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 2025.07.01 08:58:28 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 0.087 0.608- 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 1.60 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- 39 1.64 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 0.335 0.588 0.620- 39 1.62 99 1.63 51 1.64 94 1.67 11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.540- 51 1.62 55 1.63 57 1.63 59 1.64 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 0.122 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 0.820 0.656 0.650- 92 1.63 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 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.570 0.511 0.695- 92 1.63 94 1.64 95 1.64 100 1.64 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 0.361 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 1.68 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 0.637- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.896 0.230 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 0.384 0.688 0.567- 14 1.62 10 1.64 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.945 0.591- 3 1.62 14 1.63 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 26 1.62 14 1.63 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.861 0.519- 14 1.64 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 0.921 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 0.786 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 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.662- 30 1.62 3 1.65 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 0.843 0.718 0.585- 28 1.64 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 0.979 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 1.67 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 0.672 0.578 0.646- 24 1.63 31 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.424 0.586 0.680- 31 1.64 10 1.67 95 0.569 0.343 0.690- 30 1.62 31 1.64 96 0.540 0.263 0.580- 110 0.98 30 1.65 97 0.828 0.777 0.698- 112 0.97 24 1.64 98 0.122 0.366 0.674- 113 0.98 29 1.62 99 0.181 0.644 0.632- 114 0.97 10 1.63 100 0.624 0.540 0.760- 115 0.97 31 1.64 101 0.382 0.680 0.795- 116 0.97 117 0.98 102 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 0.616 0.225 0.558- 96 0.98 111 0.081 0.013 0.619- 45 0.98 112 0.768 0.856 0.695- 97 0.97 113 0.150 0.270 0.676- 98 0.98 114 0.127 0.610 0.665- 99 0.97 115 0.723 0.534 0.766- 100 0.97 116 0.468 0.631 0.799- 101 0.97 117 0.366 0.684 0.754- 101 0.98 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 0.301864960 0.087334890 0.608391420 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345404650 0.345198150 0.536347430 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.335059370 0.588450510 0.619554480 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347049950 0.837047190 0.539570600 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814322690 0.121529040 0.616721780 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839023480 0.352899810 0.535881920 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.819546950 0.655697290 0.649767170 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842254020 0.856138370 0.544356070 0.965607400 0.386081780 0.651077310 0.542666340 0.214046480 0.647857060 0.570474470 0.510777410 0.694507820 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.299365150 0.185857450 0.551815150 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360582280 0.434948140 0.595153940 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199021940 0.407022010 0.513297510 0.267386660 0.070075480 0.356091680 0.151021720 0.069722480 0.637329220 0.014060210 0.144516440 0.335923740 0.896236910 0.230237960 0.658576060 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.384280720 0.688371970 0.566800440 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376767090 0.944719660 0.591118580 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.188007080 0.861021180 0.519404040 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.920641380 0.535690460 0.679716720 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785635220 0.200834240 0.556109150 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924309910 0.427963550 0.585802030 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706396340 0.435361800 0.514290170 0.758857240 0.097326340 0.359627710 0.667818850 0.097617400 0.650342140 0.508313220 0.185781620 0.337721450 0.393016910 0.149860920 0.661588380 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.842657700 0.718319360 0.584814500 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.887358160 0.978554070 0.593587790 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693651000 0.905896630 0.519077490 0.776272950 0.621851440 0.359577360 0.671948390 0.577556820 0.646464950 0.520238550 0.681272050 0.334016810 0.423612370 0.585511720 0.680413530 0.569133040 0.342897540 0.689808630 0.539883950 0.263094820 0.580347110 0.827637450 0.776609310 0.698214890 0.121693610 0.366172880 0.673651660 0.180742990 0.644401640 0.632416230 0.624476990 0.539607710 0.759923170 0.382279150 0.680350960 0.794906380 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 0.615853530 0.224813510 0.557822770 0.080861270 0.012507220 0.619419810 0.767663020 0.855900660 0.694629180 0.150136260 0.269973870 0.675790060 0.127452200 0.610328240 0.664535910 0.723109430 0.534324240 0.766222150 0.467787180 0.631256600 0.798904240 0.366046230 0.683627360 0.753688030 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 0.30186496 0.08733489 0.60839142 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34540465 0.34519815 0.53634743 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33505937 0.58845051 0.61955448 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34704995 0.83704719 0.53957060 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81432269 0.12152904 0.61672178 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83902348 0.35289981 0.53588192 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81954695 0.65569729 0.64976717 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84225402 0.85613837 0.54435607 0.96560740 0.38608178 0.65107731 0.54266634 0.21404648 0.64785706 0.57047447 0.51077741 0.69450782 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29936515 0.18585745 0.55181515 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36058228 0.43494814 0.59515394 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19902194 0.40702201 0.51329751 0.26738666 0.07007548 0.35609168 0.15102172 0.06972248 0.63732922 0.01406021 0.14451644 0.33592374 0.89623691 0.23023796 0.65857606 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38428072 0.68837197 0.56680044 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37676709 0.94471966 0.59111858 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18800708 0.86102118 0.51940404 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92064138 0.53569046 0.67971672 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78563522 0.20083424 0.55610915 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92430991 0.42796355 0.58580203 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70639634 0.43536180 0.51429017 0.75885724 0.09732634 0.35962771 0.66781885 0.09761740 0.65034214 0.50831322 0.18578162 0.33772145 0.39301691 0.14986092 0.66158838 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84265770 0.71831936 0.58481450 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88735816 0.97855407 0.59358779 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69365100 0.90589663 0.51907749 0.77627295 0.62185144 0.35957736 0.67194839 0.57755682 0.64646495 0.52023855 0.68127205 0.33401681 0.42361237 0.58551172 0.68041353 0.56913304 0.34289754 0.68980863 0.53988395 0.26309482 0.58034711 0.82763745 0.77660931 0.69821489 0.12169361 0.36617288 0.67365166 0.18074299 0.64440164 0.63241623 0.62447699 0.53960771 0.75992317 0.38227915 0.68035096 0.79490638 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 0.61585353 0.22481351 0.55782277 0.08086127 0.01250722 0.61941981 0.76766302 0.85590066 0.69462918 0.15013626 0.26997387 0.67579006 0.12745220 0.61032824 0.66453591 0.72310943 0.53432424 0.76622215 0.46778718 0.63125660 0.79890424 0.36604623 0.68362736 0.75368803 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.94146877 0.85101912 14.25319950 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36573344 3.36372124 12.56537596 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26492572 5.73405007 14.51472410 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38176577 8.15645567 12.64088735 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93502087 1.18421786 14.44836051 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17571328 3.43876868 12.55447014 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.98592774 6.38932422 15.22253733 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20719269 8.34248624 12.75299981 9.40918750 3.76210441 15.25323087 5.28791447 2.08573740 15.17778789 5.55888579 4.97717853 16.27070696 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91710982 1.81105447 12.92774875 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.51362912 4.23827386 13.94307606 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93933347 3.96615271 12.02536981 2.60550118 0.68283790 8.34240193 1.47160397 0.67939816 14.93114502 0.13700719 1.40821444 7.86991389 8.73321925 2.24351236 15.42890919 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.74455431 6.70771675 13.27881933 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67133909 9.20565068 13.84853693 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83200115 8.39006590 12.16843164 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.97102421 5.21993926 15.92418581 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65548099 1.95699310 13.02834721 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00677154 4.17021378 13.72398250 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88335198 4.24230469 12.04862553 7.39454778 0.94837900 8.42524291 6.50744058 0.95121518 15.23600755 4.95316668 1.81031556 7.91203006 3.82968254 1.46029276 15.49948086 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.21112628 6.99953371 13.70084697 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64670187 9.53534400 13.90638480 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75915731 8.82734665 12.16078133 7.56425203 6.05951942 8.42406333 6.54768014 5.62789847 15.14517398 5.06937091 6.63853286 7.82523894 4.12781449 5.70541356 15.94051045 5.54581446 3.34130336 16.16061584 5.26080197 2.56368012 13.59618638 8.06476416 7.56752963 16.35755501 1.18582148 3.56810572 15.78209552 1.76121753 6.27925579 14.81604506 6.08510362 5.25811020 17.80323685 3.72505037 6.62955747 18.62281230 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 6.00107387 2.19065478 13.06849335 0.78793809 0.12187435 14.51156909 7.48035412 8.34016992 16.27355015 1.46297576 2.63071178 15.83219327 1.24193502 5.94723368 15.56853465 7.04620968 5.20662638 17.95080734 4.55826797 6.15116631 18.71647289 3.56687160 6.66148376 17.65716199 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1346 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) : 0.4233251E+04 (-0.2386539E+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 = 45922.01672521 -Hartree energ DENC = -76026.48473961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94333373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00347708 eigenvalues EBANDS = -1935.28746058 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.25125224 eV energy without entropy = 4233.24777515 energy(sigma->0) = 4233.25009321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663788E+04 (-0.4562734E+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 = 45922.01672521 -Hartree energ DENC = -76026.48473961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94333373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02099202 eigenvalues EBANDS = -6599.09271936 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.53649160 eV energy without entropy = -430.55748362 energy(sigma->0) = -430.54348894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128435E+03 (-0.5106407E+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 = 45922.01672521 -Hartree energ DENC = -76026.48473961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94333373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01286324 eigenvalues EBANDS = -7111.92813079 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.38003181 eV energy without entropy = -943.39289505 energy(sigma->0) = -943.38431956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1219676E+02 (-0.1215143E+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 = 45922.01672521 -Hartree energ DENC = -76026.48473961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94333373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01270793 eigenvalues EBANDS = -7124.12473591 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57679225 eV energy without entropy = -955.58950017 energy(sigma->0) = -955.58102822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4005059E+00 (-0.3999618E+00) number of electron 559.9999691 magnetization augmentation part 51.8939629 magnetization Broyden mixing: rms(total) = 0.81255E+01 rms(broyden)= 0.81198E+01 rms(prec ) = 0.84371E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -76026.48473961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94333373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01266978 eigenvalues EBANDS = -7124.52520366 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.97729814 eV energy without entropy = -955.98996792 energy(sigma->0) = -955.98152140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081056E+03 (-0.4709086E+02) number of electron 559.9999744 magnetization augmentation part 42.2521073 magnetization Broyden mixing: rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01 rms(prec ) = 0.37967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77330.36332938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.91710502 PAW double counting = 45914.96403016 -45518.34115244 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5772.79384808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.87170271 eV energy without entropy = -847.88329853 energy(sigma->0) = -847.87556798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4648480E+00 (-0.1443212E+01) number of electron 559.9999745 magnetization augmentation part 41.5720687 magnetization Broyden mixing: rms(total) = 0.14617E+01 rms(broyden)= 0.14614E+01 rms(prec ) = 0.14896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.2788 1.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77537.65349304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.08130271 PAW double counting = 65584.34833083 -65187.40275144 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.52573581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.40685469 eV energy without entropy = -847.41845054 energy(sigma->0) = -847.41071997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3332180E+00 (-0.9597648E-01) number of electron 559.9999744 magnetization augmentation part 41.7847386 magnetization Broyden mixing: rms(total) = 0.59325E+00 rms(broyden)= 0.59323E+00 rms(prec ) = 0.61048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 1.0864 1.0864 2.5001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77633.54961615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.04603271 PAW double counting = 75623.98138188 -75227.09710094 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.19982628 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07363673 eV energy without entropy = -847.08523258 energy(sigma->0) = -847.07750201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4489440E-01 (-0.4086095E-01) number of electron 559.9999744 magnetization augmentation part 41.7105145 magnetization Broyden mixing: rms(total) = 0.85649E-01 rms(broyden)= 0.85604E-01 rms(prec ) = 0.96082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 2.5211 1.0380 1.0380 1.4108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77756.53772568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95136779 PAW double counting = 83464.47309021 -83068.16418724 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.49677947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02874233 eV energy without entropy = -847.04033818 energy(sigma->0) = -847.03260761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.7175008E-02 (-0.7321973E-02) number of electron 559.9999744 magnetization augmentation part 41.6667166 magnetization Broyden mixing: rms(total) = 0.59439E-01 rms(broyden)= 0.59409E-01 rms(prec ) = 0.67498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 2.5540 1.6620 1.0270 1.0270 0.6455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77779.48358078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51117418 PAW double counting = 83028.74700244 -82632.40226298 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.15374224 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03591734 eV energy without entropy = -847.04751318 energy(sigma->0) = -847.03978262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1431416E-03 (-0.6683964E-03) number of electron 559.9999744 magnetization augmentation part 41.6804599 magnetization Broyden mixing: rms(total) = 0.33964E-01 rms(broyden)= 0.33961E-01 rms(prec ) = 0.42621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.5067 2.2239 1.0334 1.0334 1.0129 1.0129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77789.70446616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61058042 PAW double counting = 82821.00727410 -82424.58215314 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5334.11278776 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03606048 eV energy without entropy = -847.04765633 energy(sigma->0) = -847.03992576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1613963E-02 (-0.6961348E-03) number of electron 559.9999744 magnetization augmentation part 41.6808434 magnetization Broyden mixing: rms(total) = 0.11857E-01 rms(broyden)= 0.11845E-01 rms(prec ) = 0.20863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 2.9415 2.5215 1.1452 1.1452 0.9011 0.9230 0.9230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77806.10032953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74972814 PAW double counting = 82502.77781732 -82106.28807754 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.92230489 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03767444 eV energy without entropy = -847.04927029 energy(sigma->0) = -847.04153972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3491902E-02 (-0.4370042E-03) number of electron 559.9999744 magnetization augmentation part 41.6860741 magnetization Broyden mixing: rms(total) = 0.13469E-01 rms(broyden)= 0.13463E-01 rms(prec ) = 0.17570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 3.1209 2.5430 1.1417 1.1417 1.1444 1.1444 0.8936 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77818.46236558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81918625 PAW double counting = 82398.29016582 -82001.75065658 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5305.68298830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04116634 eV energy without entropy = -847.05276219 energy(sigma->0) = -847.04503163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4099094E-02 (-0.2915366E-03) number of electron 559.9999744 magnetization augmentation part 41.6859111 magnetization Broyden mixing: rms(total) = 0.94413E-02 rms(broyden)= 0.94330E-02 rms(prec ) = 0.12266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 3.4528 2.4704 2.0888 1.1324 1.1324 0.9038 1.0359 1.0147 1.0147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77825.61504248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84384563 PAW double counting = 82445.84840055 -82049.30704414 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.56091705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04526544 eV energy without entropy = -847.05686128 energy(sigma->0) = -847.04913072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4652715E-02 (-0.1123969E-03) number of electron 559.9999744 magnetization augmentation part 41.6835239 magnetization Broyden mixing: rms(total) = 0.34232E-02 rms(broyden)= 0.34171E-02 rms(prec ) = 0.54049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 4.7554 2.7564 2.4932 1.0874 1.0874 1.0742 1.0742 0.9091 0.9091 0.8811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77833.56561292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87921112 PAW double counting = 82538.71557391 -82142.18271027 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5290.64187204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04991815 eV energy without entropy = -847.06151400 energy(sigma->0) = -847.05378344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2433304E-02 (-0.4352532E-04) number of electron 559.9999744 magnetization augmentation part 41.6823829 magnetization Broyden mixing: rms(total) = 0.36961E-02 rms(broyden)= 0.36947E-02 rms(prec ) = 0.43725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 5.3254 2.8296 2.4708 1.0401 1.0401 1.2476 1.0173 1.0173 1.0973 0.9458 0.8653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77837.97583357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88416137 PAW double counting = 82561.89533183 -82165.36647662 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5286.23502652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05235146 eV energy without entropy = -847.06394730 energy(sigma->0) = -847.05621674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1083467E-02 (-0.2146120E-04) number of electron 559.9999744 magnetization augmentation part 41.6824647 magnetization Broyden mixing: rms(total) = 0.25309E-02 rms(broyden)= 0.25290E-02 rms(prec ) = 0.29957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7113 5.6276 2.8231 2.4593 1.3624 1.2233 1.2233 1.0065 1.0065 1.0513 1.0513 0.8503 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77839.14749706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87888191 PAW double counting = 82545.64253283 -82149.11443088 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.05841378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05343492 eV energy without entropy = -847.06503077 energy(sigma->0) = -847.05730021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) :-0.6754135E-03 (-0.3010767E-05) number of electron 559.9999744 magnetization augmentation part 41.6827552 magnetization Broyden mixing: rms(total) = 0.13739E-02 rms(broyden)= 0.13737E-02 rms(prec ) = 0.17499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8575 6.7916 3.1791 2.5016 2.5016 0.9726 0.9726 1.1796 1.1796 0.8742 1.0312 1.0312 0.9660 0.9660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77839.80562296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87569889 PAW double counting = 82535.40060188 -82138.87292823 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.39735198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05411034 eV energy without entropy = -847.06570619 energy(sigma->0) = -847.05797562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5660962E-03 (-0.4130721E-05) number of electron 559.9999744 magnetization augmentation part 41.6830990 magnetization Broyden mixing: rms(total) = 0.69641E-03 rms(broyden)= 0.69562E-03 rms(prec ) = 0.85242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8517 7.0729 3.4081 2.6058 2.4869 0.9897 0.9897 1.2014 1.2014 1.0232 1.0232 1.0930 1.0930 0.8678 0.8678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77840.52773735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87302998 PAW double counting = 82528.37524206 -82131.84833375 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.67236942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05467643 eV energy without entropy = -847.06627228 energy(sigma->0) = -847.05854172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.1021426E-03 (-0.3028189E-05) number of electron 559.9999744 magnetization augmentation part 41.6828323 magnetization Broyden mixing: rms(total) = 0.65012E-03 rms(broyden)= 0.64904E-03 rms(prec ) = 0.72938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8177 7.3290 3.5661 2.8138 2.4789 1.2413 1.2413 0.9837 0.9837 1.2237 0.9244 0.9244 1.0291 0.9941 0.8308 0.7007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77840.69003148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87572613 PAW double counting = 82529.87525512 -82133.34836618 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.51285422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05477858 eV energy without entropy = -847.06637442 energy(sigma->0) = -847.05864386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3947419E-04 (-0.3258273E-06) number of electron 559.9999744 magnetization augmentation part 41.6829611 magnetization Broyden mixing: rms(total) = 0.57224E-03 rms(broyden)= 0.57220E-03 rms(prec ) = 0.62040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8287 7.4264 3.7935 2.8197 2.4493 1.7664 1.2041 1.2041 0.9684 0.9684 1.0525 1.0525 0.8785 0.8785 0.8612 0.9677 0.9677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77840.74779163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87571011 PAW double counting = 82529.22102794 -82132.69305499 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.45620153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05481805 eV energy without entropy = -847.06641390 energy(sigma->0) = -847.05868333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2074293E-04 (-0.2064363E-06) number of electron 559.9999744 magnetization augmentation part 41.6830032 magnetization Broyden mixing: rms(total) = 0.26770E-03 rms(broyden)= 0.26761E-03 rms(prec ) = 0.30209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 7.7597 4.6475 2.9370 2.4994 2.2589 0.9887 0.9887 1.1790 1.1790 0.9885 0.9885 1.0285 1.0285 1.0704 1.0158 0.8505 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77840.79660967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87622408 PAW double counting = 82531.62041457 -82135.09186580 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.40849402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05483879 eV energy without entropy = -847.06643464 energy(sigma->0) = -847.05870408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8475661E-05 (-0.1675324E-06) number of electron 559.9999744 magnetization augmentation part 41.6830032 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45922.01672521 -Hartree energ DENC = -77840.85619214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87699539 PAW double counting = 82532.15305710 -82135.62428009 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.34991958 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05484727 eV energy without entropy = -847.06644312 energy(sigma->0) = -847.05871255 -------------------------------------------------------------------------------------------------------- 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 -90.3262 2 -90.3088 3 -90.2488 4 -89.9508 5 -90.0932 6 -90.2238 7 -90.4524 8 -90.1966 9 -90.2504 10 -90.2895 11 -89.9221 12 -90.4690 13 -90.2108 14 -90.4026 15 -90.4700 16 -90.2909 17 -91.2161 18 -89.9654 19 -90.4123 20 -90.1955 21 -90.4985 22 -90.2567 23 -90.1812 24 -90.6927 25 -89.9433 26 -90.6011 27 -90.1890 28 -91.2273 29 -90.8243 30 -90.6612 31 -90.5503 32 -75.4345 33 -76.3417 34 -76.1575 35 -76.0280 36 -76.4491 37 -76.1416 38 -76.1493 39 -75.9764 40 -76.0609 41 -76.2553 42 -76.0697 43 -75.7461 44 -76.2083 45 -76.3471 46 -76.2101 47 -76.7908 48 -75.4636 49 -75.9966 50 -76.1086 51 -76.2084 52 -76.4145 53 -76.2243 54 -76.1652 55 -76.2251 56 -76.0481 57 -76.3511 58 -76.0489 59 -76.3745 60 -76.1323 61 -76.0836 62 -76.5617 63 -75.4645 64 -76.5284 65 -76.1396 66 -76.9694 67 -76.5023 68 -76.4454 69 -76.1237 70 -76.6304 71 -76.0718 72 -76.3963 73 -76.0565 74 -76.5701 75 -76.2859 76 -76.8070 77 -76.3010 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.024298 0.082406 0.049205 3.64319 1.18663 7.19093 -0.076982 -0.052283 -0.087639 2.94147 0.85102 14.25320 0.002341 -0.009468 -0.016240 0.98016 3.85214 3.50165 -0.002808 -0.024416 -0.040413 0.91191 3.70066 10.83196 -0.038109 0.524745 -0.573174 3.42637 3.59238 5.35134 -0.006204 0.014027 -0.093964 3.36573 3.36372 12.56538 0.025374 -0.037726 -0.040962 1.25716 6.12920 8.94385 -0.104704 -0.221272 0.217624 3.70061 6.06168 7.17946 -0.040001 -0.001041 0.029838 3.26493 5.73405 14.51472 -0.028950 -0.016581 -0.058840 1.10768 8.70983 3.42919 -0.002361 -0.006569 -0.051370 0.86185 8.51466 10.85531 0.467164 -0.227910 -0.001158 3.50580 8.47334 5.34819 -0.024891 -0.027045 -0.097460 3.38177 8.15646 12.64089 0.024871 0.052136 -0.053688 6.08976 1.66641 9.05526 0.026975 -0.049185 -0.234261 8.47391 0.94253 7.21552 0.071370 -0.037395 -0.124054 7.93502 1.18422 14.44836 -0.004123 0.013866 0.024551 5.81565 3.57445 3.47499 0.049714 -0.007850 -0.025953 5.84833 4.11701 10.79491 -0.271580 0.856325 -0.209928 8.25403 3.36542 5.37144 0.011216 0.063343 -0.101320 8.17571 3.43877 12.55447 0.021312 0.035917 0.000142 6.16166 6.59339 9.01815 -0.056715 -0.084902 0.095901 8.53625 5.87040 7.14229 0.060325 0.020081 0.009536 7.98593 6.38932 15.22254 -0.097819 -0.045751 0.029276 5.88685 8.45173 3.45303 0.041158 0.001409 -0.013806 5.75108 8.99104 10.84739 0.352902 -0.649635 0.563475 8.35242 8.26439 5.29994 0.008732 0.012747 -0.124313 8.20719 8.34249 12.75300 0.024070 -0.015121 0.044528 9.40919 3.76210 15.25323 -0.003081 0.035615 -0.023982 5.28791 2.08574 15.17779 0.082729 0.065274 0.025450 5.55889 4.97718 16.27071 0.187772 -0.088746 -0.061772 0.69799 0.14651 2.41642 -0.012568 -0.017605 0.024922 0.79461 0.27824 10.26788 -0.110438 -0.021707 -0.010887 2.93808 2.34424 6.28344 0.006147 0.004457 0.041093 2.91711 1.81105 12.92775 -0.037390 0.025211 -0.034741 1.50512 2.61629 2.51596 0.002281 0.039189 0.015275 1.52236 2.69321 9.71735 -0.028985 -0.162517 -0.061452 4.07524 4.76882 6.27120 0.021153 -0.067328 -0.001982 3.51363 4.23827 13.94308 -0.010613 0.058711 0.000116 4.53334 3.00847 4.30796 0.030234 -0.021513 0.016671 4.37021 3.65170 11.25589 -0.517615 -0.662241 1.222195 2.17067 4.24195 4.54961 -0.035953 0.020081 0.024920 1.93933 3.96615 12.02537 0.032135 0.010696 0.022636 2.60550 0.68284 8.34240 0.019363 -0.005131 -0.007861 1.47160 0.67940 14.93115 -0.041684 -0.004955 0.002571 0.13701 1.40821 7.86991 -0.031855 0.025347 -0.014767 8.73322 2.24351 15.42891 -0.003916 -0.018212 0.022525 0.49536 5.06854 2.56549 -0.005954 -0.018780 0.028108 0.69133 5.13438 10.09884 -0.285488 0.166374 -0.469388 3.00486 7.23003 6.27931 -0.013258 0.047175 -0.001774 3.74455 6.70772 13.27882 0.069618 -0.001647 0.015526 1.61609 7.42942 2.49391 0.004010 0.005612 0.026987 1.40408 7.58213 9.65039 -0.045690 0.131710 0.026363 4.11017 9.66701 6.28089 0.020116 -0.022060 0.030000 3.67134 9.20565 13.84854 0.004617 -0.015526 -0.012174 4.64460 7.88531 4.34328 0.010331 0.003427 0.038770 4.28641 8.47814 11.32577 0.099228 -0.121760 0.092128 2.27596 9.10900 4.49739 -0.010889 0.024240 0.040370 1.83200 8.39007 12.16843 0.032451 -0.099590 -0.001842 2.70045 5.62431 8.39224 0.062961 0.019205 -0.063175 0.28041 6.25708 7.65577 -0.012282 0.062623 -0.074524 8.97102 5.21994 15.92419 0.059062 0.006084 0.018275 5.43753 9.62382 2.44379 0.010859 -0.012901 0.018372 5.60880 0.78033 10.33861 0.070414 -0.059595 0.255214 7.96584 1.89758 6.00423 -0.025522 0.021036 0.046632 7.65548 1.95699 13.02835 0.007858 0.026782 -0.010579 6.33914 2.30596 2.53196 -0.011876 0.025536 0.011512 6.42018 3.16217 9.60558 0.083646 -0.053580 0.201241 8.56655 4.33340 6.63840 -0.011224 -0.085660 -0.026680 9.00677 4.17021 13.72398 0.037377 -0.024059 -0.006577 9.50238 3.20729 4.35038 0.047678 -0.033428 0.008491 9.22310 3.17975 11.40751 1.093145 -0.325757 -1.720687 6.98005 3.94776 4.55312 -0.040068 0.011683 0.020527 6.88335 4.24230 12.04863 0.011010 -0.000239 0.001248 7.39455 0.94838 8.42524 -0.093809 0.025218 0.088646 6.50744 0.95122 15.23601 -0.003604 -0.054153 -0.045348 4.95317 1.81032 7.91203 0.079980 0.016589 0.096735 3.82968 1.46029 15.49948 -0.027293 0.004178 -0.035084 5.40081 4.76328 2.47208 -0.007263 -0.004337 -0.003081 5.72889 5.64051 10.25825 -0.195847 0.061991 -0.330166 8.05086 6.77733 5.88571 -0.033122 0.037980 0.012220 8.21113 6.99953 13.70085 0.088835 0.024569 -0.025329 6.37924 7.16884 2.51406 0.010805 0.019286 0.019408 6.31915 8.09314 9.62248 -0.005756 0.128053 -0.042791 8.66875 9.20291 6.59193 0.011724 -0.020070 0.027902 8.64670 9.53534 13.90638 0.030295 -0.023445 -0.026348 9.59971 8.13111 4.27945 0.059007 -0.028408 0.026407 9.12757 8.07245 11.38136 -0.650373 0.465720 1.584854 7.08244 8.86113 4.48485 -0.048791 0.037603 0.006842 6.75916 8.82735 12.16078 -0.007304 0.009065 -0.007137 7.56425 6.05952 8.42406 -0.024595 -0.006053 0.003624 6.54768 5.62790 15.14517 -0.013279 -0.077169 -0.113984 5.06937 6.63853 7.82524 0.013631 0.021528 -0.038630 4.12781 5.70541 15.94051 -0.150441 0.045608 -0.136347 5.54581 3.34130 16.16062 0.088563 0.058519 -0.083703 5.26080 2.56368 13.59619 -0.028482 -0.098563 -0.049900 8.06476 7.56753 16.35756 -0.014701 -0.033801 -0.048928 1.18582 3.56811 15.78210 0.018676 -0.008472 -0.008182 1.76122 6.27926 14.81605 -0.042117 0.080917 0.078289 6.08510 5.25811 17.80324 -0.224073 0.233541 -0.112098 3.72505 6.62956 18.62281 -0.727909 0.456508 0.058304 1.00570 1.09031 2.51267 0.003190 -0.016409 -0.014438 1.94674 2.90037 1.69924 0.007442 -0.015820 -0.006536 0.93543 5.96285 2.56643 0.010355 0.011484 -0.012850 2.04724 7.67811 1.65985 0.000260 -0.016892 0.000595 5.77267 0.81621 2.53088 0.002845 -0.015514 -0.028961 6.71537 2.57148 1.67677 0.000044 -0.012502 0.001495 5.77530 5.68547 2.53725 0.013368 0.018582 -0.012467 6.76885 7.42156 1.66092 0.003602 -0.019885 0.002406 6.00107 2.19065 13.06849 0.022304 -0.030564 -0.065667 0.78794 0.12187 14.51157 -0.032722 -0.016045 -0.006098 7.48035 8.34017 16.27355 0.022847 -0.049677 -0.006785 1.46298 2.63071 15.83219 0.016830 -0.018599 0.003542 1.24194 5.94723 15.56853 0.124689 -0.050976 0.126814 7.04621 5.20663 17.95081 -0.116212 0.069594 0.024653 4.55827 6.15117 18.71647 0.433454 -0.178878 -0.026260 3.56687 6.66148 17.65716 0.118525 -0.084683 0.315555 ----------------------------------------------------------------------------------- total drift: 0.080452 0.100606 0.012978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.0548472692 eV energy without entropy= -847.0664431172 energy(sigma->0) = -847.05871255 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.988 0.504 2.123 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.150 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.962 0.487 2.071 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.621 0.977 0.508 2.106 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.954 0.478 2.052 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 1.031 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.469 2.032 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.501 2.083 27 0.617 0.981 0.518 2.116 28 0.602 0.901 0.441 1.944 29 0.624 0.959 0.476 2.059 30 0.629 0.980 0.496 2.105 31 0.624 0.967 0.488 2.079 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 2.979 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.242 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 1.237 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.962 0.006 4.204 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 2.986 0.005 4.226 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 4.237 56 1.235 2.991 0.006 4.231 57 1.233 2.996 0.005 4.234 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.227 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.196 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 2.996 0.007 4.244 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 2.955 0.007 4.203 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 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.975 0.005 4.209 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 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.961 0.006 4.205 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 1.240 2.986 0.006 4.232 93 1.231 3.007 0.005 4.242 94 1.237 2.969 0.006 4.212 95 1.233 2.992 0.005 4.231 96 1.245 2.986 0.010 4.241 97 1.243 2.954 0.011 4.208 98 1.245 2.959 0.011 4.215 99 1.241 2.967 0.010 4.218 100 1.239 2.964 0.010 4.213 101 1.247 2.944 0.015 4.207 102 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 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.150 0.006 0.000 0.157 116 0.158 0.006 0.000 0.164 117 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 108.13 239.33 16.12 363.58 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1029.459 User time (sec): 848.550 System time (sec): 180.908 Elapsed time (sec): 1030.699 Maximum memory used (kb): 942996. Average memory used (kb): N/A Minor page faults: 304597 Major page faults: 0 Voluntary context switches: 22755