = 82523.43736912 -82126.89234579 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.63416151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98599217 eV energy without entropy = -846.99758801 energy(sigma->0) = -846.98985745 -------------------------------------------------------------------------------------------------------- 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 -90.3229 2 -90.3081 3 -90.2597 4 -89.9480 5 -90.0926 6 -90.2221 7 -90.4509 8 -90.1991 9 -90.2503 10 -90.3379 11 -89.9194 12 -90.4621 13 -90.2092 14 -90.3953 15 -90.4705 16 -90.2891 17 -91.2261 18 -89.9622 19 -90.4188 20 -90.1936 21 -90.4933 22 -90.2574 23 -90.1808 24 -90.6752 25 -89.9403 26 -90.6007 27 -90.1870 28 -91.2160 29 -90.8354 30 -90.6553 31 -90.5943 32 -75.4314 33 -76.3318 34 -76.1564 35 -76.0335 36 -76.4458 37 -76.1420 38 -76.1484 39 -75.9514 40 -76.0585 41 -76.2733 42 -76.0675 43 -75.7478 44 -76.2077 45 -76.3387 46 -76.2076 47 -76.7694 48 -75.4604 49 -75.9974 50 -76.1079 51 -76.1705 52 -76.4112 53 -76.2318 54 -76.1641 55 -76.2354 56 -76.0458 57 -76.3650 58 -76.0467 59 -76.3911 60 -76.1335 61 -76.0844 62 -76.5744 63 -75.4610 64 -76.5284 65 -76.1377 66 -76.9551 67 -76.4986 68 -76.4484 69 -76.1226 70 -76.6382 71 -76.0694 72 -76.3967 73 -76.0541 74 -76.5665 75 -76.2847 76 -76.8316 77 -76.3012 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.016407 0.073820 0.053838 3.64319 1.18663 7.19093 -0.077702 -0.052682 -0.089806 2.94541 0.85335 14.25715 -0.062355 -0.027428 -0.075904 0.98016 3.85214 3.50165 -0.002869 -0.024473 -0.042280 0.91191 3.70066 10.83196 -0.052864 0.523191 -0.581979 3.42637 3.59238 5.35134 -0.006175 0.013563 -0.096460 3.36442 3.36359 12.56159 0.032488 0.054611 0.114507 1.25716 6.12920 8.94385 -0.105967 -0.229724 0.214713 3.70061 6.06168 7.17946 -0.039326 -0.001113 0.026592 3.26186 5.73547 14.51438 -0.101413 0.030949 -0.151249 1.10768 8.70983 3.42919 -0.002354 -0.006734 -0.053126 0.86185 8.51466 10.85531 0.388331 -0.186800 -0.032743 3.50580 8.47334 5.34819 -0.024555 -0.026674 -0.099952 3.37601 8.16513 12.63565 0.079543 -0.165551 0.084707 6.08976 1.66641 9.05526 0.029285 -0.054340 -0.236328 8.47391 0.94253 7.21552 0.073137 -0.037237 -0.124240 7.93198 1.18186 14.44945 0.098035 0.016529 -0.057972 5.81565 3.57445 3.47499 0.049960 -0.007628 -0.028566 5.84833 4.11701 10.79491 -0.245570 0.863066 -0.199228 8.25403 3.36542 5.37144 0.011137 0.062777 -0.103339 8.17537 3.43692 12.55412 -0.022139 0.009119 -0.015029 6.16166 6.59339 9.01815 -0.054788 -0.083311 0.093685 8.53625 5.87040 7.14229 0.058965 0.019643 0.007219 7.97889 6.39212 15.22903 0.014365 -0.081788 -0.097476 5.88685 8.45173 3.45303 0.041537 0.001129 -0.016180 5.75108 8.99104 10.84739 0.375607 -0.646659 0.571076 8.35242 8.26439 5.29994 0.008731 0.013500 -0.125993 8.20542 8.33717 12.75548 0.000348 0.072037 -0.061957 9.40779 3.76501 15.25244 0.000725 -0.069832 0.021691 5.29034 2.09285 15.18547 -0.049559 -0.006906 -0.048640 5.55415 4.98062 16.28183 0.711410 -0.135162 0.311312 0.69799 0.14651 2.41642 -0.012403 -0.017842 0.025342 0.79461 0.27824 10.26788 -0.111918 -0.010205 -0.034822 2.93808 2.34424 6.28344 0.006433 0.004113 0.041954 2.91861 1.81325 12.92864 -0.029772 -0.060329 0.013885 1.50512 2.61629 2.51596 0.002305 0.039263 0.015762 1.52236 2.69321 9.71735 -0.026243 -0.159664 -0.061310 4.07524 4.76882 6.27120 0.021247 -0.066610 -0.000652 3.50612 4.24193 13.94164 0.061020 -0.039284 -0.021197 4.53334 3.00847 4.30796 0.029673 -0.021611 0.017817 4.37021 3.65170 11.25589 -0.504540 -0.667918 1.204376 2.17067 4.24195 4.54961 -0.035306 0.020032 0.025890 1.93846 3.96555 12.02580 -0.006157 0.015724 -0.019443 2.60550 0.68284 8.34240 0.021738 -0.005031 -0.008301 1.47432 0.67804 14.93608 -0.016452 -0.013987 -0.039185 0.13701 1.40821 7.86991 -0.032165 0.026723 -0.016860 8.73658 2.23961 15.42788 -0.008823 0.036641 0.006454 0.49536 5.06854 2.56549 -0.005759 -0.019029 0.028675 0.69133 5.13438 10.09884 -0.284267 0.167383 -0.470131 3.00486 7.23003 6.27931 -0.013266 0.046348 -0.000429 3.72227 6.70303 13.26315 0.140750 0.098219 0.099096 1.61609 7.42942 2.49391 0.003989 0.005812 0.027486 1.40408 7.58213 9.65039 -0.035148 0.135485 0.045430 4.11017 9.66701 6.28089 0.020310 -0.021764 0.030879 3.67188 9.20487 13.84938 0.001996 0.033322 0.005277 4.64460 7.88531 4.34328 0.009716 0.003306 0.039919 4.28641 8.47814 11.32577 0.101410 -0.089699 0.035358 2.27596 9.10900 4.49739 -0.010281 0.024064 0.041294 1.82739 8.40122 12.17028 0.027915 -0.089844 -0.015772 2.70045 5.62431 8.39224 0.062277 0.019669 -0.061788 0.28041 6.25708 7.65577 -0.009951 0.063940 -0.072041 8.96375 5.22109 15.92391 0.101772 -0.037105 0.024298 5.43753 9.62382 2.44379 0.010919 -0.013162 0.019060 5.60880 0.78033 10.33861 0.066553 -0.057286 0.253422 7.96584 1.89758 6.00423 -0.025649 0.020953 0.046936 7.65382 1.95553 13.02755 0.012011 -0.008613 0.029590 6.33914 2.30596 2.53196 -0.011820 0.025599 0.012234 6.42018 3.16217 9.60558 0.081397 -0.050166 0.205344 8.56655 4.33340 6.63840 -0.010818 -0.084744 -0.025544 9.00374 4.16769 13.72405 0.058728 0.017783 0.003726 9.50238 3.20729 4.35038 0.047489 -0.033502 0.009216 9.22310 3.17975 11.40751 1.095382 -0.326267 -1.727185 6.98005 3.94776 4.55312 -0.039390 0.011610 0.021656 6.88270 4.24189 12.04996 0.002601 -0.004759 -0.020465 7.39455 0.94838 8.42524 -0.095449 0.026150 0.089248 6.50439 0.95671 15.23833 0.062931 -0.114901 -0.007999 4.95317 1.81032 7.91203 0.080566 0.017495 0.097904 3.83161 1.46345 15.50078 -0.009515 -0.000523 0.014837 5.40081 4.76328 2.47208 -0.007143 -0.004765 -0.001942 5.72889 5.64051 10.25825 -0.196051 0.055936 -0.327286 8.05086 6.77733 5.88571 -0.032776 0.037194 0.013281 8.19770 6.99830 13.70395 0.125811 -0.026580 -0.014689 6.37924 7.16884 2.51406 0.010851 0.019680 0.020266 6.31915 8.09314 9.62248 -0.010576 0.126629 -0.042472 8.66875 9.20291 6.59193 0.011760 -0.020319 0.028118 8.64607 9.53082 13.90523 -0.016494 0.073445 0.040795 9.59971 8.13111 4.27945 0.058808 -0.028641 0.027111 9.12757 8.07245 11.38136 -0.684876 0.433328 1.625890 7.08244 8.86113 4.48485 -0.048249 0.037443 0.007712 6.75791 8.82735 12.16135 0.013554 -0.008232 -0.008668 7.56425 6.05952 8.42406 -0.025101 -0.006251 0.004333 6.54121 5.64223 15.15828 -0.180684 -0.196586 -0.072992 5.06937 6.63853 7.82524 0.013640 0.021185 -0.037704 4.13436 5.70513 15.94501 -0.583378 0.234218 -0.264615 5.53406 3.34842 16.16481 0.125580 0.036660 -0.041096 5.26259 2.56931 13.60605 -0.043182 -0.048437 -0.126241 8.06435 7.56939 16.35556 0.048613 0.038143 0.084193 1.18447 3.57048 15.78510 -0.015267 -0.007378 -0.018028 1.74456 6.26787 14.79063 0.067158 0.047411 0.249720 6.10561 5.22606 17.82928 -0.200452 0.271079 -0.426277 3.70453 6.64050 18.63868 -1.032722 0.597001 -0.805431 1.00570 1.09031 2.51267 0.003300 -0.016376 -0.014669 1.94674 2.90037 1.69924 0.007618 -0.015853 -0.006850 0.93543 5.96285 2.56643 0.010477 0.011434 -0.013143 2.04724 7.67811 1.65985 0.000470 -0.017060 0.000286 5.77267 0.81621 2.53088 0.002987 -0.015431 -0.029255 6.71537 2.57148 1.67677 0.000038 -0.012475 0.000982 5.77530 5.68547 2.53725 0.013477 0.018499 -0.012946 6.76885 7.42156 1.66092 0.003564 -0.020139 0.001836 5.99728 2.19309 13.07420 0.045899 -0.038062 -0.070913 0.79167 0.12117 14.51202 -0.007956 0.009599 0.008934 7.47869 8.33878 16.27220 -0.020876 0.030498 0.001028 1.46251 2.63277 15.83387 0.000274 -0.000236 0.000913 1.23031 5.95171 15.55520 0.152945 -0.028007 0.081511 7.07558 5.19713 17.97141 -0.458646 0.085784 -0.095418 4.52875 6.15854 18.68462 0.989337 -0.483401 0.330165 3.56552 6.66818 17.65669 -0.080141 0.053383 0.813430 ----------------------------------------------------------------------------------- total drift: 0.068162 0.108681 0.024990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9859921671 eV energy without entropy= -846.9975880118 energy(sigma->0) = -846.98985745 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.471 1.998 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.619 0.956 0.482 2.057 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.114 13 0.619 0.975 0.508 2.102 14 0.621 0.978 0.509 2.108 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.951 0.475 2.046 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.944 29 0.623 0.957 0.475 2.055 30 0.629 0.984 0.501 2.114 31 0.623 0.964 0.486 2.073 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 1.235 3.002 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 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.004 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 1.234 2.984 0.005 4.223 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.235 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.950 0.006 4.197 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 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.957 0.007 4.204 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 2.976 0.005 4.210 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.988 0.006 4.234 93 1.231 3.007 0.005 4.242 94 1.237 2.970 0.006 4.213 95 1.233 2.996 0.005 4.234 96 1.245 2.987 0.010 4.242 97 1.243 2.959 0.011 4.212 98 1.245 2.958 0.011 4.214 99 1.242 2.962 0.010 4.215 100 1.238 2.953 0.010 4.201 101 1.251 2.936 0.016 4.203 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 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 0.150 0.006 0.000 0.157 115 0.148 0.006 0.000 0.154 116 0.162 0.006 0.000 0.169 117 0.151 0.005 0.000 0.157 -------------------------------------------------- tot 108.13 239.32 16.12 363.56 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1044.145 User time (sec): 864.351 System time (sec): 179.793 Elapsed time (sec): 1045.700 Maximum memory used (kb): 945284. Average memory used (kb): N/A Minor page faults: 297851 Major page faults: 0 Voluntary context switches: 23141