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 04:14:43 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 0.300 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 0.344 0.536- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.335 0.589 0.619- 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- 55 1.62 51 1.62 57 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 0.653 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 0.857 0.544- 82 1.64 90 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 0.573 0.511 0.691- 94 1.63 92 1.63 100 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 0.296 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 0.435 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 0.149 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 0.566- 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 0.375 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- 26 1.62 14 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 0.927 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 0.392 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 0.584- 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 0.889 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 0.642- 24 1.63 31 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.426 0.586 0.679- 31 1.63 10 1.66 95 0.574 0.343 0.688- 30 1.62 31 1.64 96 0.538 0.257 0.579- 110 0.98 30 1.65 97 0.825 0.773 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.183 0.646 0.635- 114 0.97 10 1.63 100 0.620 0.552 0.756- 115 0.97 31 1.64 101 0.384 0.679 0.798- 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 0.556- 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 0.138 0.609 0.668- 99 0.97 115 0.717 0.542 0.766- 100 0.97 116 0.474 0.636 0.802- 101 0.98 117 0.372 0.675 0.757- 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 0.300428620 0.087773820 0.607928800 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.344959020 0.344415060 0.535932600 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.335416790 0.588786890 0.618625090 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.346960490 0.837128320 0.539339660 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814994910 0.122081860 0.616783690 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839679730 0.354151650 0.535973830 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.821270250 0.653420960 0.648730020 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.843082810 0.856567750 0.544335550 0.966986930 0.386126510 0.651018490 0.543485450 0.212826310 0.646771950 0.572681280 0.511021190 0.691275590 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.296107690 0.185927310 0.551112900 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360377560 0.435236440 0.594390840 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199263080 0.407859830 0.513099710 0.267386660 0.070075480 0.356091680 0.149492370 0.069805600 0.636866030 0.014060210 0.144516440 0.335923740 0.895839020 0.230879280 0.658928200 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.385945280 0.688812800 0.566481950 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.375413340 0.945182440 0.590747770 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187795470 0.856831590 0.519259390 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922102060 0.535065700 0.679914970 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786174570 0.202428780 0.556417970 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.926839490 0.428207390 0.585612820 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706499670 0.435669910 0.514318570 0.758857240 0.097326340 0.359627710 0.668021890 0.095823600 0.649621110 0.508313220 0.185781620 0.337721450 0.392321110 0.151429060 0.660797340 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.847289220 0.718927460 0.584440280 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888778340 0.979422460 0.593275710 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693885350 0.905854530 0.519139350 0.776272950 0.621851440 0.359577360 0.675455630 0.572510810 0.642423490 0.520238550 0.681272050 0.334016810 0.425604980 0.585635590 0.678709630 0.573965490 0.342829140 0.687780300 0.537636880 0.257150410 0.578702170 0.825238340 0.772737290 0.697863150 0.123466830 0.365070250 0.673017100 0.182976260 0.646263570 0.634592760 0.620081480 0.551702830 0.756254880 0.384172450 0.678592610 0.798360270 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 0.616197350 0.223115980 0.556414100 0.079070470 0.012271080 0.619159060 0.767825970 0.853701540 0.694078210 0.151073490 0.268578810 0.675372770 0.137967500 0.609153450 0.668387660 0.716655730 0.541774700 0.765562960 0.474387600 0.635942020 0.802367410 0.371899180 0.675155430 0.756786750 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 0.30042862 0.08777382 0.60792880 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34495902 0.34441506 0.53593260 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33541679 0.58878689 0.61862509 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34696049 0.83712832 0.53933966 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81499491 0.12208186 0.61678369 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83967973 0.35415165 0.53597383 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82127025 0.65342096 0.64873002 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84308281 0.85656775 0.54433555 0.96698693 0.38612651 0.65101849 0.54348545 0.21282631 0.64677195 0.57268128 0.51102119 0.69127559 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29610769 0.18592731 0.55111290 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36037756 0.43523644 0.59439084 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19926308 0.40785983 0.51309971 0.26738666 0.07007548 0.35609168 0.14949237 0.06980560 0.63686603 0.01406021 0.14451644 0.33592374 0.89583902 0.23087928 0.65892820 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38594528 0.68881280 0.56648195 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37541334 0.94518244 0.59074777 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18779547 0.85683159 0.51925939 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92210206 0.53506570 0.67991497 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78617457 0.20242878 0.55641797 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92683949 0.42820739 0.58561282 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70649967 0.43566991 0.51431857 0.75885724 0.09732634 0.35962771 0.66802189 0.09582360 0.64962111 0.50831322 0.18578162 0.33772145 0.39232111 0.15142906 0.66079734 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84728922 0.71892746 0.58444028 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88877834 0.97942246 0.59327571 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69388535 0.90585453 0.51913935 0.77627295 0.62185144 0.35957736 0.67545563 0.57251081 0.64242349 0.52023855 0.68127205 0.33401681 0.42560498 0.58563559 0.67870963 0.57396549 0.34282914 0.68778030 0.53763688 0.25715041 0.57870217 0.82523834 0.77273729 0.69786315 0.12346683 0.36507025 0.67301710 0.18297626 0.64626357 0.63459276 0.62008148 0.55170283 0.75625488 0.38417245 0.67859261 0.79836027 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 0.61619735 0.22311598 0.55641410 0.07907047 0.01227108 0.61915906 0.76782597 0.85370154 0.69407821 0.15107349 0.26857881 0.67537277 0.13796750 0.60915345 0.66838766 0.71665573 0.54177470 0.76556296 0.47438760 0.63594202 0.80236741 0.37189918 0.67515543 0.75678675 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.92747261 0.85529619 14.24236139 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36139108 3.35609056 12.55565745 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26840854 5.73732787 14.49295065 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38089404 8.15724623 12.63547697 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.94157120 1.18960471 14.44981092 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.18210799 3.45096701 12.55662338 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 8.00272012 6.36714293 15.19823931 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21526869 8.34667026 12.75251908 9.42263008 3.76254027 15.25185286 5.29589614 2.07384767 15.15236628 5.58038965 4.97955400 16.19498331 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.88536809 1.81173521 12.91129667 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.51163427 4.24108315 13.92519839 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94168322 3.97431670 12.02073581 2.60550118 0.68283790 8.34240193 1.45670149 0.68020810 14.92029355 0.13700719 1.40821444 7.86991389 8.72934208 2.24976159 15.43715901 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76077431 6.71201234 13.27135785 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.65814772 9.21016015 13.83984972 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82993915 8.34924120 12.16504283 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98525755 5.21385140 15.92883034 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.66073659 1.97253081 13.03558215 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.03142058 4.17258983 13.71954975 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88435886 4.24530702 12.04929088 7.39454778 0.94837900 8.42524291 6.50941906 0.93373582 15.21911549 4.95316668 1.81031556 7.91203006 3.82290244 1.47557322 15.48094863 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.25625729 7.00545923 13.69207986 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.66054055 9.54380587 13.89907349 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76144089 8.82693641 12.16223057 7.56425203 6.05951942 8.42406333 6.58185580 5.57872854 15.05049195 5.06937091 6.63853286 7.82523894 4.14723112 5.70662059 15.90059202 5.59290340 3.34063685 16.11309678 5.23890580 2.50575588 13.55764925 8.04138646 7.52979943 16.34931456 1.20310030 3.55736134 15.76722925 1.78297923 6.29739903 14.86703611 6.04227237 5.37596892 17.71729733 3.74349929 6.61242354 18.70372893 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 6.00442416 2.17411351 13.03549148 0.77048796 0.11957333 14.50546033 7.48194196 8.31874099 16.26064220 1.47210843 2.61711787 15.82241714 1.34439947 5.93578615 15.65877221 6.98332276 5.27922604 17.93536405 4.62258458 6.19682254 18.79760692 3.62390462 6.57893056 17.72975781 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4234836E+04 (-0.2386607E+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 = 46225.25117715 -Hartree energ DENC = -76328.75478416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03293856 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01316861 eigenvalues EBANDS = -1934.76627925 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.83613731 eV energy without entropy = 4234.82296870 energy(sigma->0) = 4234.83174777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665131E+04 (-0.4563266E+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 = 46225.25117715 -Hartree energ DENC = -76328.75478416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03293856 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01682099 eigenvalues EBANDS = -6599.90126784 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.29519891 eV energy without entropy = -430.31201990 energy(sigma->0) = -430.30080590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5130674E+03 (-0.5108549E+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 = 46225.25117715 -Hartree energ DENC = -76328.75478416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03293856 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01194782 eigenvalues EBANDS = -7112.96376100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.36256523 eV energy without entropy = -943.37451305 energy(sigma->0) = -943.36654784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221351E+02 (-0.1216781E+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 = 46225.25117715 -Hartree energ DENC = -76328.75478416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03293856 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01189537 eigenvalues EBANDS = -7125.17721685 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57607354 eV energy without entropy = -955.58796890 energy(sigma->0) = -955.58003866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4008197E+00 (-0.4002658E+00) number of electron 559.9999914 magnetization augmentation part 51.8823908 magnetization Broyden mixing: rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01 rms(prec ) = 0.84380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -76328.75478416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03293856 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01188368 eigenvalues EBANDS = -7125.57802484 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.97689321 eV energy without entropy = -955.98877689 energy(sigma->0) = -955.98085444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079953E+03 (-0.4704012E+02) number of electron 559.9999930 magnetization augmentation part 42.2446267 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= 1.1353 1.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -77632.38325849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.96875198 PAW double counting = 45930.81234806 -45534.17732563 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5774.18202580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.98156592 eV energy without entropy = -847.99316173 energy(sigma->0) = -847.98543119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4677158E+00 (-0.1440801E+01) number of electron 559.9999930 magnetization augmentation part 41.5648850 magnetization Broyden mixing: rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01 rms(prec ) = 0.14900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.2795 1.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -77840.31179084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.14560395 PAW double counting = 65628.27451413 -65231.31666107 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5577.28546028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.51385011 eV energy without entropy = -847.52544596 energy(sigma->0) = -847.51771540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3373081E+00 (-0.9630075E-01) number of electron 559.9999930 magnetization augmentation part 41.7777543 magnetization Broyden mixing: rms(total) = 0.59234E+00 rms(broyden)= 0.59233E+00 rms(prec ) = 0.60962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0865 1.0865 2.4978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -77936.72276021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.11927470 PAW double counting = 75697.42259726 -75300.52336227 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.45223551 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17654205 eV energy without entropy = -847.18813790 energy(sigma->0) = -847.18040734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4703432E-01 (-0.4075834E-01) number of electron 559.9999929 magnetization augmentation part 41.7034033 magnetization Broyden mixing: rms(total) = 0.85472E-01 rms(broyden)= 0.85426E-01 rms(prec ) = 0.96112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 2.5224 1.0369 1.0369 1.3992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78059.88573409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01521164 PAW double counting = 83527.77535599 -83131.44860723 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.56567804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12950774 eV energy without entropy = -847.14110359 energy(sigma->0) = -847.13337302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.6524228E-02 (-0.7195955E-02) number of electron 559.9999929 magnetization augmentation part 41.6600543 magnetization Broyden mixing: rms(total) = 0.59487E-01 rms(broyden)= 0.59458E-01 rms(prec ) = 0.67719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.5551 1.6516 1.0253 1.0253 0.6550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78082.94514607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57854974 PAW double counting = 83110.59545174 -82714.23348025 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.11135110 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13603197 eV energy without entropy = -847.14762781 energy(sigma->0) = -847.13989725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5127793E-04 (-0.6637723E-03) number of electron 559.9999929 magnetization augmentation part 41.6736490 magnetization Broyden mixing: rms(total) = 0.33680E-01 rms(broyden)= 0.33677E-01 rms(prec ) = 0.42549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 2.5021 2.2554 1.0332 1.0332 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78093.43037251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67991847 PAW double counting = 82897.79807237 -82501.35445317 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.80908984 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13598069 eV energy without entropy = -847.14757654 energy(sigma->0) = -847.13984597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1537444E-02 (-0.7038908E-03) number of electron 559.9999929 magnetization augmentation part 41.6738376 magnetization Broyden mixing: rms(total) = 0.11795E-01 rms(broyden)= 0.11783E-01 rms(prec ) = 0.20879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 2.9547 2.5217 1.1478 1.1478 0.9061 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78110.31815257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82253314 PAW double counting = 82570.87594113 -82174.36558308 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.13220074 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13751813 eV energy without entropy = -847.14911398 energy(sigma->0) = -847.14138342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3643296E-02 (-0.4450574E-03) number of electron 559.9999929 magnetization augmentation part 41.6791394 magnetization Broyden mixing: rms(total) = 0.13567E-01 rms(broyden)= 0.13561E-01 rms(prec ) = 0.17665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 3.1305 2.5412 1.1383 1.1383 1.1494 1.1494 0.8904 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78122.74838023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89127708 PAW double counting = 82472.73378724 -82076.17430444 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5304.82348508 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14116143 eV energy without entropy = -847.15275728 energy(sigma->0) = -847.14502671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4241361E-02 (-0.2894419E-03) number of electron 559.9999929 magnetization augmentation part 41.6785774 magnetization Broyden mixing: rms(total) = 0.94030E-02 rms(broyden)= 0.93946E-02 rms(prec ) = 0.12243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5971 3.4929 2.4518 2.1827 1.1383 1.1383 0.9069 1.0326 1.0150 1.0150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78129.97263698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91663348 PAW double counting = 82523.22685493 -82126.66714011 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5297.62905810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14540279 eV energy without entropy = -847.15699864 energy(sigma->0) = -847.14926807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4897230E-02 (-0.1212014E-03) number of electron 559.9999929 magnetization augmentation part 41.6763327 magnetization Broyden mixing: rms(total) = 0.35312E-02 rms(broyden)= 0.35249E-02 rms(prec ) = 0.53687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7127 4.8301 2.7678 2.4895 1.0833 1.0833 1.0815 1.0815 0.9145 0.9145 0.8813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78138.27215233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95110492 PAW double counting = 82619.88972097 -82223.33836681 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5289.36055076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15030002 eV energy without entropy = -847.16189587 energy(sigma->0) = -847.15416530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2289009E-02 (-0.4072089E-04) number of electron 559.9999929 magnetization augmentation part 41.6751149 magnetization Broyden mixing: rms(total) = 0.36952E-02 rms(broyden)= 0.36939E-02 rms(prec ) = 0.43636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7139 5.3237 2.8226 2.4711 1.0282 1.0282 1.0193 1.0193 1.2026 1.1141 0.8608 0.9632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78142.38556375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95527932 PAW double counting = 82637.54219687 -82240.99495636 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.24948910 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15258903 eV energy without entropy = -847.16418488 energy(sigma->0) = -847.15645431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1061342E-02 (-0.2000648E-04) number of electron 559.9999929 magnetization augmentation part 41.6752501 magnetization Broyden mixing: rms(total) = 0.25279E-02 rms(broyden)= 0.25262E-02 rms(prec ) = 0.30018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7225 5.6392 2.8179 2.4560 1.3041 1.3041 1.3132 0.9959 0.9959 1.0537 1.0537 0.8681 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78143.45353765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95011352 PAW double counting = 82621.58425096 -82225.03766011 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.17676108 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15365037 eV energy without entropy = -847.16524622 energy(sigma->0) = -847.15751565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) :-0.7433261E-03 (-0.2992569E-05) number of electron 559.9999929 magnetization augmentation part 41.6755494 magnetization Broyden mixing: rms(total) = 0.13274E-02 rms(broyden)= 0.13271E-02 rms(prec ) = 0.17035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8616 6.8288 3.2122 2.4953 2.4953 0.9677 0.9677 1.1747 1.1747 0.8686 1.0306 1.0306 0.9770 0.9770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78144.15088610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94658510 PAW double counting = 82610.61015645 -82214.06405804 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.47613509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15439370 eV energy without entropy = -847.16598955 energy(sigma->0) = -847.15825898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.5457829E-03 (-0.3857668E-05) number of electron 559.9999929 magnetization augmentation part 41.6758581 magnetization Broyden mixing: rms(total) = 0.70898E-03 rms(broyden)= 0.70829E-03 rms(prec ) = 0.86641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8596 7.0608 3.4171 2.6182 2.4841 1.2482 1.2482 0.9884 0.9884 1.0261 1.0261 0.8727 0.8727 1.0914 1.0914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78144.85713100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94414718 PAW double counting = 82604.47349973 -82207.92820895 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.76719043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15493948 eV energy without entropy = -847.16653533 energy(sigma->0) = -847.15880476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.1083630E-03 (-0.3156552E-05) number of electron 559.9999929 magnetization augmentation part 41.6755619 magnetization Broyden mixing: rms(total) = 0.66979E-03 rms(broyden)= 0.66865E-03 rms(prec ) = 0.74595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8203 7.3192 3.5459 2.8164 2.4794 1.2516 1.2516 0.9839 0.9839 1.1304 1.1304 0.9066 0.9066 0.9592 0.8197 0.8197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78145.02114354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94713272 PAW double counting = 82605.74237893 -82209.19690536 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.60645458 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15504784 eV energy without entropy = -847.16664369 energy(sigma->0) = -847.15891313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3411492E-04 (-0.3563538E-06) number of electron 559.9999929 magnetization augmentation part 41.6757363 magnetization Broyden mixing: rms(total) = 0.58753E-03 rms(broyden)= 0.58749E-03 rms(prec ) = 0.63508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8182 7.3422 3.7246 2.8135 2.4514 1.6467 1.2339 1.2339 1.0518 1.0518 0.8638 0.8981 0.8981 0.9609 0.9609 0.9802 0.9802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78145.07348369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94664007 PAW double counting = 82604.99602924 -82208.44941612 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.55479545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15508196 eV energy without entropy = -847.16667781 energy(sigma->0) = -847.15894724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1935547E-04 (-0.1955822E-06) number of electron 559.9999929 magnetization augmentation part 41.6757684 magnetization Broyden mixing: rms(total) = 0.27414E-03 rms(broyden)= 0.27403E-03 rms(prec ) = 0.31015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9078 7.8323 4.7079 2.9457 2.4958 2.2314 0.9968 0.9968 1.2335 1.2335 0.9743 0.9743 1.0643 0.8644 0.8644 0.9984 1.0093 1.0093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78145.11621815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94720328 PAW double counting = 82607.24651726 -82210.69941042 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.51313727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15510131 eV energy without entropy = -847.16669716 energy(sigma->0) = -847.15896660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8986412E-05 (-0.1548684E-06) number of electron 559.9999929 magnetization augmentation part 41.6757684 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46225.25117715 -Hartree energ DENC = -78145.18756065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94794378 PAW double counting = 82607.80858208 -82211.26119024 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.44282927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15511030 eV energy without entropy = -847.16670615 energy(sigma->0) = -847.15897558 -------------------------------------------------------------------------------------------------------- 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 -90.3336 2 -90.3105 3 -90.2642 4 -89.9514 5 -90.0749 6 -90.2236 7 -90.4259 8 -90.1790 9 -90.2460 10 -90.2300 11 -89.9226 12 -90.4643 13 -90.2103 14 -90.3823 15 -90.4733 16 -90.2924 17 -91.2198 18 -89.9670 19 -90.4193 20 -90.1953 21 -90.4986 22 -90.2540 23 -90.1764 24 -90.6771 25 -89.9447 26 -90.6098 27 -90.1885 28 -91.1910 29 -90.7993 30 -90.7118 31 -90.5050 32 -75.4357 33 -76.3644 34 -76.1581 35 -76.0165 36 -76.4501 37 -76.1416 38 -76.1473 39 -75.9862 40 -76.0617 41 -76.2505 42 -76.0697 43 -75.7201 44 -76.2116 45 -76.3323 46 -76.2141 47 -76.7858 48 -75.4647 49 -75.9738 50 -76.1058 51 -76.2222 52 -76.4151 53 -76.1934 54 -76.1656 55 -76.2374 56 -76.0485 57 -76.3638 58 -76.0490 59 -76.3841 60 -76.1226 61 -76.0731 62 -76.5143 63 -75.4667 64 -76.5355 65 -76.1403 66 -76.9662 67 -76.5049 68 -76.4476 69 -76.1214 70 -76.6334 71 -76.0722 72 -76.3877 73 -76.0571 74 -76.5762 75 -76.2875 76 -76.8294 77 -76.3033 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.034946 0.101877 0.033440 3.64319 1.18663 7.19093 -0.076534 -0.051963 -0.091344 2.92747 0.85530 14.24236 -0.023061 0.026196 -0.036012 0.98016 3.85214 3.50165 -0.002337 -0.023893 -0.038526 0.91191 3.70066 10.83196 -0.047605 0.561446 -0.595048 3.42637 3.59238 5.35134 -0.005932 0.017318 -0.091662 3.36139 3.35609 12.55566 0.034435 -0.001751 -0.031942 1.25716 6.12920 8.94385 -0.109103 -0.204449 0.242539 3.70061 6.06168 7.17946 -0.046175 -0.001794 0.038081 3.26841 5.73733 14.49295 -0.030352 0.049876 0.056227 1.10768 8.70983 3.42919 -0.002098 -0.007099 -0.049536 0.86185 8.51466 10.85531 0.425144 -0.357775 -0.039398 3.50580 8.47334 5.34819 -0.026343 -0.030220 -0.094906 3.38089 8.15725 12.63548 0.060754 -0.043312 -0.008190 6.08976 1.66641 9.05526 0.031235 -0.045637 -0.239740 8.47391 0.94253 7.21552 0.068373 -0.039772 -0.127017 7.94157 1.18960 14.44981 0.063492 -0.034469 -0.062174 5.81565 3.57445 3.47499 0.049595 -0.007340 -0.022754 5.84833 4.11701 10.79491 -0.267643 0.867683 -0.192312 8.25403 3.36542 5.37144 0.012321 0.066411 -0.098369 8.18211 3.45097 12.55662 0.012199 0.005195 0.012387 6.16166 6.59339 9.01815 -0.054885 -0.089866 0.095211 8.53625 5.87040 7.14229 0.069335 0.022802 0.016305 8.00272 6.36714 15.19824 0.010841 0.039387 -0.008981 5.88685 8.45173 3.45303 0.040863 0.001663 -0.010502 5.75108 8.99104 10.84739 0.405062 -0.661710 0.605381 8.35242 8.26439 5.29994 0.009440 0.009820 -0.121725 8.21527 8.34667 12.75252 0.001519 0.055237 -0.028111 9.42263 3.76254 15.25185 0.011955 -0.013213 0.003868 5.29590 2.07385 15.15237 -0.068957 -0.009832 0.001831 5.58039 4.97955 16.19498 0.053357 0.000623 -0.008913 0.69799 0.14651 2.41642 -0.012709 -0.017046 0.024432 0.79461 0.27824 10.26788 -0.080342 -0.047070 0.049213 2.93808 2.34424 6.28344 0.006393 0.003043 0.041963 2.88537 1.81174 12.91130 -0.027234 -0.064742 0.056790 1.50512 2.61629 2.51596 0.002367 0.039086 0.014828 1.52236 2.69321 9.71735 -0.026889 -0.179347 -0.063638 4.07524 4.76882 6.27120 0.022129 -0.069610 -0.004762 3.51163 4.24108 13.92520 0.058836 -0.057297 0.010324 4.53334 3.00847 4.30796 0.031112 -0.021746 0.015530 4.37021 3.65170 11.25589 -0.457691 -0.661427 1.109478 2.17067 4.24195 4.54961 -0.036234 0.019679 0.023929 1.94168 3.97432 12.02074 -0.041898 0.026127 -0.036569 2.60550 0.68284 8.34240 0.016833 -0.005660 -0.003632 1.45670 0.68021 14.92029 0.016501 -0.011198 0.008993 0.13701 1.40821 7.86991 -0.028746 0.022315 -0.007535 8.72934 2.24976 15.43716 0.023066 0.002008 -0.007035 0.49536 5.06854 2.56549 -0.006186 -0.018602 0.027612 0.69133 5.13438 10.09884 -0.301295 0.173239 -0.496492 3.00486 7.23003 6.27931 -0.011994 0.049914 -0.004914 3.76077 6.71201 13.27136 -0.026357 0.022944 -0.050975 1.61609 7.42942 2.49391 0.004046 0.005804 0.026750 1.40408 7.58213 9.65039 -0.055374 0.133335 -0.032447 4.11017 9.66701 6.28089 0.020362 -0.020295 0.030995 3.65815 9.21016 13.83985 0.012262 0.018815 0.023135 4.64460 7.88531 4.34328 0.011694 0.004212 0.037362 4.28641 8.47814 11.32577 0.159569 -0.055734 -0.010334 2.27596 9.10900 4.49739 -0.010963 0.025044 0.039608 1.82994 8.34924 12.16504 -0.044442 0.059988 -0.019533 2.70045 5.62431 8.39224 0.070699 0.017137 -0.070906 0.28041 6.25708 7.65577 -0.019872 0.060311 -0.085404 8.98526 5.21385 15.92883 -0.012145 -0.036663 -0.004400 5.43753 9.62382 2.44379 0.011206 -0.012311 0.017310 5.60880 0.78033 10.33861 0.070395 -0.059391 0.261463 7.96584 1.89758 6.00423 -0.025042 0.020304 0.047494 7.66074 1.97253 13.03558 -0.013235 -0.022453 0.024469 6.33914 2.30596 2.53196 -0.011532 0.025292 0.010350 6.42018 3.16217 9.60558 0.086790 -0.053258 0.208491 8.56655 4.33340 6.63840 -0.012682 -0.089037 -0.029547 9.03142 4.17259 13.71955 0.000983 -0.005298 0.001453 9.50238 3.20729 4.35038 0.047945 -0.033677 0.007685 9.22310 3.17975 11.40751 1.115773 -0.322576 -1.771852 6.98005 3.94776 4.55312 -0.040946 0.011425 0.018886 6.88436 4.24531 12.04929 0.005252 0.003238 0.007908 7.39455 0.94838 8.42524 -0.094625 0.025700 0.089973 6.50942 0.93374 15.21912 -0.034442 -0.003624 0.016228 4.95317 1.81032 7.91203 0.080708 0.016098 0.099150 3.82290 1.47557 15.48095 0.056039 0.028049 -0.004312 5.40081 4.76328 2.47208 -0.006847 -0.003922 -0.004539 5.72889 5.64051 10.25825 -0.197283 0.059647 -0.331917 8.05086 6.77733 5.88571 -0.034280 0.040074 0.009498 8.25626 7.00546 13.69208 0.009881 -0.072096 0.070530 6.37924 7.16884 2.51406 0.011208 0.018890 0.018105 6.31915 8.09314 9.62248 -0.010709 0.134006 -0.036899 8.66875 9.20291 6.59193 0.011747 -0.017801 0.028261 8.66054 9.54381 13.89907 -0.032955 0.038978 0.011075 9.59971 8.13111 4.27945 0.059465 -0.027617 0.025417 9.12757 8.07245 11.38136 -0.579563 0.531489 1.448316 7.08244 8.86113 4.48485 -0.049532 0.038252 0.005563 6.76144 8.82694 12.16223 0.011473 -0.001339 0.008356 7.56425 6.05952 8.42406 -0.027514 -0.005536 0.003434 6.58186 5.57873 15.05049 -0.072391 -0.016010 0.002468 5.06937 6.63853 7.82524 0.015322 0.022979 -0.038895 4.14723 5.70662 15.90059 -0.057342 0.039404 -0.062841 5.59290 3.34064 16.11310 0.018622 0.071050 0.003148 5.23891 2.50576 13.55765 0.006758 -0.033175 -0.036839 8.04139 7.52980 16.34931 -0.019427 -0.013665 -0.023700 1.20310 3.55736 15.76723 -0.000976 -0.022137 0.007379 1.78298 6.29740 14.86704 -0.034804 -0.063574 0.012823 6.04227 5.37597 17.71730 -0.014956 -0.021006 -0.045037 3.74350 6.61242 18.70373 -0.139686 0.069588 -0.178742 1.00570 1.09031 2.51267 0.003390 -0.016282 -0.014184 1.94674 2.90037 1.69924 0.007613 -0.015534 -0.006375 0.93543 5.96285 2.56643 0.010638 0.011712 -0.012602 2.04724 7.67811 1.65985 0.000465 -0.016880 0.000483 5.77267 0.81621 2.53088 0.002844 -0.015635 -0.028519 6.71537 2.57148 1.67677 0.000181 -0.012376 0.002444 5.77530 5.68547 2.53725 0.013292 0.018618 -0.011849 6.76885 7.42156 1.66092 0.003709 -0.019485 0.003459 6.00442 2.17411 13.03549 -0.011186 -0.003672 -0.023357 0.77049 0.11957 14.50546 0.013461 0.008928 0.004788 7.48194 8.31874 16.26064 -0.015009 -0.035534 -0.032349 1.47211 2.61712 15.82242 0.004114 0.017194 0.005457 1.34440 5.93579 15.65877 0.055913 0.024733 0.021971 6.98332 5.27923 17.93536 0.035789 0.027891 0.047774 4.62258 6.19682 18.79761 -0.041208 0.049347 0.052615 3.62390 6.57893 17.72976 -0.082144 0.064006 0.339664 ----------------------------------------------------------------------------------- total drift: 0.065249 0.081705 -0.002816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1551103001 eV energy without entropy= -847.1667061500 energy(sigma->0) = -847.15897558 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.501 2.117 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 0.605 0.926 0.474 2.005 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 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 0.983 0.514 2.118 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 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.468 2.032 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 0.905 0.444 1.951 29 0.624 0.959 0.476 2.060 30 0.628 0.976 0.493 2.097 31 0.626 0.973 0.493 2.092 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 1.237 2.977 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 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.233 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 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.988 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 2.991 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 1.233 2.992 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.949 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 2.994 0.007 4.243 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 2.997 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 2.968 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 2.977 0.005 4.212 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.963 0.006 4.207 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 1.241 2.982 0.007 4.230 93 1.231 3.007 0.005 4.242 94 1.238 2.973 0.006 4.217 95 1.233 2.990 0.005 4.229 96 1.243 2.987 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.243 2.961 0.011 4.215 100 1.240 2.966 0.010 4.217 101 1.250 2.932 0.015 4.197 102 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 0.153 112 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 0.152 0.006 0.000 0.158 116 0.155 0.006 0.000 0.161 117 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 108.14 239.34 16.13 363.61 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1065.875 User time (sec): 883.696 System time (sec): 182.179 Elapsed time (sec): 1067.239 Maximum memory used (kb): 944324. Average memory used (kb): N/A Minor page faults: 309564 Major page faults: 0 Voluntary context switches: 22441