vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 20:56:56 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.63 15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.839 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.820 0.654 0.649- 92 1.63 97 1.63 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 0.856 0.544- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.572 0.511 0.692- 92 1.63 100 1.63 95 1.64 94 1.64 32 0.072 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.029 0.438- 12 1.62 1 1.63 34 0.302 0.241 0.268- 2 1.63 6 1.63 35 0.298 0.186 0.551- 3 1.64 7 1.66 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 0.436 0.595- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.150 0.070 0.637- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.659- 17 1.65 29 1.67 48 0.051 0.520 0.110- 104 1.00 4 1.61 49 0.071 0.527 0.431- 5 1.63 8 1.63 50 0.308 0.742 0.268- 9 1.63 13 1.63 51 0.386 0.689 0.567- 14 1.62 10 1.64 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.376 0.945 0.591- 3 1.62 14 1.62 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.857 0.519- 14 1.63 12 1.64 60 0.277 0.577 0.358- 8 1.63 9 1.63 61 0.029 0.642 0.327- 23 1.62 8 1.62 62 0.922 0.536 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.786 0.202 0.556- 17 1.64 21 1.64 67 0.651 0.237 0.108- 107 0.97 18 1.67 68 0.659 0.325 0.410- 15 1.63 19 1.63 69 0.879 0.445 0.283- 23 1.62 20 1.62 70 0.926 0.428 0.586- 21 1.61 29 1.63 71 0.975 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.436 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.151 0.661- 30 1.62 3 1.65 79 0.554 0.489 0.106- 108 1.00 18 1.61 80 0.588 0.579 0.438- 19 1.62 22 1.62 81 0.826 0.696 0.251- 23 1.62 27 1.63 82 0.846 0.719 0.585- 28 1.64 24 1.65 83 0.655 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.890 0.944 0.281- 16 1.62 27 1.63 86 0.888 0.979 0.593- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.67 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.67 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.674 0.574 0.644- 31 1.63 24 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.424 0.585 0.679- 31 1.64 10 1.66 95 0.573 0.343 0.689- 30 1.62 31 1.64 96 0.539 0.259 0.579- 110 0.98 30 1.65 97 0.826 0.774 0.698- 112 0.97 24 1.63 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.182 0.647 0.634- 114 0.97 10 1.63 100 0.621 0.548 0.757- 115 0.97 31 1.63 101 0.383 0.680 0.797- 117 0.97 116 0.99 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.616 0.224 0.557- 96 0.98 111 0.079 0.012 0.619- 45 0.98 112 0.768 0.855 0.694- 97 0.97 113 0.151 0.269 0.676- 98 0.98 114 0.134 0.609 0.667- 99 0.97 115 0.718 0.539 0.766- 100 0.97 116 0.472 0.633 0.801- 101 0.99 117 0.371 0.678 0.755- 101 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.128209070 0.127878220 0.385805960 0.373878220 0.121776770 0.306941700 0.301028720 0.087503860 0.608092730 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345134840 0.344615610 0.536055050 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.334524100 0.589238410 0.618921010 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347417110 0.837014290 0.539418460 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814872440 0.121849820 0.616743120 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839470770 0.353786730 0.535959460 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.820291650 0.654272770 0.649214360 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842896870 0.856313790 0.544427150 0.966350070 0.386312680 0.651093740 0.543446980 0.213286570 0.647268840 0.571833440 0.510591000 0.692495790 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.297577090 0.185754040 0.551414070 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360039240 0.435628820 0.594545390 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199155760 0.407373300 0.513138460 0.267386660 0.070075480 0.356091680 0.149962170 0.069756410 0.636878760 0.014060210 0.144516440 0.335923740 0.895765320 0.230819640 0.658848290 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386449390 0.688971240 0.566769290 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376046690 0.945004840 0.590901500 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.188144900 0.857044600 0.519166560 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922179890 0.535698590 0.679746860 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786050630 0.201790900 0.556297040 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.925880920 0.428034400 0.585724090 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706509540 0.435698030 0.514333300 0.758857240 0.097326340 0.359627710 0.667901340 0.096022890 0.649786070 0.508313220 0.185781620 0.337721450 0.392814850 0.150751300 0.661054080 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.845787190 0.718630530 0.584706760 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888325670 0.979160590 0.593398770 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693915590 0.905919920 0.519146590 0.776272950 0.621851440 0.359577360 0.674059970 0.573683330 0.643998950 0.520238550 0.681272050 0.334016810 0.423964250 0.585448510 0.679161470 0.572724280 0.342845930 0.688662490 0.538669460 0.259173830 0.579347160 0.826469470 0.774377440 0.697878940 0.122785370 0.365488350 0.673220500 0.181644760 0.646916660 0.633957930 0.621027450 0.547823630 0.757390640 0.383203660 0.680088430 0.796749660 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 0.616387480 0.223675270 0.556920820 0.079426970 0.012280580 0.619275730 0.768108100 0.854677340 0.694451470 0.150600460 0.269065110 0.675535130 0.133942560 0.608937470 0.666894480 0.718219310 0.538685500 0.765826590 0.472392110 0.633388870 0.800754040 0.370764400 0.677950100 0.755493240 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 0.30102872 0.08750386 0.60809273 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34513484 0.34461561 0.53605505 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33452410 0.58923841 0.61892101 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34741711 0.83701429 0.53941846 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81487244 0.12184982 0.61674312 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83947077 0.35378673 0.53595946 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82029165 0.65427277 0.64921436 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84289687 0.85631379 0.54442715 0.96635007 0.38631268 0.65109374 0.54344698 0.21328657 0.64726884 0.57183344 0.51059100 0.69249579 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29757709 0.18575404 0.55141407 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36003924 0.43562882 0.59454539 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19915576 0.40737330 0.51313846 0.26738666 0.07007548 0.35609168 0.14996217 0.06975641 0.63687876 0.01406021 0.14451644 0.33592374 0.89576532 0.23081964 0.65884829 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38644939 0.68897124 0.56676929 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37604669 0.94500484 0.59090150 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18814490 0.85704460 0.51916656 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92217989 0.53569859 0.67974686 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78605063 0.20179090 0.55629704 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92588092 0.42803440 0.58572409 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70650954 0.43569803 0.51433330 0.75885724 0.09732634 0.35962771 0.66790134 0.09602289 0.64978607 0.50831322 0.18578162 0.33772145 0.39281485 0.15075130 0.66105408 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84578719 0.71863053 0.58470676 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88832567 0.97916059 0.59339877 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69391559 0.90591992 0.51914659 0.77627295 0.62185144 0.35957736 0.67405997 0.57368333 0.64399895 0.52023855 0.68127205 0.33401681 0.42396425 0.58544851 0.67916147 0.57272428 0.34284593 0.68866249 0.53866946 0.25917383 0.57934716 0.82646947 0.77437744 0.69787894 0.12278537 0.36548835 0.67322050 0.18164476 0.64691666 0.63395793 0.62102745 0.54782363 0.75739064 0.38320366 0.68008843 0.79674966 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 0.61638748 0.22367527 0.55692082 0.07942697 0.01228058 0.61927573 0.76810810 0.85467734 0.69445147 0.15060046 0.26906511 0.67553513 0.13394256 0.60893747 0.66689448 0.71821931 0.53868550 0.76582659 0.47239211 0.63338887 0.80075404 0.37076440 0.67795010 0.75549324 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.93332018 0.85266561 14.24620189 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36310432 3.35804478 12.55852617 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.25970988 5.74172762 14.49988337 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38534349 8.15613509 12.63732307 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.94037781 1.18734364 14.44886046 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.18007181 3.44741111 12.55628672 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.99318433 6.37544324 15.20958628 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21345683 8.34419559 12.75466505 9.41642431 3.76435437 15.25361579 5.29552128 2.07833259 15.16400726 5.57212803 4.97536209 16.22356977 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.89968639 1.81004681 12.91835238 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50833757 4.24490662 13.92881914 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94063746 3.96957579 12.02164364 2.60550118 0.68283790 8.34240193 1.46127937 0.67972878 14.92059179 0.13700719 1.40821444 7.86991389 8.72862392 2.24918043 15.43528691 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76568652 6.71355623 13.27808956 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.66431928 9.20842956 13.84345125 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83334411 8.35131684 12.16286803 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98601595 5.22001848 15.92489192 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65952887 1.96631510 13.03274904 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.02207997 4.17090416 13.72215655 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88445504 4.24558103 12.04963597 7.39454778 0.94837900 8.42524291 6.50824439 0.93567777 15.22298012 4.95316668 1.81031556 7.91203006 3.82771360 1.46896891 15.48696345 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.24162103 7.00256585 13.69832287 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.65612959 9.54125412 13.90195650 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76173556 8.82757359 12.16240018 7.56425203 6.05951942 8.42406333 6.56825605 5.59015395 15.08740132 5.06937091 6.63853286 7.82523894 4.13124332 5.70479762 15.91117759 5.58080866 3.34080045 16.13376444 5.24896759 2.52547274 13.57275987 8.05338299 7.54578158 16.34968449 1.19645994 3.56143544 15.77199444 1.77000467 6.30376295 14.85216352 6.05149020 5.33816875 17.74390555 3.73405909 6.62699929 18.66599607 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 6.00627685 2.17956341 13.04736276 0.77396181 0.11966590 14.50819363 7.48469112 8.32824950 16.26938681 1.46749907 2.62185653 15.82622085 1.30517917 5.93368157 15.62379047 6.99855879 5.24912389 17.94154029 4.60313989 6.17194383 18.75980941 3.61284696 6.60616272 17.69945387 -------------------------------------------------------------------------------------------------------- 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 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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 1349 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) : 0.4234240E+04 (-0.2386582E+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 = 46119.60619664 -Hartree energ DENC = -76223.60764887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99812034 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01106024 eigenvalues EBANDS = -1934.82773483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.23990992 eV energy without entropy = 4234.22884968 energy(sigma->0) = 4234.23622317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664730E+04 (-0.4563090E+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 = 46119.60619664 -Hartree energ DENC = -76223.60764887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99812034 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02338459 eigenvalues EBANDS = -6599.57016842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.49019932 eV energy without entropy = -430.51358391 energy(sigma->0) = -430.49799418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128961E+03 (-0.5106876E+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 = 46119.60619664 -Hartree energ DENC = -76223.60764887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99812034 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01191316 eigenvalues EBANDS = -7112.45481226 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.38631460 eV energy without entropy = -943.39822775 energy(sigma->0) = -943.39028565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1219171E+02 (-0.1214661E+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 = 46119.60619664 -Hartree energ DENC = -76223.60764887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99812034 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01186574 eigenvalues EBANDS = -7124.64647867 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57802842 eV energy without entropy = -955.58989416 energy(sigma->0) = -955.58198367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4005644E+00 (-0.4000261E+00) number of electron 559.9999826 magnetization augmentation part 51.8851060 magnetization Broyden mixing: rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01 rms(prec ) = 0.84375E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -76223.60764887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99812034 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01185514 eigenvalues EBANDS = -7125.04703249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.97859285 eV energy without entropy = -955.99044798 energy(sigma->0) = -955.98254456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080178E+03 (-0.4705096E+02) number of electron 559.9999858 magnetization augmentation part 42.2465926 magnetization Broyden mixing: rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01 rms(prec ) = 0.37970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -77527.48843593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.94122324 PAW double counting = 45925.87266410 -45529.24074770 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5773.38045546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.96078831 eV energy without entropy = -847.97238412 energy(sigma->0) = -847.96465358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4673996E+00 (-0.1441077E+01) number of electron 559.9999859 magnetization augmentation part 41.5667121 magnetization Broyden mixing: rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01 rms(prec ) = 0.14898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -77735.36346753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.11275842 PAW double counting = 65614.56556513 -65217.61151892 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.53168930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.49338874 eV energy without entropy = -847.50498458 energy(sigma->0) = -847.49725402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3368785E+00 (-0.9619810E-01) number of electron 559.9999858 magnetization augmentation part 41.7795175 magnetization Broyden mixing: rms(total) = 0.59265E+00 rms(broyden)= 0.59263E+00 rms(prec ) = 0.60993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 1.0865 1.0865 2.4989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -77831.71974432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.08206122 PAW double counting = 75672.50402135 -75275.60910644 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5483.74870554 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15651027 eV energy without entropy = -847.16810611 energy(sigma->0) = -847.16037555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4761131E-01 (-0.4082908E-01) number of electron 559.9999858 magnetization augmentation part 41.7051737 magnetization Broyden mixing: rms(total) = 0.85456E-01 rms(broyden)= 0.85410E-01 rms(prec ) = 0.96107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 2.5221 1.0371 1.0371 1.4005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -77955.01071920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.98213238 PAW double counting = 83507.33291073 -83111.01123356 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5365.73695278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10889896 eV energy without entropy = -847.12049480 energy(sigma->0) = -847.11276424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6697629E-02 (-0.7265739E-02) number of electron 559.9999858 magnetization augmentation part 41.6618490 magnetization Broyden mixing: rms(total) = 0.59471E-01 rms(broyden)= 0.59441E-01 rms(prec ) = 0.67721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.5545 1.6530 1.0260 1.0260 0.6512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -77978.02250155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54185463 PAW double counting = 83084.71847425 -82688.36127493 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5343.32711247 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11559659 eV energy without entropy = -847.12719243 energy(sigma->0) = -847.11946187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1045286E-04 (-0.6673740E-03) number of electron 559.9999858 magnetization augmentation part 41.6753927 magnetization Broyden mixing: rms(total) = 0.33773E-01 rms(broyden)= 0.33770E-01 rms(prec ) = 0.42651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 2.5028 2.2502 1.0332 1.0332 1.0113 1.0113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -77988.48452589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64329609 PAW double counting = 82873.58929914 -82477.15083189 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.04778705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11558613 eV energy without entropy = -847.12718198 energy(sigma->0) = -847.11945142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1505078E-02 (-0.7003577E-03) number of electron 559.9999858 magnetization augmentation part 41.6756173 magnetization Broyden mixing: rms(total) = 0.11822E-01 rms(broyden)= 0.11810E-01 rms(prec ) = 0.20944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 2.9545 2.5211 1.1478 1.1478 0.9057 0.9228 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78005.32380073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78561150 PAW double counting = 82548.83738452 -82152.33239978 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5316.41885019 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11709121 eV energy without entropy = -847.12868706 energy(sigma->0) = -847.12095649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3591296E-02 (-0.4493160E-03) number of electron 559.9999858 magnetization augmentation part 41.6808667 magnetization Broyden mixing: rms(total) = 0.13540E-01 rms(broyden)= 0.13534E-01 rms(prec ) = 0.17657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 3.1325 2.5413 1.1377 1.1377 1.1502 1.1502 0.8924 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78017.82144628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85473896 PAW double counting = 82450.07449259 -82053.52012309 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5304.04330816 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12068251 eV energy without entropy = -847.13227836 energy(sigma->0) = -847.12454779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4257826E-02 (-0.2927052E-03) number of electron 559.9999858 magnetization augmentation part 41.6804780 magnetization Broyden mixing: rms(total) = 0.93920E-02 rms(broyden)= 0.93835E-02 rms(prec ) = 0.12232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5913 3.4650 2.4626 2.1422 1.1398 1.1398 0.9018 1.0360 1.0171 1.0171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78025.07002785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87933863 PAW double counting = 82500.21775256 -82103.66284059 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5296.82412656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12494033 eV energy without entropy = -847.13653618 energy(sigma->0) = -847.12880562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4819432E-02 (-0.1172642E-03) number of electron 559.9999858 magnetization augmentation part 41.6780670 magnetization Broyden mixing: rms(total) = 0.34719E-02 rms(broyden)= 0.34657E-02 rms(prec ) = 0.53856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7101 4.8173 2.7611 2.4922 1.0896 1.0896 1.0767 1.0767 0.9104 0.9104 0.8775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78033.16837623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91402450 PAW double counting = 82594.63982321 -82198.09378190 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5288.75641282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12975976 eV energy without entropy = -847.14135561 energy(sigma->0) = -847.13362505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2377896E-02 (-0.4177617E-04) number of electron 559.9999858 magnetization augmentation part 41.6769453 magnetization Broyden mixing: rms(total) = 0.37219E-02 rms(broyden)= 0.37206E-02 rms(prec ) = 0.43941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7175 5.3335 2.8273 2.4699 1.0372 1.0372 1.2254 1.0196 1.0196 1.1092 0.9518 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78037.44352650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91842571 PAW double counting = 82614.56955364 -82218.02736463 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.48418936 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13213766 eV energy without entropy = -847.14373351 energy(sigma->0) = -847.13600294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1083900E-02 (-0.2121165E-04) number of electron 559.9999858 magnetization augmentation part 41.6770923 magnetization Broyden mixing: rms(total) = 0.25410E-02 rms(broyden)= 0.25392E-02 rms(prec ) = 0.30135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 5.6376 2.8203 2.4592 1.0033 1.0033 1.2656 1.2656 1.3307 1.0541 1.0541 0.8560 0.8560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78038.53474612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91282837 PAW double counting = 82598.25404140 -82201.71248651 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.38782217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13322156 eV energy without entropy = -847.14481741 energy(sigma->0) = -847.13708684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.7171954E-03 (-0.3092490E-05) number of electron 559.9999858 magnetization augmentation part 41.6773853 magnetization Broyden mixing: rms(total) = 0.13414E-02 rms(broyden)= 0.13411E-02 rms(prec ) = 0.17205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8600 6.8195 3.1974 2.4972 2.4972 0.9705 0.9705 1.1747 1.1747 0.8701 1.0258 1.0258 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78039.21854203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90971426 PAW double counting = 82587.92988439 -82191.38879770 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.70116116 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13393876 eV energy without entropy = -847.14553461 energy(sigma->0) = -847.13780404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.5574070E-03 (-0.3940213E-05) number of electron 559.9999858 magnetization augmentation part 41.6776838 magnetization Broyden mixing: rms(total) = 0.69810E-03 rms(broyden)= 0.69736E-03 rms(prec ) = 0.85694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8580 7.0746 3.4260 2.6141 2.4871 0.9903 0.9903 1.2322 1.2322 1.0227 1.0227 0.8684 0.8684 1.0914 1.0914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78039.93338018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90726674 PAW double counting = 82581.43357861 -82184.89327313 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.98365168 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13449616 eV energy without entropy = -847.14609201 energy(sigma->0) = -847.13836145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1075714E-03 (-0.3004104E-05) number of electron 559.9999858 magnetization augmentation part 41.6774077 magnetization Broyden mixing: rms(total) = 0.63977E-03 rms(broyden)= 0.63869E-03 rms(prec ) = 0.71786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8189 7.3232 3.5635 2.8120 2.4808 1.2487 1.2487 0.9861 0.9861 1.1507 1.1068 0.9141 0.9141 0.9646 0.7924 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78040.09717428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90998534 PAW double counting = 82582.72419776 -82186.18374580 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.82283024 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13460374 eV energy without entropy = -847.14619958 energy(sigma->0) = -847.13846902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3585021E-04 (-0.3442606E-06) number of electron 559.9999858 magnetization augmentation part 41.6775602 magnetization Broyden mixing: rms(total) = 0.57027E-03 rms(broyden)= 0.57023E-03 rms(prec ) = 0.61835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8204 7.3703 3.7467 2.8098 2.4522 1.6649 1.2182 1.2182 1.0517 1.0517 0.8643 0.8897 0.8897 0.9646 0.9646 0.9853 0.9853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78040.15088308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90970411 PAW double counting = 82582.03372090 -82185.49215294 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.76999205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13463959 eV energy without entropy = -847.14623543 energy(sigma->0) = -847.13850487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1982039E-04 (-0.1929020E-06) number of electron 559.9999858 magnetization augmentation part 41.6776013 magnetization Broyden mixing: rms(total) = 0.26787E-03 rms(broyden)= 0.26778E-03 rms(prec ) = 0.30422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9060 7.8169 4.6978 2.9447 2.4973 2.2423 0.9948 0.9948 1.2134 1.2134 0.9835 0.9835 1.0187 1.0187 1.0665 1.0021 0.8572 0.8572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78040.19634607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91023045 PAW double counting = 82584.34017778 -82187.79808332 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.72560172 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13465941 eV energy without entropy = -847.14625526 energy(sigma->0) = -847.13852469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9093739E-05 (-0.1608347E-06) number of electron 559.9999858 magnetization augmentation part 41.6776013 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46119.60619664 -Hartree energ DENC = -78040.26704733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91108709 PAW double counting = 82584.92775322 -82188.38539657 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.65602839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13466850 eV energy without entropy = -847.14626435 energy(sigma->0) = -847.13853378 -------------------------------------------------------------------------------------------------------- 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 -90.3290 2 -90.3080 3 -90.2522 4 -89.9509 5 -90.0724 6 -90.2223 7 -90.4279 8 -90.1773 9 -90.2444 10 -90.2277 11 -89.9221 12 -90.4583 13 -90.2090 14 -90.3765 15 -90.4704 16 -90.2899 17 -91.2174 18 -89.9663 19 -90.4163 20 -90.1940 21 -90.4957 22 -90.2522 23 -90.1748 24 -90.6906 25 -89.9440 26 -90.6065 27 -90.1872 28 -91.2052 29 -90.8085 30 -90.7017 31 -90.5320 32 -75.4355 33 -76.3582 34 -76.1562 35 -76.0175 36 -76.4501 37 -76.1362 38 -76.1458 39 -75.9528 40 -76.0607 41 -76.2505 42 -76.0688 43 -75.7244 44 -76.2080 45 -76.3338 46 -76.2107 47 -76.7888 48 -75.4646 49 -75.9754 50 -76.1043 51 -76.2040 52 -76.4151 53 -76.1883 54 -76.1638 55 -76.2259 56 -76.0475 57 -76.3635 58 -76.0480 59 -76.3644 60 -76.1210 61 -76.0715 62 -76.5376 63 -75.4662 64 -76.5311 65 -76.1385 66 -76.9627 67 -76.5046 68 -76.4455 69 -76.1198 70 -76.6326 71 -76.0713 72 -76.3849 73 -76.0561 74 -76.5699 75 -76.2848 76 -76.8142 77 -76.3006 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.034325 0.101838 0.036688 3.64319 1.18663 7.19093 -0.077140 -0.052170 -0.089344 2.93332 0.85267 14.24620 -0.012221 0.015804 -0.005619 0.98016 3.85214 3.50165 -0.002348 -0.023983 -0.037285 0.91191 3.70066 10.83196 -0.062037 0.543260 -0.609781 3.42637 3.59238 5.35134 -0.005876 0.016753 -0.090613 3.36310 3.35804 12.55853 0.024069 0.016666 0.011741 1.25716 6.12920 8.94385 -0.107157 -0.197494 0.240927 3.70061 6.06168 7.17946 -0.046066 -0.001607 0.038182 3.25971 5.74173 14.49988 0.036381 -0.036032 -0.029935 1.10768 8.70983 3.42919 -0.002101 -0.006984 -0.048378 0.86185 8.51466 10.85531 0.462020 -0.351515 -0.024256 3.50580 8.47334 5.34819 -0.026099 -0.029854 -0.093868 3.38534 8.15614 12.63732 -0.022728 -0.013660 0.008412 6.08976 1.66641 9.05526 0.030371 -0.047931 -0.237838 8.47391 0.94253 7.21552 0.069520 -0.039357 -0.125399 7.94038 1.18734 14.44886 0.000617 0.001820 -0.007137 5.81565 3.57445 3.47499 0.049701 -0.007451 -0.021827 5.84833 4.11701 10.79491 -0.257728 0.868170 -0.182402 8.25403 3.36542 5.37144 0.012299 0.065819 -0.097432 8.18007 3.44741 12.55629 0.008295 -0.014510 -0.007166 6.16166 6.59339 9.01815 -0.054737 -0.089307 0.094883 8.53625 5.87040 7.14229 0.069403 0.022778 0.016293 7.99318 6.37544 15.20959 0.027436 -0.019513 -0.050096 5.88685 8.45173 3.45303 0.041036 0.001614 -0.009808 5.75108 8.99104 10.84739 0.417639 -0.656340 0.608166 8.35242 8.26439 5.29994 0.009500 0.010145 -0.120746 8.21346 8.34420 12.75467 -0.007447 0.029135 -0.033032 9.41642 3.76435 15.25362 0.042346 -0.041075 -0.020553 5.29552 2.07833 15.16401 -0.020432 -0.029988 -0.055537 5.57213 4.97536 16.22357 -0.245330 0.110114 -0.186644 0.69799 0.14651 2.41642 -0.012591 -0.016899 0.023589 0.79461 0.27824 10.26788 -0.086062 -0.043711 0.044376 2.93808 2.34424 6.28344 0.006532 0.003726 0.040694 2.89969 1.81005 12.91835 -0.035339 0.003574 -0.014671 1.50512 2.61629 2.51596 0.002551 0.038927 0.013927 1.52236 2.69321 9.71735 -0.028470 -0.179730 -0.069931 4.07524 4.76882 6.27120 0.022182 -0.069665 -0.005436 3.50834 4.24491 13.92882 0.021881 -0.035764 -0.006894 4.53334 3.00847 4.30796 0.031476 -0.021681 0.014578 4.37021 3.65170 11.25589 -0.468838 -0.666084 1.141854 2.17067 4.24195 4.54961 -0.036518 0.019783 0.022887 1.94064 3.96958 12.02164 -0.008061 0.016803 -0.004692 2.60550 0.68284 8.34240 0.017940 -0.005665 -0.005488 1.46128 0.67973 14.92059 0.002177 0.002250 0.023990 0.13701 1.40821 7.86991 -0.030026 0.022236 -0.009886 8.72862 2.24918 15.43529 0.009102 -0.009815 0.005539 0.49536 5.06854 2.56549 -0.006044 -0.018456 0.026697 0.69133 5.13438 10.09884 -0.295487 0.168274 -0.486038 3.00486 7.23003 6.27931 -0.011894 0.049857 -0.005614 3.76569 6.71356 13.27809 -0.052766 0.000795 -0.023751 1.61609 7.42942 2.49391 0.004235 0.005515 0.025867 1.40408 7.58213 9.65039 -0.059896 0.126936 -0.039149 4.11017 9.66701 6.28089 0.020531 -0.020873 0.029802 3.66432 9.20843 13.84345 -0.002305 -0.008466 -0.014502 4.64460 7.88531 4.34328 0.011940 0.004065 0.036454 4.28641 8.47814 11.32577 0.189002 -0.058565 -0.022079 2.27596 9.10900 4.49739 -0.011264 0.024975 0.038548 1.83334 8.35132 12.16287 -0.004357 0.045945 0.020226 2.70045 5.62431 8.39224 0.070715 0.016553 -0.071038 0.28041 6.25708 7.65577 -0.020270 0.059101 -0.085714 8.98602 5.22002 15.92489 -0.050465 -0.000959 0.032783 5.43753 9.62382 2.44379 0.011219 -0.012160 0.016646 5.60880 0.78033 10.33861 0.069136 -0.060748 0.259483 7.96584 1.89758 6.00423 -0.025131 0.020824 0.046274 7.65953 1.96632 13.03275 0.004792 0.021545 -0.001047 6.33914 2.30596 2.53196 -0.011431 0.025184 0.009649 6.42018 3.16217 9.60558 0.086591 -0.052146 0.208427 8.56655 4.33340 6.63840 -0.012665 -0.089067 -0.030203 9.02208 4.17090 13.72216 0.016547 0.001781 -0.010221 9.50238 3.20729 4.35038 0.048443 -0.033516 0.006658 9.22310 3.17975 11.40751 1.097301 -0.318869 -1.743197 6.98005 3.94776 4.55312 -0.041141 0.011523 0.018013 6.88446 4.24558 12.04964 -0.004676 -0.006605 -0.008509 7.39455 0.94838 8.42524 -0.094398 0.025806 0.088930 6.50824 0.93568 15.22298 0.001580 0.016739 0.008791 4.95317 1.81032 7.91203 0.080784 0.016439 0.098033 3.82771 1.46897 15.48696 0.010399 0.034305 0.006845 5.40081 4.76328 2.47208 -0.006883 -0.003863 -0.005327 5.72889 5.64051 10.25825 -0.197407 0.060067 -0.332038 8.05086 6.77733 5.88571 -0.034225 0.040091 0.008932 8.24162 7.00257 13.69832 0.009942 -0.024693 0.005410 6.37924 7.16884 2.51406 0.011276 0.018721 0.017524 6.31915 8.09314 9.62248 -0.010238 0.132800 -0.037373 8.66875 9.20291 6.59193 0.011653 -0.018490 0.027105 8.65613 9.54125 13.90196 0.013519 -0.007440 -0.002842 9.59971 8.13111 4.27945 0.059930 -0.027638 0.024428 9.12757 8.07245 11.38136 -0.611732 0.511588 1.522798 7.08244 8.86113 4.48485 -0.049721 0.038203 0.004690 6.76174 8.82757 12.16240 -0.002643 -0.006823 -0.007732 7.56425 6.05952 8.42406 -0.027229 -0.005642 0.002969 6.56826 5.59015 15.08740 0.039855 0.031521 -0.084237 5.06937 6.63853 7.82524 0.015280 0.022790 -0.039383 4.13124 5.70480 15.91118 0.192970 -0.058496 0.069876 5.58081 3.34080 16.13376 0.024584 -0.047786 -0.041332 5.24897 2.52547 13.57276 -0.004878 -0.032150 -0.031353 8.05338 7.54578 16.34968 -0.021099 -0.038873 0.021232 1.19646 3.56144 15.77199 -0.004542 -0.017533 0.002912 1.77000 6.30376 14.85216 0.011106 -0.047900 -0.015091 6.05149 5.33817 17.74391 -0.041578 0.094129 0.096892 3.73406 6.62700 18.66600 0.252639 -0.097938 0.228669 1.00570 1.09031 2.51267 0.003441 -0.016412 -0.014330 1.94674 2.90037 1.69924 0.007685 -0.015594 -0.006336 0.93543 5.96285 2.56643 0.010663 0.011688 -0.012706 2.04724 7.67811 1.65985 0.000521 -0.016773 0.000534 5.77267 0.81621 2.53088 0.002932 -0.015725 -0.028708 6.71537 2.57148 1.67677 0.000288 -0.012394 0.002299 5.77530 5.68547 2.53725 0.013443 0.018685 -0.012050 6.76885 7.42156 1.66092 0.003812 -0.019494 0.003163 6.00628 2.17956 13.04736 -0.023577 -0.002834 -0.011174 0.77396 0.11967 14.50819 0.009532 -0.003936 -0.005390 7.48469 8.32825 16.26939 -0.031634 -0.006187 -0.030107 1.46750 2.62186 15.82622 0.008300 0.012158 0.000134 1.30518 5.93368 15.62379 0.052807 0.015637 0.074365 6.99856 5.24912 17.94154 -0.007276 0.043130 0.057066 4.60314 6.17194 18.75981 -0.372055 0.249064 0.033546 3.61285 6.60616 17.69945 -0.121934 0.045189 -0.009129 ----------------------------------------------------------------------------------- total drift: 0.055755 0.083404 0.032959 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1346684998 eV energy without entropy= -847.1462643490 energy(sigma->0) = -847.13853378 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.120 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 0.604 0.925 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.968 0.491 2.081 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.622 0.981 0.513 2.116 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.477 2.051 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 1.031 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.469 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 0.903 0.442 1.946 29 0.624 0.960 0.477 2.061 30 0.628 0.976 0.493 2.098 31 0.625 0.973 0.493 2.091 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.978 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.960 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 2.987 0.006 4.227 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.232 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.950 0.006 4.197 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.976 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 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.962 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.241 2.984 0.007 4.231 93 1.231 3.007 0.005 4.242 94 1.238 2.969 0.006 4.213 95 1.233 2.992 0.005 4.230 96 1.244 2.986 0.010 4.240 97 1.243 2.957 0.011 4.211 98 1.245 2.959 0.011 4.215 99 1.243 2.962 0.010 4.215 100 1.240 2.969 0.010 4.219 101 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 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.152 0.006 0.000 0.158 117 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 108.13 239.34 16.13 363.60 total amount of memory used by VASP MPI-rank0 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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): 1068.065 User time (sec): 880.350 System time (sec): 187.715 Elapsed time (sec): 1069.644 Maximum memory used (kb): 944192. Average memory used (kb): N/A Minor page faults: 305085 Major page faults: 0 Voluntary context switches: 23607