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 03:14:12 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 1.66 41 1.67 8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 51 1.62 55 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 1.65 62 1.68 25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.857 0.544- 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- 92 1.63 100 1.64 94 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 1.66 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.360 0.435 0.594- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.408 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.149 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 0.567- 14 1.62 10 1.64 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.375 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 0.707 0.436 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.392 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 1.65 83 0.655 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.890 0.944 0.281- 16 1.62 27 1.63 86 0.889 0.979 0.593- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.67 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.67 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.675 0.572 0.642- 31 1.63 24 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.425 0.586 0.679- 31 1.64 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- 117 0.98 116 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 0.716 0.542 0.765- 100 0.97 116 0.475 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 0.300403990 0.087761870 0.607911680 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345047110 0.344487990 0.535947080 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.335395110 0.588909040 0.618639800 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347087440 0.836928770 0.539364240 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.815080540 0.122069270 0.616753310 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839688200 0.354162550 0.535973990 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.821326360 0.653438890 0.648710590 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.843080120 0.856686710 0.544312410 0.967017810 0.386097820 0.651019440 0.543436170 0.212747660 0.646762000 0.572964780 0.510908640 0.691340360 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.296161460 0.185865590 0.551118100 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360311510 0.435229320 0.594364880 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199221890 0.407830920 0.513092010 0.267386660 0.070075480 0.356091680 0.149458600 0.069812940 0.636833760 0.014060210 0.144516440 0.335923740 0.895760150 0.230924880 0.658940340 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386152410 0.688945300 0.566568840 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.375430820 0.945182230 0.590749490 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187821550 0.856609790 0.519241830 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922229000 0.535117520 0.679923470 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786200180 0.202415850 0.556423290 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.926834730 0.428216760 0.585617800 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706509610 0.435685300 0.514315280 0.758857240 0.097326340 0.359627710 0.668044240 0.095714860 0.649624130 0.508313220 0.185781620 0.337721450 0.392386830 0.151409120 0.660819400 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.847348940 0.718881250 0.584446690 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888799610 0.979461260 0.593291350 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693877970 0.905842730 0.519125030 0.776272950 0.621851440 0.359577360 0.675375430 0.572329250 0.642424100 0.520238550 0.681272050 0.334016810 0.425323270 0.585603600 0.678680850 0.574020320 0.342799300 0.687792920 0.537662990 0.257185600 0.578688600 0.825315270 0.772825900 0.697887760 0.123431280 0.365064630 0.673004900 0.183175210 0.646431940 0.634678620 0.619819790 0.551924480 0.756181240 0.384288200 0.678665140 0.798187050 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 0.616257450 0.223115120 0.556421720 0.079017400 0.012267170 0.619162030 0.767881520 0.853781420 0.694117800 0.151034060 0.268595000 0.675368980 0.137901510 0.609075330 0.668352620 0.716263470 0.541694930 0.765473300 0.474554840 0.635730310 0.802327870 0.372175330 0.675059910 0.756787330 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 0.30040399 0.08776187 0.60791168 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34504711 0.34448799 0.53594708 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33539511 0.58890904 0.61863980 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34708744 0.83692877 0.53936424 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81508054 0.12206927 0.61675331 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83968820 0.35416255 0.53597399 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82132636 0.65343889 0.64871059 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84308012 0.85668671 0.54431241 0.96701781 0.38609782 0.65101944 0.54343617 0.21274766 0.64676200 0.57296478 0.51090864 0.69134036 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29616146 0.18586559 0.55111810 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36031151 0.43522932 0.59436488 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19922189 0.40783092 0.51309201 0.26738666 0.07007548 0.35609168 0.14945860 0.06981294 0.63683376 0.01406021 0.14451644 0.33592374 0.89576015 0.23092488 0.65894034 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38615241 0.68894530 0.56656884 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37543082 0.94518223 0.59074949 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18782155 0.85660979 0.51924183 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92222900 0.53511752 0.67992347 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78620018 0.20241585 0.55642329 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92683473 0.42821676 0.58561780 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70650961 0.43568530 0.51431528 0.75885724 0.09732634 0.35962771 0.66804424 0.09571486 0.64962413 0.50831322 0.18578162 0.33772145 0.39238683 0.15140912 0.66081940 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84734894 0.71888125 0.58444669 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88879961 0.97946126 0.59329135 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69387797 0.90584273 0.51912503 0.77627295 0.62185144 0.35957736 0.67537543 0.57232925 0.64242410 0.52023855 0.68127205 0.33401681 0.42532327 0.58560360 0.67868085 0.57402032 0.34279930 0.68779292 0.53766299 0.25718560 0.57868860 0.82531527 0.77282590 0.69788776 0.12343128 0.36506463 0.67300490 0.18317521 0.64643194 0.63467862 0.61981979 0.55192448 0.75618124 0.38428820 0.67866514 0.79818705 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 0.61625745 0.22311512 0.55642172 0.07901740 0.01226717 0.61916203 0.76788152 0.85378142 0.69411780 0.15103406 0.26859500 0.67536898 0.13790151 0.60907533 0.66835262 0.71626347 0.54169493 0.76547330 0.47455484 0.63573031 0.80232787 0.37217533 0.67505991 0.75678733 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.92723261 0.85517975 14.24196031 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36224945 3.35680121 12.55599669 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26819728 5.73851814 14.49329527 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38213108 8.15530175 12.63605282 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.94240561 1.18948203 14.44909919 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.18219052 3.45107322 12.55662713 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 8.00326688 6.36731764 15.19778412 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21524247 8.34782944 12.75197696 9.42293099 3.76226071 15.25187511 5.29541594 2.07308128 15.15213317 5.58315217 4.97845728 16.19650073 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.88589204 1.81113379 12.91141849 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.51099065 4.24101377 13.92459021 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94128185 3.97403499 12.02055542 2.60550118 0.68283790 8.34240193 1.45637243 0.68027963 14.91953754 0.13700719 1.40821444 7.86991389 8.72857354 2.25020593 15.43744342 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76279265 6.71330347 13.27339348 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.65831805 9.21015811 13.83989001 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83019329 8.34707991 12.16463144 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98649449 5.21435635 15.92902948 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.66098614 1.97240482 13.03570678 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.03137420 4.17268114 13.71966642 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88445572 4.24545698 12.04921380 7.39454778 0.94837900 8.42524291 6.50963685 0.93267622 15.21918624 4.95316668 1.81031556 7.91203006 3.82354284 1.47537892 15.48146544 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.25683922 7.00500894 13.69223003 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.66074782 9.54418395 13.89943989 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76136898 8.82682143 12.16189508 7.56425203 6.05951942 8.42406333 6.58107431 5.57695936 15.05050624 5.06937091 6.63853286 7.82523894 4.14448605 5.70630887 15.89991778 5.59343768 3.34034607 16.11339244 5.23916023 2.50609879 13.55733134 8.04213609 7.53066287 16.34989112 1.20275389 3.55730658 15.76694344 1.78491786 6.29903968 14.86904761 6.03972238 5.37812875 17.71557211 3.74462719 6.61313030 18.69967079 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 6.00500980 2.17410513 13.03567000 0.76997083 0.11953523 14.50552991 7.48248325 8.31951937 16.26156970 1.47172421 2.61727563 15.82232835 1.34375644 5.93502492 15.65795131 6.97950046 5.27844874 17.93326352 4.62421422 6.19475957 18.79668059 3.62659551 6.57799978 17.72977140 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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) : 0.4234926E+04 (-0.2386620E+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 = 46226.83977635 -Hartree energ DENC = -76330.20790456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04059948 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01318969 eigenvalues EBANDS = -1934.81990843 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.92566894 eV energy without entropy = 4234.91247925 energy(sigma->0) = 4234.92127237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665207E+04 (-0.4563381E+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 = 46226.83977635 -Hartree energ DENC = -76330.20790456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04059948 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01637909 eigenvalues EBANDS = -6600.03058959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.28182283 eV energy without entropy = -430.29820191 energy(sigma->0) = -430.28728252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5130862E+03 (-0.5108745E+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 = 46226.83977635 -Hartree energ DENC = -76330.20790456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04059948 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01204093 eigenvalues EBANDS = -7113.11243040 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.36800179 eV energy without entropy = -943.38004272 energy(sigma->0) = -943.37201543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221348E+02 (-0.1216779E+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 = 46226.83977635 -Hartree energ DENC = -76330.20790456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04059948 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01197779 eigenvalues EBANDS = -7125.32584270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.58147723 eV energy without entropy = -955.59345502 energy(sigma->0) = -955.58546982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4008031E+00 (-0.4002491E+00) number of electron 559.9999896 magnetization augmentation part 51.8829518 magnetization Broyden mixing: rms(total) = 0.81267E+01 rms(broyden)= 0.81210E+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 = 46226.83977635 -Hartree energ DENC = -76330.20790456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04059948 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01196324 eigenvalues EBANDS = -7125.72663129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.98228037 eV energy without entropy = -955.99424361 energy(sigma->0) = -955.98626812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079998E+03 (-0.4704011E+02) number of electron 559.9999915 magnetization augmentation part 42.2453004 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 = 46226.83977635 -Hartree energ DENC = -77633.89695504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.97777466 PAW double counting = 45930.43496164 -45533.80055970 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5774.26623322 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.98246851 eV energy without entropy = -847.99406432 energy(sigma->0) = -847.98633378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4693099E+00 (-0.1440398E+01) number of electron 559.9999915 magnetization augmentation part 41.5654256 magnetization Broyden mixing: rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+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 = 46226.83977635 -Hartree energ DENC = -77841.88364366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.15650355 PAW double counting = 65627.42822338 -65230.47137893 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5577.31140618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.51315864 eV energy without entropy = -847.52475449 energy(sigma->0) = -847.51702393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3377886E+00 (-0.9604244E-01) number of electron 559.9999914 magnetization augmentation part 41.7781537 magnetization Broyden mixing: rms(total) = 0.59235E+00 rms(broyden)= 0.59234E+00 rms(prec ) = 0.60964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5577 1.0867 1.0867 2.4996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -77938.32027564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.13074649 PAW double counting = 75696.46743214 -75299.56975692 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.45205932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17537005 eV energy without entropy = -847.18696590 energy(sigma->0) = -847.17923534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4737902E-01 (-0.4077246E-01) number of electron 559.9999914 magnetization augmentation part 41.7037827 magnetization Broyden mixing: rms(total) = 0.85492E-01 rms(broyden)= 0.85446E-01 rms(prec ) = 0.96141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 2.5217 1.0374 1.0374 1.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78061.64417602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.03313993 PAW double counting = 83533.54754227 -83137.22209426 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.41094614 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12799103 eV energy without entropy = -847.13958688 energy(sigma->0) = -847.13185632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.6454438E-02 (-0.7205740E-02) number of electron 559.9999914 magnetization augmentation part 41.6604096 magnetization Broyden mixing: rms(total) = 0.59364E-01 rms(broyden)= 0.59335E-01 rms(prec ) = 0.67627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 2.5545 1.6611 1.0269 1.0269 0.6506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78084.64076282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59036048 PAW double counting = 83104.87747520 -82708.51602661 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.01403491 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13444547 eV energy without entropy = -847.14604132 energy(sigma->0) = -847.13831075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.9980194E-04 (-0.6664138E-03) number of electron 559.9999914 magnetization augmentation part 41.6739831 magnetization Broyden mixing: rms(total) = 0.33580E-01 rms(broyden)= 0.33577E-01 rms(prec ) = 0.42480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.5023 2.2540 1.0327 1.0327 1.0120 1.0120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78095.18253647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69293093 PAW double counting = 82892.21496939 -82495.77186592 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.65638680 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13434567 eV energy without entropy = -847.14594152 energy(sigma->0) = -847.13821095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1479165E-02 (-0.7011073E-03) number of electron 559.9999914 magnetization augmentation part 41.6742758 magnetization Broyden mixing: rms(total) = 0.11820E-01 rms(broyden)= 0.11808E-01 rms(prec ) = 0.20929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 2.9538 2.5216 1.1477 1.1477 0.9020 0.9238 0.9238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78111.98529873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83405736 PAW double counting = 82569.91090807 -82173.40159489 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.06243984 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13582483 eV energy without entropy = -847.14742068 energy(sigma->0) = -847.13969012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3639414E-02 (-0.4445864E-03) number of electron 559.9999914 magnetization augmentation part 41.6795647 magnetization Broyden mixing: rms(total) = 0.13546E-01 rms(broyden)= 0.13540E-01 rms(prec ) = 0.17667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 3.1316 2.5415 1.1441 1.1441 1.1481 1.1481 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78124.44776542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90291675 PAW double counting = 82471.97379506 -82075.41547261 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5304.72148122 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13946425 eV energy without entropy = -847.15106010 energy(sigma->0) = -847.14332953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4287851E-02 (-0.2924419E-03) number of electron 559.9999914 magnetization augmentation part 41.6790243 magnetization Broyden mixing: rms(total) = 0.93701E-02 rms(broyden)= 0.93616E-02 rms(prec ) = 0.12215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5983 3.4958 2.4472 2.2002 1.1381 1.1381 0.9031 1.0296 1.0163 1.0163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78131.73485159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92836463 PAW double counting = 82522.76549096 -82126.20678662 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5297.46451267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14375210 eV energy without entropy = -847.15534795 energy(sigma->0) = -847.14761738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4905999E-02 (-0.1205522E-03) number of electron 559.9999914 magnetization augmentation part 41.6768032 magnetization Broyden mixing: rms(total) = 0.35153E-02 rms(broyden)= 0.35091E-02 rms(prec ) = 0.53545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7125 4.8286 2.7686 2.4881 1.0839 1.0839 1.0820 1.0820 0.9117 0.9117 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78140.01138735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96230369 PAW double counting = 82619.53513151 -82222.98488728 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5289.21836186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14865810 eV energy without entropy = -847.16025395 energy(sigma->0) = -847.15252338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2284723E-02 (-0.4064925E-04) number of electron 559.9999914 magnetization augmentation part 41.6755749 magnetization Broyden mixing: rms(total) = 0.36574E-02 rms(broyden)= 0.36561E-02 rms(prec ) = 0.43330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7138 5.3256 2.8216 2.4716 1.0263 1.0263 1.0223 1.0223 1.1944 1.1176 0.9620 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78144.10595630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96651508 PAW double counting = 82636.35188294 -82239.80562432 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.12630340 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15094282 eV energy without entropy = -847.16253867 energy(sigma->0) = -847.15480810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1072110E-02 (-0.1942766E-04) number of electron 559.9999914 magnetization augmentation part 41.6757151 magnetization Broyden mixing: rms(total) = 0.24893E-02 rms(broyden)= 0.24877E-02 rms(prec ) = 0.29661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7258 5.6535 2.8210 2.4557 1.3142 1.3142 1.3139 1.0554 1.0554 0.8667 0.8667 0.9963 0.9963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78145.19314170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96146345 PAW double counting = 82620.74041150 -82224.19470186 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.03458950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15201493 eV energy without entropy = -847.16361078 energy(sigma->0) = -847.15588021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.7500998E-03 (-0.2957733E-05) number of electron 559.9999914 magnetization augmentation part 41.6760081 magnetization Broyden mixing: rms(total) = 0.13192E-02 rms(broyden)= 0.13189E-02 rms(prec ) = 0.16924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8623 6.8292 3.2141 2.4950 2.4950 0.9682 0.9682 1.1811 1.1811 0.8695 1.0273 1.0273 0.9771 0.9771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78145.89543173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95789200 PAW double counting = 82609.85984691 -82213.31459975 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.32901565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15276503 eV energy without entropy = -847.16436088 energy(sigma->0) = -847.15663031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5377690E-03 (-0.3694168E-05) number of electron 559.9999914 magnetization augmentation part 41.6763051 magnetization Broyden mixing: rms(total) = 0.70827E-03 rms(broyden)= 0.70762E-03 rms(prec ) = 0.86600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8637 7.0738 3.4277 2.6263 2.4825 1.2574 1.2574 0.9902 0.9902 1.0274 1.0274 0.8723 0.8723 1.0935 1.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78146.59120537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95555682 PAW double counting = 82603.81091942 -82207.26641852 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.63069834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15330280 eV energy without entropy = -847.16489865 energy(sigma->0) = -847.15716808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.1101317E-03 (-0.3192519E-05) number of electron 559.9999914 magnetization augmentation part 41.6760272 magnetization Broyden mixing: rms(total) = 0.67139E-03 rms(broyden)= 0.67025E-03 rms(prec ) = 0.74597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8243 7.3336 3.5613 2.8206 2.4786 1.2590 1.2590 0.9853 0.9853 1.1321 1.1321 0.9048 0.9048 0.9619 0.8228 0.8228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78146.75874520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95849116 PAW double counting = 82604.96128407 -82208.41659830 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.46638785 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15341293 eV energy without entropy = -847.16500878 energy(sigma->0) = -847.15727821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3274891E-04 (-0.3672008E-06) number of electron 559.9999914 magnetization augmentation part 41.6761960 magnetization Broyden mixing: rms(total) = 0.59338E-03 rms(broyden)= 0.59334E-03 rms(prec ) = 0.63984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8205 7.3443 3.7318 2.8231 2.4528 1.6399 1.2478 1.2478 1.0532 1.0532 0.8616 0.8972 0.8972 0.9626 0.9626 0.9763 0.9763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78146.81137890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95804927 PAW double counting = 82604.26322835 -82207.71743708 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.41445051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15344568 eV energy without entropy = -847.16504153 energy(sigma->0) = -847.15731096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1849067E-04 (-0.1951211E-06) number of electron 559.9999914 magnetization augmentation part 41.6762220 magnetization Broyden mixing: rms(total) = 0.27997E-03 rms(broyden)= 0.27986E-03 rms(prec ) = 0.31493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9091 7.8367 4.7085 2.9466 2.4916 2.2361 1.0015 1.0015 1.2437 1.2437 0.9725 0.9725 1.0059 1.0059 1.0507 1.0066 0.8657 0.8657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78146.85228670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95862434 PAW double counting = 82606.45854389 -82209.91228110 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.37460779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15346417 eV energy without entropy = -847.16506002 energy(sigma->0) = -847.15732945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8602503E-05 (-0.1518442E-06) number of electron 559.9999914 magnetization augmentation part 41.6762220 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46226.83977635 -Hartree energ DENC = -78146.92212255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95931373 PAW double counting = 82607.06362085 -82210.51708500 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.30574299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15347277 eV energy without entropy = -847.16506862 energy(sigma->0) = -847.15733806 -------------------------------------------------------------------------------------------------------- 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 -90.3329 2 -90.3104 3 -90.2610 4 -89.9518 5 -90.0709 6 -90.2238 7 -90.4222 8 -90.1775 9 -90.2458 10 -90.2158 11 -89.9230 12 -90.4629 13 -90.2104 14 -90.3803 15 -90.4736 16 -90.2924 17 -91.2192 18 -89.9674 19 -90.4200 20 -90.1955 21 -90.5002 22 -90.2543 23 -90.1762 24 -90.6836 25 -89.9452 26 -90.6106 27 -90.1887 28 -91.1990 29 -90.7991 30 -90.7102 31 -90.5025 32 -75.4362 33 -76.3647 34 -76.1580 35 -76.0102 36 -76.4506 37 -76.1394 38 -76.1473 39 -75.9786 40 -76.0620 41 -76.2514 42 -76.0699 43 -75.7144 44 -76.2111 45 -76.3318 46 -76.2139 47 -76.7863 48 -75.4652 49 -75.9718 50 -76.1058 51 -76.2303 52 -76.4157 53 -76.1907 54 -76.1656 55 -76.2292 56 -76.0488 57 -76.3625 58 -76.0492 59 -76.3761 60 -76.1220 61 -76.0724 62 -76.5148 63 -75.4672 64 -76.5360 65 -76.1404 66 -76.9701 67 -76.5055 68 -76.4480 69 -76.1213 70 -76.6343 71 -76.0724 72 -76.3870 73 -76.0574 74 -76.5769 75 -76.2878 76 -76.8203 77 -76.3033 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.036284 0.104505 0.034092 3.64319 1.18663 7.19093 -0.077221 -0.052045 -0.090728 2.92723 0.85518 14.24196 -0.005940 0.020255 -0.017226 0.98016 3.85214 3.50165 -0.002367 -0.023826 -0.038027 0.91191 3.70066 10.83196 -0.049681 0.559219 -0.601023 3.42637 3.59238 5.35134 -0.006064 0.017382 -0.091105 3.36225 3.35680 12.55600 -0.004474 -0.037458 -0.046416 1.25716 6.12920 8.94385 -0.109620 -0.203050 0.244637 3.70061 6.06168 7.17946 -0.046998 -0.001831 0.038702 3.26820 5.73852 14.49330 0.001209 -0.014267 0.057176 1.10768 8.70983 3.42919 -0.002143 -0.007011 -0.049074 0.86185 8.51466 10.85531 0.440150 -0.364163 -0.036258 3.50580 8.47334 5.34819 -0.026496 -0.030215 -0.094354 3.38213 8.15530 12.63605 0.022876 0.039189 -0.029203 6.08976 1.66641 9.05526 0.030749 -0.045576 -0.240301 8.47391 0.94253 7.21552 0.068910 -0.039618 -0.126993 7.94241 1.18948 14.44910 0.024022 -0.021696 -0.017470 5.81565 3.57445 3.47499 0.049506 -0.007312 -0.022199 5.84833 4.11701 10.79491 -0.266378 0.867679 -0.193440 8.25403 3.36542 5.37144 0.012361 0.066556 -0.097882 8.18219 3.45107 12.55663 0.011252 0.005881 0.011058 6.16166 6.59339 9.01815 -0.054889 -0.089768 0.094244 8.53625 5.87040 7.14229 0.070347 0.022954 0.016680 8.00327 6.36732 15.19778 -0.019662 0.033947 0.022542 5.88685 8.45173 3.45303 0.040763 0.001758 -0.010009 5.75108 8.99104 10.84739 0.394845 -0.660454 0.596025 8.35242 8.26439 5.29994 0.009455 0.009749 -0.121303 8.21524 8.34783 12.75198 0.009840 0.010959 -0.000266 9.42293 3.76226 15.25188 -0.009758 0.000885 -0.000436 5.29542 2.07308 15.15213 -0.020476 0.007381 0.006410 5.58315 4.97846 16.19650 -0.171920 0.036910 -0.137080 0.69799 0.14651 2.41642 -0.012776 -0.016919 0.024290 0.79461 0.27824 10.26788 -0.081174 -0.048513 0.052083 2.93808 2.34424 6.28344 0.006438 0.003244 0.041680 2.88589 1.81113 12.91142 -0.021799 -0.028345 0.039666 1.50512 2.61629 2.51596 0.002326 0.039105 0.014671 1.52236 2.69321 9.71735 -0.027841 -0.181460 -0.066483 4.07524 4.76882 6.27120 0.022184 -0.069664 -0.005024 3.51099 4.24101 13.92459 0.055873 -0.011063 0.034536 4.53334 3.00847 4.30796 0.031219 -0.021666 0.015256 4.37021 3.65170 11.25589 -0.451364 -0.657604 1.102727 2.17067 4.24195 4.54961 -0.036407 0.019750 0.023666 1.94128 3.97403 12.02056 -0.015560 0.020769 -0.021942 2.60550 0.68284 8.34240 0.016979 -0.005761 -0.004096 1.45637 0.68028 14.91954 0.019124 -0.005198 0.016989 0.13701 1.40821 7.86991 -0.029427 0.021950 -0.007878 8.72857 2.25021 15.43744 0.026713 -0.002013 -0.010127 0.49536 5.06854 2.56549 -0.006258 -0.018486 0.027430 0.69133 5.13438 10.09884 -0.302380 0.174464 -0.498367 3.00486 7.23003 6.27931 -0.011911 0.050138 -0.005231 3.76279 6.71330 13.27339 -0.017866 -0.020922 -0.055859 1.61609 7.42942 2.49391 0.004007 0.005792 0.026606 1.40408 7.58213 9.65039 -0.057684 0.132204 -0.037656 4.11017 9.66701 6.28089 0.020409 -0.020307 0.030766 3.65832 9.21016 13.83989 0.007202 0.008534 0.012404 4.64460 7.88531 4.34328 0.011795 0.004284 0.037094 4.28641 8.47814 11.32577 0.163179 -0.060471 -0.007821 2.27596 9.10900 4.49739 -0.011130 0.025126 0.039359 1.83019 8.34708 12.16463 -0.021004 0.058353 -0.008486 2.70045 5.62431 8.39224 0.071459 0.017096 -0.071548 0.28041 6.25708 7.65577 -0.020792 0.060138 -0.086476 8.98649 5.21436 15.92903 -0.024135 -0.037453 -0.013605 5.43753 9.62382 2.44379 0.011153 -0.012184 0.017138 5.60880 0.78033 10.33861 0.071152 -0.059860 0.261953 7.96584 1.89758 6.00423 -0.025183 0.020398 0.047392 7.66099 1.97240 13.03571 -0.012986 -0.012393 0.008498 6.33914 2.30596 2.53196 -0.011572 0.025313 0.010170 6.42018 3.16217 9.60558 0.086553 -0.053103 0.208904 8.56655 4.33340 6.63840 -0.012942 -0.089181 -0.029816 9.03137 4.17268 13.71967 0.000779 -0.005950 0.002987 9.50238 3.20729 4.35038 0.047962 -0.033594 0.007473 9.22310 3.17975 11.40751 1.111800 -0.323617 -1.770867 6.98005 3.94776 4.55312 -0.041148 0.011499 0.018628 6.88446 4.24546 12.04921 0.005898 0.000705 0.009270 7.39455 0.94838 8.42524 -0.094793 0.025724 0.090227 6.50964 0.93268 15.21919 -0.026590 0.014001 -0.000729 4.95317 1.81032 7.91203 0.080990 0.016198 0.099291 3.82354 1.47538 15.48147 0.014711 0.010912 -0.019437 5.40081 4.76328 2.47208 -0.006907 -0.003788 -0.004783 5.72889 5.64051 10.25825 -0.197767 0.059961 -0.331543 8.05086 6.77733 5.88571 -0.034488 0.040278 0.009287 8.25684 7.00501 13.69223 0.005700 -0.033374 0.039716 6.37924 7.16884 2.51406 0.011162 0.018860 0.017928 6.31915 8.09314 9.62248 -0.009987 0.134228 -0.036759 8.66875 9.20291 6.59193 0.011556 -0.017774 0.028136 8.66075 9.54418 13.89944 -0.023911 0.015135 -0.005984 9.59971 8.13111 4.27945 0.059484 -0.027510 0.025213 9.12757 8.07245 11.38136 -0.583392 0.536001 1.447890 7.08244 8.86113 4.48485 -0.049703 0.038340 0.005342 6.76137 8.82682 12.16190 0.015057 0.002560 0.016457 7.56425 6.05952 8.42406 -0.028019 -0.005389 0.003726 6.58107 5.57696 15.05051 0.007762 0.028292 -0.008658 5.06937 6.63853 7.82524 0.015619 0.023100 -0.038677 4.14449 5.70631 15.89992 0.104750 -0.021384 0.001288 5.59344 3.34035 16.11339 0.019953 0.041035 -0.000491 5.23916 2.50610 13.55733 0.010178 -0.037111 -0.028201 8.04214 7.53066 16.34989 -0.023867 -0.043487 -0.047155 1.20275 3.55731 15.76694 0.014842 -0.019698 0.012707 1.78492 6.29904 14.86905 -0.077810 -0.046029 -0.005438 6.03972 5.37813 17.71557 -0.008423 -0.008610 0.027432 3.74463 6.61313 18.69967 -0.032892 0.036624 0.029922 1.00570 1.09031 2.51267 0.003330 -0.016247 -0.014136 1.94674 2.90037 1.69924 0.007548 -0.015474 -0.006296 0.93543 5.96285 2.56643 0.010575 0.011777 -0.012541 2.04724 7.67811 1.65985 0.000396 -0.016787 0.000553 5.77267 0.81621 2.53088 0.002778 -0.015607 -0.028465 6.71537 2.57148 1.67677 0.000142 -0.012322 0.002547 5.77530 5.68547 2.53725 0.013238 0.018692 -0.011772 6.76885 7.42156 1.66092 0.003671 -0.019386 0.003550 6.00501 2.17411 13.03567 -0.016305 -0.001961 -0.021831 0.76997 0.11954 14.50553 0.012672 0.004307 0.001673 7.48248 8.31952 16.26157 -0.016958 -0.035763 -0.034590 1.47172 2.61728 15.82233 0.009503 0.008837 0.006078 1.34376 5.93502 15.65795 0.055212 0.022747 0.030784 6.97950 5.27845 17.93326 0.090482 0.028303 0.079393 4.62421 6.19476 18.79668 -0.131845 0.094012 0.041711 3.62660 6.57800 17.72977 -0.106996 0.057717 0.145504 ----------------------------------------------------------------------------------- total drift: 0.071879 0.073714 -0.003676 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1534727719 eV energy without entropy= -847.1650686216 energy(sigma->0) = -847.15733806 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.152 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 0.971 0.494 2.089 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 0.986 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 0.943 0.467 2.029 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.904 0.443 1.950 29 0.624 0.959 0.476 2.060 30 0.628 0.976 0.492 2.096 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 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.960 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 2.989 0.006 4.229 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 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.949 0.006 4.196 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.994 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 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.219 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.977 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 4.188 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 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.982 0.007 4.229 93 1.231 3.007 0.005 4.242 94 1.238 2.971 0.006 4.216 95 1.233 2.991 0.005 4.229 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.209 98 1.245 2.959 0.011 4.215 99 1.243 2.962 0.011 4.216 100 1.241 2.968 0.010 4.219 101 1.250 2.933 0.015 4.198 102 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 0.154 0.006 0.000 0.160 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.14 239.34 16.13 363.61 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1005.683 User time (sec): 820.289 System time (sec): 185.394 Elapsed time (sec): 1006.903 Maximum memory used (kb): 941724. Average memory used (kb): N/A Minor page faults: 295450 Major page faults: 0 Voluntary context switches: 21790