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 20:36:55 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 0.087 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- 43 1.64 39 1.64 35 1.65 41 1.67 8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.334 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- 57 1.62 55 1.62 51 1.63 59 1.63 15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 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 0.839 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 0.820 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.856 0.544- 82 1.64 90 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 0.544 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.572 0.511 0.693- 92 1.63 100 1.64 95 1.64 94 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 0.298 0.186 0.551- 3 1.64 7 1.65 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.360 0.436 0.595- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.60 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 1.63 10 1.64 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.376 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 0.536 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 0.202 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 0.706 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 0.846 0.719 0.585- 28 1.64 24 1.66 83 0.655 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.890 0.944 0.281- 16 1.62 27 1.63 86 0.888 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 0.674 0.574 0.644- 24 1.63 31 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.424 0.585 0.679- 31 1.64 10 1.66 95 0.572 0.343 0.689- 30 1.62 31 1.64 96 0.539 0.259 0.579- 110 0.98 30 1.65 97 0.827 0.775 0.698- 112 0.97 24 1.64 98 0.123 0.366 0.673- 113 0.98 29 1.62 99 0.181 0.647 0.634- 114 0.97 10 1.63 100 0.621 0.547 0.758- 115 0.97 31 1.64 101 0.383 0.680 0.797- 117 0.97 116 0.99 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.616 0.224 0.557- 96 0.98 111 0.080 0.012 0.619- 45 0.98 112 0.768 0.855 0.694- 97 0.97 113 0.151 0.269 0.676- 98 0.98 114 0.133 0.609 0.667- 99 0.97 115 0.719 0.538 0.766- 100 0.97 116 0.472 0.633 0.801- 101 0.99 117 0.371 0.678 0.755- 101 0.97 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 0.301130290 0.087455840 0.608135560 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345107910 0.344610030 0.536086100 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.334441840 0.589142130 0.618908580 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347347440 0.837132360 0.539426440 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814738860 0.121869850 0.616773050 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839412260 0.353697170 0.535948200 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.820106920 0.654319640 0.649282740 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842858360 0.856161090 0.544457000 0.966242030 0.386338330 0.651100540 0.543505760 0.213406930 0.647337220 0.571576650 0.510603460 0.692655440 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.297766320 0.185798840 0.551441610 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360058730 0.435718130 0.594602840 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199191180 0.407319000 0.513160860 0.267386660 0.070075480 0.356091680 0.150041980 0.069758280 0.636904730 0.014060210 0.144516440 0.335923740 0.895808770 0.230777680 0.658830540 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386445170 0.688889140 0.566787520 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376135760 0.944952970 0.590915270 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.188239910 0.857222140 0.519174860 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922101220 0.535821570 0.679723130 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786027180 0.201735720 0.556264840 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.925748880 0.428013890 0.585734670 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706489190 0.435687910 0.514328890 0.758857240 0.097326340 0.359627710 0.667888000 0.096131000 0.649803870 0.508313220 0.185781620 0.337721450 0.392811430 0.150632930 0.661075940 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.845543260 0.718646810 0.584738870 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888263450 0.979074340 0.593405170 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693926850 0.905945910 0.519157940 0.776272950 0.621851440 0.359577360 0.673942230 0.573990310 0.644218380 0.520238550 0.681272050 0.334016810 0.423897420 0.585452520 0.679260060 0.572493990 0.342787660 0.688775780 0.538822490 0.259449060 0.579458000 0.826632080 0.774573710 0.697879710 0.122704410 0.365547530 0.673257150 0.181344430 0.646947060 0.633826190 0.621343200 0.547129400 0.757614020 0.382971770 0.680260630 0.796600700 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 0.616372820 0.223767360 0.556993450 0.079516630 0.012286220 0.619288790 0.768100940 0.854802530 0.694483070 0.150560160 0.269119490 0.675560260 0.133357820 0.608945570 0.666706390 0.718671370 0.538272320 0.765892080 0.472059390 0.633099910 0.800517570 0.370525790 0.678372500 0.755320400 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 0.30113029 0.08745584 0.60813556 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34510791 0.34461003 0.53608610 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33444184 0.58914213 0.61890858 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34734744 0.83713236 0.53942644 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81473886 0.12186985 0.61677305 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83941226 0.35369717 0.53594820 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82010692 0.65431964 0.64928274 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84285836 0.85616109 0.54445700 0.96624203 0.38633833 0.65110054 0.54350576 0.21340693 0.64733722 0.57157665 0.51060346 0.69265544 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29776632 0.18579884 0.55144161 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36005873 0.43571813 0.59460284 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19919118 0.40731900 0.51316086 0.26738666 0.07007548 0.35609168 0.15004198 0.06975828 0.63690473 0.01406021 0.14451644 0.33592374 0.89580877 0.23077768 0.65883054 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38644517 0.68888914 0.56678752 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37613576 0.94495297 0.59091527 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18823991 0.85722214 0.51917486 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92210122 0.53582157 0.67972313 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78602718 0.20173572 0.55626484 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92574888 0.42801389 0.58573467 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70648919 0.43568791 0.51432889 0.75885724 0.09732634 0.35962771 0.66788800 0.09613100 0.64980387 0.50831322 0.18578162 0.33772145 0.39281143 0.15063293 0.66107594 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84554326 0.71864681 0.58473887 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88826345 0.97907434 0.59340517 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69392685 0.90594591 0.51915794 0.77627295 0.62185144 0.35957736 0.67394223 0.57399031 0.64421838 0.52023855 0.68127205 0.33401681 0.42389742 0.58545252 0.67926006 0.57249399 0.34278766 0.68877578 0.53882249 0.25944906 0.57945800 0.82663208 0.77457371 0.69787971 0.12270441 0.36554753 0.67325715 0.18134443 0.64694706 0.63382619 0.62134320 0.54712940 0.75761402 0.38297177 0.68026063 0.79660070 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 0.61637282 0.22376736 0.55699345 0.07951663 0.01228622 0.61928879 0.76810094 0.85480253 0.69448307 0.15056016 0.26911949 0.67556026 0.13335782 0.60894557 0.66670639 0.71867137 0.53827232 0.76589208 0.47205939 0.63309991 0.80051757 0.37052579 0.67837250 0.75532040 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.93430991 0.85219769 14.24720530 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36284191 3.35799041 12.55925360 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.25890831 5.74078944 14.49959216 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38466461 8.15728560 12.63751002 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93907617 1.18753882 14.44956165 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17950167 3.44653841 12.55602293 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.99138426 6.37589995 15.21118826 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21308157 8.34270763 12.75536437 9.41537154 3.76460432 15.25377510 5.29609405 2.07950542 15.16560924 5.56962578 4.97548351 16.22731000 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.90153031 1.81048335 12.91899758 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50852748 4.24577689 13.93016506 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94098260 3.96904668 12.02216842 2.60550118 0.68283790 8.34240193 1.46205707 0.67974700 14.92120020 0.13700719 1.40821444 7.86991389 8.72904731 2.24877156 15.43487107 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76564540 6.71275622 13.27851665 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.66518721 9.20792412 13.84377385 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83426992 8.35304684 12.16306248 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98524936 5.22121684 15.92433598 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65930037 1.96577741 13.03199467 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.02079333 4.17070431 13.72240441 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88425674 4.24548242 12.04953265 7.39454778 0.94837900 8.42524291 6.50811440 0.93673123 15.22339713 4.95316668 1.81031556 7.91203006 3.82768027 1.46781547 15.48747558 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.23924410 7.00272448 13.69907513 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.65552330 9.54041367 13.90210643 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76184528 8.82782685 12.16266609 7.56425203 6.05951942 8.42406333 6.56710875 5.59314526 15.09254206 5.06937091 6.63853286 7.82523894 4.13059211 5.70483670 15.91348732 5.57856464 3.34023265 16.13641857 5.25045877 2.52815466 13.57535660 8.05496751 7.54769409 16.34970252 1.19567104 3.56201211 15.77285307 1.76707816 6.30405918 14.84907715 6.05456697 5.33140396 17.74913882 3.73179948 6.62867726 18.66250629 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 6.00613400 2.18046076 13.04906431 0.77483549 0.11972086 14.50849960 7.48462135 8.32946939 16.27012713 1.46710638 2.62238643 15.82680959 1.29948127 5.93376050 15.61938396 7.00296380 5.24509773 17.94307456 4.59989776 6.16912812 18.75426946 3.61052187 6.61027872 17.69540463 -------------------------------------------------------------------------------------------------------- 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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) : 0.4234073E+04 (-0.2386566E+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 = 46102.28555373 -Hartree energ DENC = -76206.52246443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98607566 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01051269 eigenvalues EBANDS = -1934.74700309 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.07259097 eV energy without entropy = 4234.06207828 energy(sigma->0) = 4234.06908674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664553E+04 (-0.4562980E+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 = 46102.28555373 -Hartree energ DENC = -76206.52246443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98607566 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02322948 eigenvalues EBANDS = -6599.31247683 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.48016599 eV energy without entropy = -430.50339547 energy(sigma->0) = -430.48790915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128932E+03 (-0.5106849E+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 = 46102.28555373 -Hartree energ DENC = -76206.52246443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98607566 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01186518 eigenvalues EBANDS = -7112.19436154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.37341499 eV energy without entropy = -943.38528017 energy(sigma->0) = -943.37737005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1219369E+02 (-0.1214857E+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 = 46102.28555373 -Hartree energ DENC = -76206.52246443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98607566 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01182327 eigenvalues EBANDS = -7124.38801213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.56710749 eV energy without entropy = -955.57893076 energy(sigma->0) = -955.57104858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4002452E+00 (-0.3996972E+00) number of electron 559.9999822 magnetization augmentation part 51.8843938 magnetization Broyden mixing: rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01 rms(prec ) = 0.84372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -76206.52246443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98607566 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01181426 eigenvalues EBANDS = -7124.78824836 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.96735273 eV energy without entropy = -955.97916700 energy(sigma->0) = -955.97129082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080129E+03 (-0.4705080E+02) number of electron 559.9999855 magnetization augmentation part 42.2457657 magnetization Broyden mixing: rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01 rms(prec ) = 0.37968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -77510.32683548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.92749409 PAW double counting = 45924.28875210 -45527.65492046 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5773.20322396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.95441317 eV energy without entropy = -847.96600899 energy(sigma->0) = -847.95827845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4658952E+00 (-0.1441268E+01) number of electron 559.9999856 magnetization augmentation part 41.5660353 magnetization Broyden mixing: rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01 rms(prec ) = 0.14898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -77718.10725969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.09592509 PAW double counting = 65609.91042008 -65212.95376967 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.44815438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.48851801 eV energy without entropy = -847.50011385 energy(sigma->0) = -847.49238329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3363321E+00 (-0.9631907E-01) number of electron 559.9999855 magnetization augmentation part 41.7788794 magnetization Broyden mixing: rms(total) = 0.59266E+00 rms(broyden)= 0.59264E+00 rms(prec ) = 0.60994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0864 1.0864 2.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -77814.40449406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.06413822 PAW double counting = 75666.00888170 -75269.11099538 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5483.72403697 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15218592 eV energy without entropy = -847.16378177 energy(sigma->0) = -847.15605120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4744887E-01 (-0.4081842E-01) number of electron 559.9999855 magnetization augmentation part 41.7045885 magnetization Broyden mixing: rms(total) = 0.85436E-01 rms(broyden)= 0.85390E-01 rms(prec ) = 0.96082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 2.5225 1.0368 1.0368 1.3979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -77937.57310358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96044787 PAW double counting = 83496.67061338 -83100.34585996 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5365.83115532 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10473705 eV energy without entropy = -847.11633289 energy(sigma->0) = -847.10860233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6781991E-02 (-0.7264449E-02) number of electron 559.9999855 magnetization augmentation part 41.6612811 magnetization Broyden mixing: rms(total) = 0.59561E-01 rms(broyden)= 0.59532E-01 rms(prec ) = 0.67794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.5549 1.6470 1.0250 1.0250 0.6537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -77960.59560706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52310776 PAW double counting = 83080.55939785 -82684.19968507 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5343.41305309 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11151904 eV energy without entropy = -847.12311489 energy(sigma->0) = -847.11538432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3180185E-04 (-0.6666048E-03) number of electron 559.9999855 magnetization augmentation part 41.6748266 magnetization Broyden mixing: rms(total) = 0.33842E-01 rms(broyden)= 0.33839E-01 rms(prec ) = 0.42704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 2.5026 2.2505 1.0333 1.0333 1.0118 1.0118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -77971.01590410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62382351 PAW double counting = 82869.49326931 -82473.05237384 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.17468628 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11155084 eV energy without entropy = -847.12314669 energy(sigma->0) = -847.11541612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1540522E-02 (-0.7011005E-03) number of electron 559.9999855 magnetization augmentation part 41.6749954 magnetization Broyden mixing: rms(total) = 0.11814E-01 rms(broyden)= 0.11802E-01 rms(prec ) = 0.20926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 2.9545 2.5211 1.1477 1.1477 0.9077 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -77987.89061196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76697358 PAW double counting = 82542.01961341 -82145.51186886 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5316.51151809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11309136 eV energy without entropy = -847.12468721 energy(sigma->0) = -847.11695664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3590338E-02 (-0.4495334E-03) number of electron 559.9999855 magnetization augmentation part 41.6802415 magnetization Broyden mixing: rms(total) = 0.13542E-01 rms(broyden)= 0.13536E-01 rms(prec ) = 0.17652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 3.1313 2.5411 1.1343 1.1343 1.1511 1.1511 0.8934 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78000.36581924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83607698 PAW double counting = 82443.13128328 -82046.57413847 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5304.15840481 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11668170 eV energy without entropy = -847.12827755 energy(sigma->0) = -847.12054698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4241526E-02 (-0.2916190E-03) number of electron 559.9999855 magnetization augmentation part 41.6798641 magnetization Broyden mixing: rms(total) = 0.94066E-02 rms(broyden)= 0.93982E-02 rms(prec ) = 0.12245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5907 3.4634 2.4645 2.1318 1.1406 1.1406 0.9031 1.0382 1.0171 1.0171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78007.58191249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86046571 PAW double counting = 82493.13603191 -82096.57848534 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5296.97134358 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12092323 eV energy without entropy = -847.13251907 energy(sigma->0) = -847.12478851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4820584E-02 (-0.1179239E-03) number of electron 559.9999855 magnetization augmentation part 41.6773921 magnetization Broyden mixing: rms(total) = 0.34843E-02 rms(broyden)= 0.34780E-02 rms(prec ) = 0.53931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7104 4.8181 2.7610 2.4921 1.0893 1.0893 1.0763 1.0763 0.9131 0.9131 0.8756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78015.69789844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89578983 PAW double counting = 82587.35929328 -82190.81060735 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5288.88664170 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12574381 eV energy without entropy = -847.13733966 energy(sigma->0) = -847.12960909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2379361E-02 (-0.4181100E-04) number of electron 559.9999855 magnetization augmentation part 41.6762952 magnetization Broyden mixing: rms(total) = 0.37401E-02 rms(broyden)= 0.37388E-02 rms(prec ) = 0.44082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7175 5.3329 2.8272 2.4699 1.0375 1.0375 1.2226 1.0192 1.0192 1.1127 0.8610 0.9527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78019.97044306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89989496 PAW double counting = 82607.57153673 -82211.02670099 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.61673138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12812317 eV energy without entropy = -847.13971902 energy(sigma->0) = -847.13198845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1076585E-02 (-0.2142507E-04) number of electron 559.9999855 magnetization augmentation part 41.6764587 magnetization Broyden mixing: rms(total) = 0.25521E-02 rms(broyden)= 0.25503E-02 rms(prec ) = 0.30237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7156 5.6296 2.8184 2.4588 1.0029 1.0029 1.2627 1.2627 1.3274 1.0537 1.0537 0.8571 0.8571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78021.04950147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89419610 PAW double counting = 82591.25013672 -82194.70597025 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.53238142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12919976 eV energy without entropy = -847.14079560 energy(sigma->0) = -847.13306504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.7128263E-03 (-0.3111444E-05) number of electron 559.9999855 magnetization augmentation part 41.6767532 magnetization Broyden mixing: rms(total) = 0.13438E-02 rms(broyden)= 0.13436E-02 rms(prec ) = 0.17248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8586 6.8125 3.1921 2.4956 2.4956 0.9699 0.9699 1.1708 1.1708 0.8697 1.0268 1.0268 0.9803 0.9803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78021.72804887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89111320 PAW double counting = 82580.87711983 -82184.33343020 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.85098711 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12991258 eV energy without entropy = -847.14150843 energy(sigma->0) = -847.13377787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5611443E-03 (-0.3919021E-05) number of electron 559.9999855 magnetization augmentation part 41.6770476 magnetization Broyden mixing: rms(total) = 0.69770E-03 rms(broyden)= 0.69696E-03 rms(prec ) = 0.85776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8566 7.0675 3.4208 2.6106 2.4879 0.9896 0.9896 1.2295 1.2295 1.0230 1.0230 0.8697 0.8697 1.0913 1.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78022.44759610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88863964 PAW double counting = 82574.42327303 -82177.88040109 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.12870977 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13047373 eV energy without entropy = -847.14206958 energy(sigma->0) = -847.13433901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.1081120E-03 (-0.3014407E-05) number of electron 559.9999855 magnetization augmentation part 41.6767760 magnetization Broyden mixing: rms(total) = 0.64126E-03 rms(broyden)= 0.64016E-03 rms(prec ) = 0.71996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8167 7.3155 3.5570 2.8087 2.4814 1.2459 1.2459 0.9857 0.9857 1.1278 1.1278 0.9168 0.9168 0.9574 0.7892 0.7892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78022.61126672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89130790 PAW double counting = 82575.66060097 -82179.11755734 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.96798721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13058184 eV energy without entropy = -847.14217769 energy(sigma->0) = -847.13444712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3634734E-04 (-0.3361497E-06) number of electron 559.9999855 magnetization augmentation part 41.6769291 magnetization Broyden mixing: rms(total) = 0.56889E-03 rms(broyden)= 0.56885E-03 rms(prec ) = 0.61732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8184 7.3622 3.7376 2.8053 2.4524 1.6586 1.2144 1.2144 1.0516 1.0516 0.8645 0.8896 0.8896 0.9652 0.9652 0.9864 0.9864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78022.66539577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89103291 PAW double counting = 82574.94372309 -82178.39955937 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.91473961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13061819 eV energy without entropy = -847.14221403 energy(sigma->0) = -847.13448347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2020653E-04 (-0.1929562E-06) number of electron 559.9999855 magnetization augmentation part 41.6769691 magnetization Broyden mixing: rms(total) = 0.26312E-03 rms(broyden)= 0.26303E-03 rms(prec ) = 0.30007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9051 7.8183 4.6956 2.9431 2.4984 2.2389 0.9933 0.9933 1.2093 1.2093 0.9818 0.9818 1.0182 1.0182 1.0712 1.0007 0.8578 0.8578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78022.71156862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89156806 PAW double counting = 82577.27340313 -82180.72870300 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.86965854 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13063839 eV energy without entropy = -847.14223424 energy(sigma->0) = -847.13450368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9263291E-05 (-0.1579099E-06) number of electron 559.9999855 magnetization augmentation part 41.6769691 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.28555373 -Hartree energ DENC = -78022.78342777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89245177 PAW double counting = 82577.87415719 -82181.32918984 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.79895957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13064766 eV energy without entropy = -847.14224350 energy(sigma->0) = -847.13451294 -------------------------------------------------------------------------------------------------------- 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 -90.3297 2 -90.3080 3 -90.2539 4 -89.9507 5 -90.0771 6 -90.2223 7 -90.4325 8 -90.1791 9 -90.2446 10 -90.2322 11 -89.9219 12 -90.4616 13 -90.2089 14 -90.3767 15 -90.4697 16 -90.2898 17 -91.2198 18 -89.9660 19 -90.4148 20 -90.1940 21 -90.4957 22 -90.2516 23 -90.1751 24 -90.6865 25 -89.9437 26 -90.6039 27 -90.1872 28 -91.1992 29 -90.8130 30 -90.7039 31 -90.5424 32 -75.4352 33 -76.3586 34 -76.1562 35 -76.0222 36 -76.4498 37 -76.1379 38 -76.1459 39 -75.9619 40 -76.0605 41 -76.2490 42 -76.0687 43 -75.7296 44 -76.2083 45 -76.3347 46 -76.2110 47 -76.7929 48 -75.4643 49 -75.9784 50 -76.1044 51 -76.1962 52 -76.4148 53 -76.1909 54 -76.1637 55 -76.2305 56 -76.0473 57 -76.3606 58 -76.0478 59 -76.3703 60 -76.1218 61 -76.0725 62 -76.5408 63 -75.4658 64 -76.5296 65 -76.1384 66 -76.9629 67 -76.5042 68 -76.4449 69 -76.1200 70 -76.6326 71 -76.0711 72 -76.3865 73 -76.0559 74 -76.5701 75 -76.2843 76 -76.8244 77 -76.3003 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.034053 0.100223 0.035767 3.64319 1.18663 7.19093 -0.076363 -0.052109 -0.089434 2.93431 0.85220 14.24721 -0.023680 0.018864 -0.027968 0.98016 3.85214 3.50165 -0.002323 -0.024050 -0.037535 0.91191 3.70066 10.83196 -0.055046 0.543249 -0.599931 3.42637 3.59238 5.35134 -0.005744 0.016598 -0.090880 3.36284 3.35799 12.55925 0.053320 0.042159 0.009281 1.25716 6.12920 8.94385 -0.106054 -0.197784 0.238093 3.70061 6.06168 7.17946 -0.044968 -0.001420 0.037692 3.25891 5.74079 14.49959 0.002579 0.039957 0.026247 1.10768 8.70983 3.42919 -0.002061 -0.007039 -0.048618 0.86185 8.51466 10.85531 0.460850 -0.347625 -0.016359 3.50580 8.47334 5.34819 -0.025900 -0.029779 -0.094124 3.38466 8.15729 12.63751 0.032454 -0.082870 0.017155 6.08976 1.66641 9.05526 0.030103 -0.048669 -0.236489 8.47391 0.94253 7.21552 0.068768 -0.039527 -0.125212 7.93908 1.18754 14.44956 0.049418 -0.029991 -0.058043 5.81565 3.57445 3.47499 0.049758 -0.007508 -0.022122 5.84833 4.11701 10.79491 -0.262771 0.868124 -0.186138 8.25403 3.36542 5.37144 0.012217 0.065602 -0.097745 8.17950 3.44654 12.55602 0.018905 0.003516 -0.004458 6.16166 6.59339 9.01815 -0.055112 -0.088614 0.096311 8.53625 5.87040 7.14229 0.068129 0.022636 0.015984 7.99138 6.37590 15.21119 0.065093 0.021962 -0.058526 5.88685 8.45173 3.45303 0.041109 0.001519 -0.010101 5.75108 8.99104 10.84739 0.423224 -0.658039 0.617534 8.35242 8.26439 5.29994 0.009447 0.010250 -0.120995 8.21308 8.34271 12.75536 -0.013104 0.072413 -0.053074 9.41537 3.76460 15.25378 0.057796 -0.034947 -0.015012 5.29609 2.07951 15.16561 -0.077512 -0.062092 -0.058236 5.56963 4.97548 16.22731 -0.172443 0.099311 -0.166970 0.69799 0.14651 2.41642 -0.012533 -0.016992 0.023699 0.79461 0.27824 10.26788 -0.085737 -0.043733 0.043627 2.93808 2.34424 6.28344 0.006444 0.003647 0.040832 2.90153 1.81048 12.91900 -0.039877 -0.026557 0.004054 1.50512 2.61629 2.51596 0.002593 0.038894 0.014034 1.52236 2.69321 9.71735 -0.028358 -0.177563 -0.067832 4.07524 4.76882 6.27120 0.022067 -0.069643 -0.005225 3.50853 4.24578 13.93017 0.022986 -0.103504 -0.044272 4.53334 3.00847 4.30796 0.031418 -0.021743 0.014757 4.37021 3.65170 11.25589 -0.477654 -0.669240 1.158589 2.17067 4.24195 4.54961 -0.036428 0.019733 0.023061 1.94098 3.96905 12.02217 -0.031835 0.022219 -0.017769 2.60550 0.68284 8.34240 0.017512 -0.005574 -0.005103 1.46206 0.67975 14.92120 -0.000401 -0.000666 0.018181 0.13701 1.40821 7.86991 -0.029428 0.022449 -0.009441 8.72905 2.24877 15.43487 0.003381 -0.005838 0.012094 0.49536 5.06854 2.56549 -0.005984 -0.018557 0.026814 0.69133 5.13438 10.09884 -0.293418 0.165893 -0.481731 3.00486 7.23003 6.27931 -0.012033 0.049611 -0.005335 3.76565 6.71276 13.27852 -0.062617 0.050811 -0.044775 1.61609 7.42942 2.49391 0.004274 0.005476 0.025975 1.40408 7.58213 9.65039 -0.058774 0.127614 -0.034612 4.11017 9.66701 6.28089 0.020446 -0.020964 0.029879 3.66519 9.20792 13.84377 -0.003615 0.010089 -0.001299 4.64460 7.88531 4.34328 0.011862 0.003970 0.036636 4.28641 8.47814 11.32577 0.184309 -0.059424 -0.015658 2.27596 9.10900 4.49739 -0.011185 0.024885 0.038705 1.83427 8.35305 12.16306 -0.049132 0.046486 0.000720 2.70045 5.62431 8.39224 0.069667 0.016524 -0.070172 0.28041 6.25708 7.65577 -0.019322 0.059081 -0.084427 8.98525 5.22122 15.92434 -0.036005 -0.026274 0.039202 5.43753 9.62382 2.44379 0.011248 -0.012255 0.016780 5.60880 0.78033 10.33861 0.068943 -0.059609 0.258252 7.96584 1.89758 6.00423 -0.024970 0.020804 0.046296 7.65930 1.96578 13.03199 0.000993 0.003118 0.020003 6.33914 2.30596 2.53196 -0.011402 0.025152 0.009793 6.42018 3.16217 9.60558 0.086964 -0.052307 0.207790 8.56655 4.33340 6.63840 -0.012388 -0.088925 -0.029937 9.02079 4.17070 13.72240 0.012308 -0.001967 -0.016650 9.50238 3.20729 4.35038 0.048460 -0.033574 0.006813 9.22310 3.17975 11.40751 1.099635 -0.317278 -1.741400 6.98005 3.94776 4.55312 -0.040980 0.011466 0.018215 6.88426 4.24548 12.04953 0.000752 -0.007008 -0.004808 7.39455 0.94838 8.42524 -0.093890 0.025808 0.088458 6.50811 0.93673 15.22340 -0.012545 0.004585 0.025416 4.95317 1.81032 7.91203 0.080431 0.016407 0.097625 3.82768 1.46782 15.48748 0.055294 0.057619 0.018249 5.40081 4.76328 2.47208 -0.006855 -0.003983 -0.005165 5.72889 5.64051 10.25825 -0.197014 0.060220 -0.332843 8.05086 6.77733 5.88571 -0.033992 0.039884 0.009144 8.23924 7.00272 13.69908 0.010402 -0.058554 0.023890 6.37924 7.16884 2.51406 0.011304 0.018710 0.017688 6.31915 8.09314 9.62248 -0.009977 0.131989 -0.038255 8.66875 9.20291 6.59193 0.011857 -0.018575 0.027178 8.65552 9.54041 13.90211 0.002678 0.022757 0.012214 9.59971 8.13111 4.27945 0.059937 -0.027746 0.024585 9.12757 8.07245 11.38136 -0.609394 0.504665 1.532476 7.08244 8.86113 4.48485 -0.049580 0.038110 0.004866 6.76185 8.82783 12.16267 -0.007450 -0.011236 -0.016734 7.56425 6.05952 8.42406 -0.026452 -0.005941 0.002570 6.56711 5.59315 15.09254 -0.020723 -0.008949 -0.078099 5.06937 6.63853 7.82524 0.014831 0.022517 -0.039793 4.13059 5.70484 15.91349 0.140613 -0.048063 0.035948 5.57856 3.34023 16.13642 0.032331 -0.006604 -0.031898 5.25046 2.52815 13.57536 -0.011994 -0.025363 -0.041939 8.05497 7.54769 16.34970 -0.032673 -0.025286 0.023234 1.19567 3.56201 15.77285 -0.014069 -0.019735 -0.001031 1.76708 6.30406 14.84908 0.055994 -0.072245 -0.007073 6.05457 5.33140 17.74914 -0.067858 0.103155 0.062926 3.73180 6.62868 18.66251 0.292857 -0.124215 0.204043 1.00570 1.09031 2.51267 0.003482 -0.016481 -0.014326 1.94674 2.90037 1.69924 0.007732 -0.015664 -0.006334 0.93543 5.96285 2.56643 0.010705 0.011630 -0.012708 2.04724 7.67811 1.65985 0.000567 -0.016843 0.000535 5.77267 0.81621 2.53088 0.002982 -0.015781 -0.028712 6.71537 2.57148 1.67677 0.000326 -0.012454 0.002264 5.77530 5.68547 2.53725 0.013499 0.018637 -0.012075 6.76885 7.42156 1.66092 0.003849 -0.019583 0.003102 6.00613 2.18046 13.04906 -0.018768 -0.005207 -0.015042 0.77484 0.11972 14.50850 0.007392 -0.002906 -0.004254 7.48462 8.32947 16.27013 -0.020431 -0.020330 -0.028042 1.46711 2.62239 15.82681 0.005146 0.017331 -0.000722 1.29948 5.93376 15.61938 0.063898 0.021131 0.064122 7.00296 5.24510 17.94307 -0.023719 0.044679 0.048846 4.59990 6.16913 18.75427 -0.403126 0.271394 0.040907 3.61052 6.61028 17.69540 -0.123925 0.047469 0.014313 ----------------------------------------------------------------------------------- total drift: 0.050519 0.091361 0.030001 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1306476557 eV energy without entropy= -847.1422435047 energy(sigma->0) = -847.13451294 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.121 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.925 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 0.967 0.490 2.079 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 0.981 0.513 2.116 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 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 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 0.946 0.470 2.034 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.903 0.442 1.947 29 0.624 0.959 0.477 2.060 30 0.628 0.977 0.494 2.099 31 0.625 0.972 0.492 2.089 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.221 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 1.235 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 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 2.986 0.006 4.226 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 4.238 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 1.232 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.950 0.006 4.197 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 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 1.238 2.996 0.006 4.240 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 2.969 0.008 4.220 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 2.977 0.005 4.211 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.240 2.985 0.007 4.232 93 1.231 3.007 0.005 4.242 94 1.238 2.969 0.006 4.213 95 1.233 2.992 0.005 4.231 96 1.244 2.986 0.010 4.240 97 1.243 2.957 0.011 4.211 98 1.245 2.958 0.011 4.214 99 1.243 2.961 0.010 4.214 100 1.240 2.968 0.010 4.218 101 1.250 2.931 0.015 4.196 102 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 0.150 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.152 0.006 0.000 0.158 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.13 239.33 16.13 363.59 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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): 1060.188 User time (sec): 873.082 System time (sec): 187.105 Elapsed time (sec): 1061.497 Maximum memory used (kb): 943664. Average memory used (kb): N/A Minor page faults: 306972 Major page faults: 0 Voluntary context switches: 23140