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 2025.07.02 00:10:20 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 0.301 0.088 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 1.67 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 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 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 0.539- 51 1.62 57 1.62 55 1.62 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 0.815 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 0.840 0.354 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 0.821 0.654 0.649- 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 1.67 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.967 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.572 0.511 0.692- 92 1.63 94 1.64 100 1.64 95 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 0.297 0.186 0.551- 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 0.360 0.435 0.594- 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 0.408 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.150 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 0.231 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 0.386 0.689 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 0.376 0.945 0.591- 3 1.62 14 1.62 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.857 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 0.922 0.535 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.786 0.202 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 0.926 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 0.707 0.436 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.151 0.661- 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 0.847 0.719 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 0.889 0.979 0.593- 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 1.67 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.675 0.573 0.643- 24 1.63 31 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.425 0.585 0.679- 31 1.64 10 1.66 95 0.573 0.343 0.688- 30 1.62 31 1.64 96 0.538 0.258 0.579- 110 0.98 30 1.65 97 0.826 0.774 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.183 0.647 0.634- 114 0.97 10 1.63 100 0.620 0.550 0.757- 115 0.97 31 1.64 101 0.384 0.679 0.797- 116 0.98 117 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 0.223 0.557- 96 0.98 111 0.079 0.012 0.619- 45 0.98 112 0.768 0.854 0.694- 97 0.97 113 0.151 0.269 0.675- 98 0.98 114 0.136 0.609 0.668- 99 0.97 115 0.717 0.540 0.766- 100 0.97 116 0.473 0.635 0.802- 101 0.98 117 0.371 0.677 0.756- 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 0.300698380 0.087695570 0.607990160 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345194790 0.344562960 0.535954240 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.335170530 0.589064030 0.618859710 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347329710 0.836892050 0.539376540 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.815051770 0.121952260 0.616731240 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839620900 0.353973130 0.535981060 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.820910140 0.653937690 0.648955050 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842992330 0.856724610 0.544331050 0.966724080 0.386125940 0.651029250 0.543402380 0.212906350 0.646989690 0.571922750 0.510791900 0.691793760 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.296894300 0.185760860 0.551272420 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360130600 0.435494340 0.594478060 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199122160 0.407593220 0.513104220 0.267386660 0.070075480 0.356091680 0.149701440 0.069795060 0.636843250 0.014060210 0.144516440 0.335923740 0.895681920 0.230893810 0.658898000 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386368950 0.688953650 0.566750870 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.375750970 0.945048310 0.590820430 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187998280 0.856742750 0.519213220 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922243220 0.535379290 0.679856120 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786139260 0.202112600 0.556358840 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.926337710 0.428138530 0.585679950 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706524590 0.435698230 0.514324620 0.758857240 0.097326340 0.359627710 0.668006230 0.095837500 0.649726350 0.508313220 0.185781620 0.337721450 0.392594880 0.151063080 0.660972200 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.846592720 0.718703540 0.584550260 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888582060 0.979288330 0.593352050 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693854250 0.905848680 0.519108800 0.776272950 0.621851440 0.359577360 0.674842190 0.572985880 0.643182380 0.520238550 0.681272050 0.334016810 0.424777080 0.585372170 0.678956250 0.573405870 0.342683130 0.688239110 0.538192420 0.258255540 0.578977260 0.825911950 0.773617680 0.697910690 0.123093970 0.365250020 0.673110170 0.182602040 0.646703670 0.634366570 0.620167510 0.550085910 0.756834660 0.384312660 0.679115900 0.797331560 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 0.616324690 0.223407000 0.556693660 0.079190760 0.012272010 0.619219200 0.768009140 0.854302720 0.694305590 0.150775640 0.268886050 0.675446300 0.135872310 0.609004040 0.667592690 0.717161000 0.540143600 0.765609040 0.473369950 0.634569890 0.801628970 0.371393120 0.676579970 0.756053100 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 0.30069838 0.08769557 0.60799016 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34519479 0.34456296 0.53595424 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33517053 0.58906403 0.61885971 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34732971 0.83689205 0.53937654 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81505177 0.12195226 0.61673124 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83962090 0.35397313 0.53598106 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82091014 0.65393769 0.64895505 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84299233 0.85672461 0.54433105 0.96672408 0.38612594 0.65102925 0.54340238 0.21290635 0.64698969 0.57192275 0.51079190 0.69179376 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29689430 0.18576086 0.55127242 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36013060 0.43549434 0.59447806 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19912216 0.40759322 0.51310422 0.26738666 0.07007548 0.35609168 0.14970144 0.06979506 0.63684325 0.01406021 0.14451644 0.33592374 0.89568192 0.23089381 0.65889800 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38636895 0.68895365 0.56675087 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37575097 0.94504831 0.59082043 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18799828 0.85674275 0.51921322 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92224322 0.53537929 0.67985612 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78613926 0.20211260 0.55635884 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92633771 0.42813853 0.58567995 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70652459 0.43569823 0.51432462 0.75885724 0.09732634 0.35962771 0.66800623 0.09583750 0.64972635 0.50831322 0.18578162 0.33772145 0.39259488 0.15106308 0.66097220 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84659272 0.71870354 0.58455026 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88858206 0.97928833 0.59335205 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69385425 0.90584868 0.51910880 0.77627295 0.62185144 0.35957736 0.67484219 0.57298588 0.64318238 0.52023855 0.68127205 0.33401681 0.42477708 0.58537217 0.67895625 0.57340587 0.34268313 0.68823911 0.53819242 0.25825554 0.57897726 0.82591195 0.77361768 0.69791069 0.12309397 0.36525002 0.67311017 0.18260204 0.64670367 0.63436657 0.62016751 0.55008591 0.75683466 0.38431266 0.67911590 0.79733156 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 0.61632469 0.22340700 0.55669366 0.07919076 0.01227201 0.61921920 0.76800914 0.85430272 0.69430559 0.15077564 0.26888605 0.67544630 0.13587231 0.60900404 0.66759269 0.71716100 0.54014360 0.76560904 0.47336995 0.63456989 0.80162897 0.37139312 0.67657997 0.75605310 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.93010124 0.85453370 14.24379891 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36368850 3.35753174 12.55616443 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26600890 5.74002841 14.49844725 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38449184 8.15494394 12.63634098 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.94212526 1.18834185 14.44858214 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.18153473 3.44922745 12.55679276 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.99921110 6.37217811 15.20351125 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21438702 8.34819875 12.75241365 9.42006879 3.76253472 15.25210494 5.29508668 2.07462760 15.15746742 5.57299829 4.97731973 16.20712284 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.89303307 1.81011326 12.91503385 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50922781 4.24359621 13.92724176 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94031005 3.97171877 12.02084147 2.60550118 0.68283790 8.34240193 1.45873874 0.68010540 14.91975987 0.13700719 1.40821444 7.86991389 8.72781125 2.24990317 15.43645150 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76490269 6.71338483 13.27765802 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.66143769 9.20885315 13.84155197 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83191540 8.34837551 12.16396117 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98663305 5.21690712 15.92745163 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.66039251 1.96944985 13.03419687 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.02653107 4.17191884 13.72112245 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88460169 4.24558298 12.04943261 7.39454778 0.94837900 8.42524291 6.50926647 0.93387127 15.22158102 4.95316668 1.81031556 7.91203006 3.82557014 1.47200699 15.48504519 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.24947037 7.00327728 13.69465644 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.65862794 9.54249886 13.90086195 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76113785 8.82687941 12.16151485 7.56425203 6.05951942 8.42406333 6.57587825 5.58335777 15.06827098 5.06937091 6.63853286 7.82523894 4.13916380 5.70405374 15.90636976 5.58745029 3.33921408 16.12384563 5.24431916 2.51652462 13.56409397 8.04795033 7.53837823 16.35042831 1.19946703 3.55911307 15.76940967 1.77933271 6.30168751 14.86173700 6.04311067 5.36021313 17.73088023 3.74486554 6.61752265 18.67962864 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 6.00566500 2.17694930 13.04204092 0.77166011 0.11958239 14.50686927 7.48372682 8.32459908 16.26596918 1.46920608 2.62011171 15.82413977 1.32398327 5.93433025 15.64014791 6.98824628 5.26333208 17.93644359 4.61266827 6.18345207 18.78030699 3.61897341 6.59281173 17.71257009 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4234685E+04 (-0.2386618E+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 = 46174.17269097 -Hartree energ DENC = -76277.66257979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02834482 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01303419 eigenvalues EBANDS = -1934.92616303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.68524356 eV energy without entropy = 4234.67220937 energy(sigma->0) = 4234.68089883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665003E+04 (-0.4563286E+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 = 46174.17269097 -Hartree energ DENC = -76277.66257979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02834482 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01364470 eigenvalues EBANDS = -6599.92967247 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.31765538 eV energy without entropy = -430.33130008 energy(sigma->0) = -430.32220361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5130637E+03 (-0.5108586E+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 = 46174.17269097 -Hartree energ DENC = -76277.66257979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02834482 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01233068 eigenvalues EBANDS = -7112.99206151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.38135844 eV energy without entropy = -943.39368912 energy(sigma->0) = -943.38546866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221374E+02 (-0.1216801E+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 = 46174.17269097 -Hartree energ DENC = -76277.66257979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02834482 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01223450 eigenvalues EBANDS = -7125.20570070 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.59509381 eV energy without entropy = -955.60732831 energy(sigma->0) = -955.59917198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4008437E+00 (-0.4002895E+00) number of electron 559.9999867 magnetization augmentation part 51.8857450 magnetization Broyden mixing: rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01 rms(prec ) = 0.84378E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -76277.66257979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02834482 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01221136 eigenvalues EBANDS = -7125.60652126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.99593751 eV energy without entropy = -956.00814887 energy(sigma->0) = -956.00000796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080221E+03 (-0.4704855E+02) number of electron 559.9999891 magnetization augmentation part 42.2474537 magnetization Broyden mixing: rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01 rms(prec ) = 0.37974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -77581.29364088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.97320194 PAW double counting = 45927.18447250 -45530.55296557 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5774.18641048 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.97388470 eV energy without entropy = -847.98548052 energy(sigma->0) = -847.97774998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4694055E+00 (-0.1440541E+01) number of electron 559.9999891 magnetization augmentation part 41.5672553 magnetization Broyden mixing: rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01 rms(prec ) = 0.14897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.2793 1.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -77789.06053670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.15084805 PAW double counting = 65619.82198801 -65222.86859315 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5577.44964322 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.50447921 eV energy without entropy = -847.51607505 energy(sigma->0) = -847.50834449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3369792E+00 (-0.9581818E-01) number of electron 559.9999891 magnetization augmentation part 41.7800724 magnetization Broyden mixing: rms(total) = 0.59270E+00 rms(broyden)= 0.59268E+00 rms(prec ) = 0.60997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 1.0867 1.0867 2.5009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -77885.28459846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.12321490 PAW double counting = 75680.06728431 -75283.17332923 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.80152936 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.16750003 eV energy without entropy = -847.17909588 energy(sigma->0) = -847.17136531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4694584E-01 (-0.4079057E-01) number of electron 559.9999891 magnetization augmentation part 41.7058044 magnetization Broyden mixing: rms(total) = 0.85545E-01 rms(broyden)= 0.85500E-01 rms(prec ) = 0.96144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 2.5210 1.0378 1.0378 1.4065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78008.51808176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02999390 PAW double counting = 83525.27222163 -83128.95145364 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.85469213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12055419 eV energy without entropy = -847.13215004 energy(sigma->0) = -847.12441948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6564699E-02 (-0.7207158E-02) number of electron 559.9999891 magnetization augmentation part 41.6622344 magnetization Broyden mixing: rms(total) = 0.59270E-01 rms(broyden)= 0.59241E-01 rms(prec ) = 0.67508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 2.5542 1.6654 1.0273 1.0273 0.6500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78031.41946274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58392281 PAW double counting = 83087.55475281 -82691.19799615 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.54979344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12711889 eV energy without entropy = -847.13871474 energy(sigma->0) = -847.13098418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5214619E-04 (-0.6673469E-03) number of electron 559.9999891 magnetization augmentation part 41.6758846 magnetization Broyden mixing: rms(total) = 0.33569E-01 rms(broyden)= 0.33566E-01 rms(prec ) = 0.42432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.5018 2.2495 1.0331 1.0331 1.0128 1.0128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78041.91762953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68652923 PAW double counting = 82876.18778753 -82479.74951435 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5334.23569743 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12706675 eV energy without entropy = -847.13866260 energy(sigma->0) = -847.13093203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.1510948E-02 (-0.7011562E-03) number of electron 559.9999891 magnetization augmentation part 41.6762025 magnetization Broyden mixing: rms(total) = 0.11829E-01 rms(broyden)= 0.11817E-01 rms(prec ) = 0.20921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 2.9537 2.5218 1.1467 1.1467 0.8998 0.9257 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78058.56863340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82637700 PAW double counting = 82556.00706553 -82159.50330748 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.79153715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12857770 eV energy without entropy = -847.14017354 energy(sigma->0) = -847.13244298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3640940E-02 (-0.4415541E-03) number of electron 559.9999891 magnetization augmentation part 41.6814769 magnetization Broyden mixing: rms(total) = 0.13524E-01 rms(broyden)= 0.13519E-01 rms(prec ) = 0.17643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 3.1281 2.5414 1.1436 1.1436 1.1471 1.1471 0.8912 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78071.00237162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89561993 PAW double counting = 82456.86786513 -82060.31486872 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5305.47992117 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13221864 eV energy without entropy = -847.14381448 energy(sigma->0) = -847.13608392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4284713E-02 (-0.2914001E-03) number of electron 559.9999891 magnetization augmentation part 41.6810136 magnetization Broyden mixing: rms(total) = 0.93724E-02 rms(broyden)= 0.93639E-02 rms(prec ) = 0.12216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5953 3.4984 2.4591 2.1602 1.1341 1.1341 0.8995 1.0366 1.0178 1.0178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78078.24105365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92056274 PAW double counting = 82507.80320888 -82111.24961330 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.27106582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13650335 eV energy without entropy = -847.14809920 energy(sigma->0) = -847.14036863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4858833E-02 (-0.1180579E-03) number of electron 559.9999891 magnetization augmentation part 41.6787715 magnetization Broyden mixing: rms(total) = 0.34587E-02 rms(broyden)= 0.34524E-02 rms(prec ) = 0.53429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7111 4.8172 2.7672 2.4891 1.0826 1.0826 1.0808 1.0808 0.9142 0.9142 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78086.43072990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95481246 PAW double counting = 82602.23264905 -82205.68715781 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5290.11239377 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14136218 eV energy without entropy = -847.15295803 energy(sigma->0) = -847.14522746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2338402E-02 (-0.4155989E-04) number of electron 559.9999891 magnetization augmentation part 41.6775602 magnetization Broyden mixing: rms(total) = 0.36461E-02 rms(broyden)= 0.36448E-02 rms(prec ) = 0.43211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7168 5.3388 2.8255 2.4702 1.0319 1.0319 1.2213 1.0206 1.0206 1.1036 0.9605 0.8598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78090.59140137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95891216 PAW double counting = 82621.56502622 -82225.02368414 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.95401126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14370058 eV energy without entropy = -847.15529643 energy(sigma->0) = -847.14756587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1086017E-02 (-0.1970273E-04) number of electron 559.9999891 magnetization augmentation part 41.6776919 magnetization Broyden mixing: rms(total) = 0.24894E-02 rms(broyden)= 0.24878E-02 rms(prec ) = 0.29609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7236 5.6476 2.8196 2.4539 1.2887 1.2887 1.3480 0.9971 0.9971 1.0541 1.0541 0.8669 0.8669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78091.70294517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95372394 PAW double counting = 82605.43823035 -82208.89754056 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.83771297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14478660 eV energy without entropy = -847.15638245 energy(sigma->0) = -847.14865188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) :-0.7273736E-03 (-0.2959150E-05) number of electron 559.9999891 magnetization augmentation part 41.6779699 magnetization Broyden mixing: rms(total) = 0.13192E-02 rms(broyden)= 0.13189E-02 rms(prec ) = 0.16934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8628 6.8345 3.2070 2.5132 2.4810 0.9711 0.9711 1.1761 1.1761 0.8711 1.0288 1.0288 0.9784 0.9784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78092.38527645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95039926 PAW double counting = 82594.69129053 -82198.15106111 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.15232401 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14551397 eV energy without entropy = -847.15710982 energy(sigma->0) = -847.14937926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5404831E-03 (-0.3846155E-05) number of electron 559.9999891 magnetization augmentation part 41.6782880 magnetization Broyden mixing: rms(total) = 0.68685E-03 rms(broyden)= 0.68612E-03 rms(prec ) = 0.84581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8588 7.0708 3.4220 2.6187 2.4861 0.9904 0.9904 1.2309 1.2309 1.0266 1.0266 0.8732 0.8732 1.0915 1.0915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78093.08552980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94797443 PAW double counting = 82588.76914364 -82192.22967303 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.44942750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14605446 eV energy without entropy = -847.15765031 energy(sigma->0) = -847.14991974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1059609E-03 (-0.3004735E-05) number of electron 559.9999891 magnetization augmentation part 41.6780045 magnetization Broyden mixing: rms(total) = 0.65172E-03 rms(broyden)= 0.65065E-03 rms(prec ) = 0.72870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8222 7.3307 3.5636 2.8167 2.4783 1.2536 1.2536 0.9851 0.9851 1.1773 1.0765 0.9030 0.9030 0.9902 0.8084 0.8084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78093.24623788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95077517 PAW double counting = 82589.81828199 -82193.27870571 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.29173179 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14616042 eV energy without entropy = -847.15775627 energy(sigma->0) = -847.15002570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3574416E-04 (-0.3471565E-06) number of electron 559.9999891 magnetization augmentation part 41.6781616 magnetization Broyden mixing: rms(total) = 0.57435E-03 rms(broyden)= 0.57431E-03 rms(prec ) = 0.62185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8271 7.3768 3.7616 2.8213 2.4512 1.7197 1.2256 1.2256 1.0548 1.0548 0.8626 0.8935 0.8935 0.9669 0.9669 0.9794 0.9794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78093.30266886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95046156 PAW double counting = 82589.21133390 -82192.67063433 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.23614623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14619616 eV energy without entropy = -847.15779201 energy(sigma->0) = -847.15006144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1980439E-04 (-0.2032229E-06) number of electron 559.9999891 magnetization augmentation part 41.6781970 magnetization Broyden mixing: rms(total) = 0.26227E-03 rms(broyden)= 0.26217E-03 rms(prec ) = 0.29737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9077 7.8152 4.7013 2.9439 2.4955 2.2469 0.9955 0.9955 1.2219 1.2219 0.9795 0.9795 1.0718 0.8633 0.8633 0.9951 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78093.34980666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95105308 PAW double counting = 82591.52641558 -82194.98518521 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.19015055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14621597 eV energy without entropy = -847.15781182 energy(sigma->0) = -847.15008125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8106930E-05 (-0.1601774E-06) number of electron 559.9999891 magnetization augmentation part 41.6781970 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46174.17269097 -Hartree energ DENC = -78093.41680374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95179545 PAW double counting = 82592.03782627 -82195.49637293 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.12412694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14622407 eV energy without entropy = -847.15781992 energy(sigma->0) = -847.15008936 -------------------------------------------------------------------------------------------------------- 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 -90.3353 2 -90.3129 3 -90.2593 4 -89.9529 5 -90.0731 6 -90.2256 7 -90.4388 8 -90.1808 9 -90.2486 10 -90.2282 11 -89.9241 12 -90.4654 13 -90.2123 14 -90.3820 15 -90.4771 16 -90.2948 17 -91.2228 18 -89.9684 19 -90.4257 20 -90.1972 21 -90.5007 22 -90.2579 23 -90.1788 24 -90.6750 25 -89.9461 26 -90.6144 27 -90.1904 28 -91.2077 29 -90.8005 30 -90.7039 31 -90.5093 32 -75.4369 33 -76.3668 34 -76.1602 35 -76.0209 36 -76.4514 37 -76.1418 38 -76.1496 39 -75.9700 40 -76.0634 41 -76.2670 42 -76.0714 43 -75.7232 44 -76.2137 45 -76.3351 46 -76.2162 47 -76.7895 48 -75.4659 49 -75.9763 50 -76.1081 51 -76.2209 52 -76.4164 53 -76.1933 54 -76.1678 55 -76.2226 56 -76.0501 57 -76.3715 58 -76.0507 59 -76.3706 60 -76.1254 61 -76.0753 62 -76.5104 63 -75.4677 64 -76.5395 65 -76.1424 66 -76.9723 67 -76.5060 68 -76.4525 69 -76.1236 70 -76.6364 71 -76.0738 72 -76.3888 73 -76.0588 74 -76.5742 75 -76.2907 76 -76.8142 77 -76.3064 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.035433 0.104419 0.033594 3.64319 1.18663 7.19093 -0.077719 -0.052458 -0.092288 2.93010 0.85453 14.24380 0.004536 -0.026063 0.005902 0.98016 3.85214 3.50165 -0.002380 -0.023946 -0.039515 0.91191 3.70066 10.83196 -0.069484 0.549369 -0.618667 3.42637 3.59238 5.35134 -0.006059 0.017102 -0.092871 3.36369 3.35753 12.55616 -0.036606 -0.005238 0.041611 1.25716 6.12920 8.94385 -0.109758 -0.201203 0.242823 3.70061 6.06168 7.17946 -0.046990 -0.001822 0.036530 3.26601 5.74003 14.49845 -0.042784 -0.011841 -0.030347 1.10768 8.70983 3.42919 -0.002143 -0.007067 -0.050570 0.86185 8.51466 10.85531 0.461729 -0.362382 -0.023930 3.50580 8.47334 5.34819 -0.026390 -0.030205 -0.096070 3.38449 8.15494 12.63634 -0.021979 0.020460 0.018710 6.08976 1.66641 9.05526 0.031230 -0.047512 -0.241991 8.47391 0.94253 7.21552 0.069511 -0.039769 -0.128422 7.94213 1.18834 14.44858 -0.019821 -0.002155 0.011619 5.81565 3.57445 3.47499 0.049715 -0.007443 -0.024035 5.84833 4.11701 10.79491 -0.242915 0.871943 -0.186788 8.25403 3.36542 5.37144 0.012375 0.066474 -0.099511 8.18153 3.44923 12.55679 -0.005738 0.007374 -0.011899 6.16166 6.59339 9.01815 -0.053811 -0.089336 0.092073 8.53625 5.87040 7.14229 0.070289 0.022628 0.014980 7.99921 6.37218 15.20351 -0.008813 -0.021177 -0.003421 5.88685 8.45173 3.45303 0.040991 0.001556 -0.011874 5.75108 8.99104 10.84739 0.398975 -0.656721 0.586394 8.35242 8.26439 5.29994 0.009466 0.009874 -0.122920 8.21439 8.34820 12.75241 0.004051 -0.068015 0.026248 9.42007 3.76253 15.25210 -0.008100 0.022036 0.020132 5.29509 2.07463 15.15747 0.004905 0.014562 -0.006594 5.57300 4.97732 16.20712 0.060739 0.020590 0.016715 0.69799 0.14651 2.41642 -0.012630 -0.017200 0.024508 0.79461 0.27824 10.26788 -0.083574 -0.046812 0.050166 2.93808 2.34424 6.28344 0.006616 0.002901 0.042100 2.89303 1.81011 12.91503 -0.022023 0.027259 -0.013988 1.50512 2.61629 2.51596 0.002390 0.039148 0.014862 1.52236 2.69321 9.71735 -0.027492 -0.182226 -0.069672 4.07524 4.76882 6.27120 0.022302 -0.069338 -0.004400 3.50923 4.24360 13.92724 0.046694 -0.061698 -0.019066 4.53334 3.00847 4.30796 0.030882 -0.021794 0.015804 4.37021 3.65170 11.25589 -0.451358 -0.657067 1.103886 2.17067 4.24195 4.54961 -0.035958 0.019619 0.024128 1.94031 3.97172 12.02084 0.035406 0.009207 0.014084 2.60550 0.68284 8.34240 0.017351 -0.005914 -0.004018 1.45874 0.68011 14.91976 0.003897 -0.002084 0.019256 0.13701 1.40821 7.86991 -0.029471 0.021831 -0.008149 8.72781 2.24990 15.43645 0.027634 -0.013065 -0.005680 0.49536 5.06854 2.56549 -0.006095 -0.018761 0.027648 0.69133 5.13438 10.09884 -0.299226 0.172528 -0.494609 3.00486 7.23003 6.27931 -0.011788 0.049522 -0.004651 3.76490 6.71338 13.27766 -0.022289 0.001621 -0.055728 1.61609 7.42942 2.49391 0.004070 0.005792 0.026771 1.40408 7.58213 9.65039 -0.059247 0.130046 -0.039171 4.11017 9.66701 6.28089 0.020567 -0.020089 0.031206 3.66144 9.20885 13.84155 -0.008440 0.023453 0.001259 4.64460 7.88531 4.34328 0.011413 0.004083 0.037643 4.28641 8.47814 11.32577 0.183256 -0.062277 -0.026275 2.27596 9.10900 4.49739 -0.010705 0.024947 0.039823 1.83192 8.34838 12.16396 -0.009799 0.051114 -0.002732 2.70045 5.62431 8.39224 0.071531 0.016651 -0.070822 0.28041 6.25708 7.65577 -0.020406 0.059684 -0.086002 8.98663 5.21691 15.92745 -0.029232 -0.025553 -0.008397 5.43753 9.62382 2.44379 0.011190 -0.012461 0.017516 5.60880 0.78033 10.33861 0.069109 -0.060493 0.261428 7.96584 1.89758 6.00423 -0.025147 0.020016 0.047744 7.66039 1.96945 13.03420 -0.001724 -0.003348 0.002468 6.33914 2.30596 2.53196 -0.011581 0.025398 0.010509 6.42018 3.16217 9.60558 0.083970 -0.052468 0.209817 8.56655 4.33340 6.63840 -0.012834 -0.088934 -0.029355 9.02653 4.17192 13.72112 0.014856 -0.002895 -0.013881 9.50238 3.20729 4.35038 0.047767 -0.033777 0.007869 9.22310 3.17975 11.40751 1.104018 -0.322802 -1.757455 6.98005 3.94776 4.55312 -0.040701 0.011354 0.019175 6.88460 4.24558 12.04943 0.001344 -0.009221 -0.002211 7.39455 0.94838 8.42524 -0.095373 0.025899 0.090801 6.50927 0.93387 15.22158 -0.002250 0.015800 -0.018598 4.95317 1.81032 7.91203 0.081466 0.016471 0.099828 3.82557 1.47201 15.48505 -0.005085 0.011025 -0.030106 5.40081 4.76328 2.47208 -0.006908 -0.004137 -0.004405 5.72889 5.64051 10.25825 -0.200249 0.057929 -0.330367 8.05086 6.77733 5.88571 -0.034364 0.039793 0.009805 8.24947 7.00328 13.69466 0.011106 0.026651 -0.009894 6.37924 7.16884 2.51406 0.011133 0.018981 0.018337 6.31915 8.09314 9.62248 -0.010902 0.133623 -0.037192 8.66875 9.20291 6.59193 0.011598 -0.017669 0.028527 8.65863 9.54250 13.90086 -0.001934 0.010977 -0.009112 9.59971 8.13111 4.27945 0.059279 -0.027732 0.025620 9.12757 8.07245 11.38136 -0.594977 0.532584 1.476488 7.08244 8.86113 4.48485 -0.049255 0.038180 0.005853 6.76114 8.82688 12.16151 0.012827 0.007164 0.015075 7.56425 6.05952 8.42406 -0.028565 -0.005413 0.004291 6.57588 5.58336 15.06827 -0.024660 0.014236 -0.021417 5.06937 6.63853 7.82524 0.015906 0.022902 -0.038094 4.13916 5.70405 15.90637 0.018374 0.026641 0.007198 5.58745 3.33921 16.12385 0.010187 0.035922 -0.036931 5.24432 2.51652 13.56409 -0.027584 -0.033617 0.005707 8.04795 7.53838 16.35043 -0.031108 -0.020169 -0.019177 1.19947 3.55911 15.76941 0.006623 0.009942 0.004658 1.77933 6.30169 14.86174 -0.018945 -0.041525 -0.018634 6.04311 5.36021 17.73088 0.005338 0.003541 -0.036630 3.74487 6.61752 18.67963 -0.198705 0.128914 0.147347 1.00570 1.09031 2.51267 0.003391 -0.016348 -0.014511 1.94674 2.90037 1.69924 0.007591 -0.015639 -0.006673 0.93543 5.96285 2.56643 0.010633 0.011706 -0.012906 2.04724 7.67811 1.65985 0.000435 -0.016887 0.000216 5.77267 0.81621 2.53088 0.002886 -0.015662 -0.028878 6.71537 2.57148 1.67677 0.000216 -0.012457 0.002005 5.77530 5.68547 2.53725 0.013376 0.018669 -0.012208 6.76885 7.42156 1.66092 0.003745 -0.019569 0.002946 6.00567 2.17695 13.04204 0.004037 -0.012236 -0.039542 0.77166 0.11958 14.50687 0.018191 0.001811 -0.000189 7.48373 8.32460 16.26597 -0.011548 -0.041102 -0.030311 1.46921 2.62011 15.82414 0.023298 -0.026517 0.007190 1.32398 5.93433 15.64015 0.044279 0.011022 0.067252 6.98825 5.26333 17.93644 -0.022452 0.037435 0.044881 4.61267 6.18345 18.78031 0.003976 0.037088 0.017166 3.61897 6.59281 17.71257 -0.072026 0.031841 0.075556 ----------------------------------------------------------------------------------- total drift: 0.063263 0.087771 0.025591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1462240725 eV energy without entropy= -847.1578199219 energy(sigma->0) = -847.15008936 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.502 2.118 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.530 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.970 0.493 2.087 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 0.622 0.982 0.513 2.117 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.032 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 0.943 0.468 2.030 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.602 0.903 0.442 1.947 29 0.624 0.960 0.477 2.061 30 0.628 0.976 0.492 2.096 31 0.626 0.972 0.492 2.090 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 4.227 35 1.237 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 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 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 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.961 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 2.988 0.006 4.228 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.948 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 2.994 0.007 4.242 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 1.237 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.219 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 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.962 0.006 4.207 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.982 0.007 4.230 93 1.231 3.007 0.005 4.242 94 1.238 2.973 0.006 4.218 95 1.233 2.990 0.005 4.229 96 1.244 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.960 0.011 4.215 99 1.243 2.962 0.011 4.216 100 1.240 2.966 0.010 4.216 101 1.249 2.938 0.015 4.202 102 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 0.146 0.006 0.000 0.153 111 0.147 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 0.151 0.006 0.000 0.158 116 0.155 0.006 0.000 0.161 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.14 239.34 16.13 363.61 total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1038.273 User time (sec): 849.209 System time (sec): 189.063 Elapsed time (sec): 1039.458 Maximum memory used (kb): 944228. Average memory used (kb): N/A Minor page faults: 281793 Major page faults: 0 Voluntary context switches: 22098