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 20:16:17 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67 8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.63 59 1.63 15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.839 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.820 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.856 0.544- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.571 0.511 0.693- 92 1.63 100 1.64 95 1.64 94 1.64 32 0.072 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.029 0.438- 12 1.62 1 1.63 34 0.302 0.241 0.268- 2 1.63 6 1.63 35 0.298 0.186 0.551- 3 1.64 7 1.65 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.360 0.436 0.595- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.150 0.070 0.637- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.659- 17 1.65 29 1.67 48 0.051 0.520 0.110- 104 1.00 4 1.61 49 0.071 0.527 0.431- 5 1.63 8 1.63 50 0.308 0.742 0.268- 9 1.63 13 1.63 51 0.386 0.689 0.567- 14 1.63 10 1.64 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.376 0.945 0.591- 3 1.62 14 1.62 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.857 0.519- 14 1.63 12 1.64 60 0.277 0.577 0.358- 8 1.63 9 1.63 61 0.029 0.642 0.327- 23 1.62 8 1.62 62 0.922 0.536 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.786 0.202 0.556- 21 1.64 17 1.64 67 0.651 0.237 0.108- 107 0.97 18 1.67 68 0.659 0.325 0.410- 15 1.63 19 1.63 69 0.879 0.445 0.283- 23 1.62 20 1.62 70 0.926 0.428 0.586- 21 1.61 29 1.63 71 0.975 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.706 0.436 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.151 0.661- 30 1.62 3 1.65 79 0.554 0.489 0.106- 108 1.00 18 1.61 80 0.588 0.579 0.438- 19 1.62 22 1.62 81 0.826 0.696 0.251- 23 1.62 27 1.63 82 0.846 0.719 0.585- 28 1.64 24 1.66 83 0.655 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.890 0.944 0.281- 16 1.62 27 1.63 86 0.888 0.979 0.593- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.67 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.67 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.674 0.574 0.644- 24 1.63 31 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.424 0.585 0.679- 31 1.64 10 1.66 95 0.572 0.343 0.689- 30 1.62 31 1.64 96 0.539 0.260 0.579- 110 0.98 30 1.65 97 0.827 0.775 0.698- 112 0.97 24 1.64 98 0.123 0.366 0.673- 113 0.98 29 1.62 99 0.181 0.647 0.634- 114 0.97 10 1.63 100 0.621 0.547 0.758- 115 0.97 31 1.64 101 0.383 0.680 0.797- 117 0.98 116 0.99 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.616 0.224 0.557- 96 0.98 111 0.080 0.012 0.619- 45 0.98 112 0.768 0.855 0.694- 97 0.97 113 0.151 0.269 0.676- 98 0.98 114 0.133 0.609 0.667- 99 0.97 115 0.719 0.538 0.766- 100 0.97 116 0.472 0.633 0.800- 101 0.99 117 0.370 0.678 0.755- 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 0.301149180 0.087443560 0.608143550 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345105340 0.344608620 0.536093280 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.334418410 0.589124250 0.618905340 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347337990 0.837153310 0.539428920 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814713120 0.121875590 0.616778840 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839400850 0.353680130 0.535945460 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.820074100 0.654329950 0.649296470 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842850260 0.856135440 0.544462520 0.966222780 0.386340660 0.651100960 0.543515180 0.213418680 0.647348010 0.571448330 0.510626020 0.692670080 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.297805260 0.185807950 0.551446920 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360069310 0.435733440 0.594614480 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199198610 0.407309070 0.513166070 0.267386660 0.070075480 0.356091680 0.150056430 0.069760920 0.636909250 0.014060210 0.144516440 0.335923740 0.895815470 0.230770970 0.658827890 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386463600 0.688875020 0.566793740 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376155590 0.944940650 0.590917630 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.188263690 0.857249710 0.519175750 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922092810 0.535848710 0.679719100 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786022980 0.201726780 0.556257800 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.925721670 0.428009720 0.585736050 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706484130 0.435686060 0.514327470 0.758857240 0.097326340 0.359627710 0.667887850 0.096149520 0.649807240 0.508313220 0.185781620 0.337721450 0.392810700 0.150607730 0.661080480 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.845500580 0.718648660 0.584745340 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888250090 0.979058370 0.593407090 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693928600 0.905952170 0.519159890 0.776272950 0.621851440 0.359577360 0.673928720 0.574046070 0.644257300 0.520238550 0.681272050 0.334016810 0.423914010 0.585441820 0.679282710 0.572462340 0.342758680 0.688801260 0.538855190 0.259504060 0.579478160 0.826667910 0.774613950 0.697880260 0.122686590 0.365556860 0.673264180 0.181278610 0.646970080 0.633801930 0.621403130 0.547003160 0.757666250 0.382979350 0.680265850 0.796569930 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 0.616372780 0.223784760 0.557007180 0.079532460 0.012287440 0.619291120 0.768100620 0.854829920 0.694490020 0.150551580 0.269130300 0.675564980 0.133243180 0.608940260 0.666672750 0.718780640 0.538190910 0.765907510 0.471971560 0.633053960 0.800475190 0.370478210 0.678455630 0.755278300 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 0.30114918 0.08744356 0.60814355 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34510534 0.34460862 0.53609328 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33441841 0.58912425 0.61890534 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34733799 0.83715331 0.53942892 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81471312 0.12187559 0.61677884 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83940085 0.35368013 0.53594546 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82007410 0.65432995 0.64929647 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84285026 0.85613544 0.54446252 0.96622278 0.38634066 0.65110096 0.54351518 0.21341868 0.64734801 0.57144833 0.51062602 0.69267008 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29780526 0.18580795 0.55144692 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36006931 0.43573344 0.59461448 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19919861 0.40730907 0.51316607 0.26738666 0.07007548 0.35609168 0.15005643 0.06976092 0.63690925 0.01406021 0.14451644 0.33592374 0.89581547 0.23077097 0.65882789 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38646360 0.68887502 0.56679374 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37615559 0.94494065 0.59091763 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18826369 0.85724971 0.51917575 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92209281 0.53584871 0.67971910 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78602298 0.20172678 0.55625780 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92572167 0.42800972 0.58573605 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70648413 0.43568606 0.51432747 0.75885724 0.09732634 0.35962771 0.66788785 0.09614952 0.64980724 0.50831322 0.18578162 0.33772145 0.39281070 0.15060773 0.66108048 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84550058 0.71864866 0.58474534 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88825009 0.97905837 0.59340709 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69392860 0.90595217 0.51915989 0.77627295 0.62185144 0.35957736 0.67392872 0.57404607 0.64425730 0.52023855 0.68127205 0.33401681 0.42391401 0.58544182 0.67928271 0.57246234 0.34275868 0.68880126 0.53885519 0.25950406 0.57947816 0.82666791 0.77461395 0.69788026 0.12268659 0.36555686 0.67326418 0.18127861 0.64697008 0.63380193 0.62140313 0.54700316 0.75766625 0.38297935 0.68026585 0.79656993 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 0.61637278 0.22378476 0.55700718 0.07953246 0.01228744 0.61929112 0.76810062 0.85482992 0.69449002 0.15055158 0.26913030 0.67556498 0.13324318 0.60894026 0.66667275 0.71878064 0.53819091 0.76590751 0.47197156 0.63305396 0.80047519 0.37047821 0.67845563 0.75527830 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.93449398 0.85207803 14.24739248 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36281687 3.35797667 12.55942181 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.25868000 5.74061521 14.49951626 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38457252 8.15748974 12.63756812 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93882535 1.18759475 14.44969729 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17939049 3.44637236 12.55595873 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.99106445 6.37600042 15.21150992 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21300265 8.34245769 12.75549369 9.41518396 3.76462702 15.25378494 5.29618584 2.07961991 15.16586203 5.56837539 4.97570334 16.22765298 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.90190975 1.81057212 12.91912198 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50863058 4.24592607 13.93043776 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94105500 3.96894992 12.02229047 2.60550118 0.68283790 8.34240193 1.46219787 0.67977273 14.92130610 0.13700719 1.40821444 7.86991389 8.72911260 2.24870618 15.43480898 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76582499 6.71261863 13.27866237 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.66538044 9.20780407 13.84382914 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83450164 8.35331549 12.16308333 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98516741 5.22148130 15.92424156 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65925944 1.96569030 13.03182974 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.02052818 4.17066367 13.72243674 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88420744 4.24546439 12.04949938 7.39454778 0.94837900 8.42524291 6.50811293 0.93691169 15.22347608 4.95316668 1.81031556 7.91203006 3.82767316 1.46756992 15.48758194 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.23882821 7.00274251 13.69922671 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.65539312 9.54025806 13.90215141 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76186234 8.82788785 12.16271177 7.56425203 6.05951942 8.42406333 6.56697710 5.59368860 15.09345386 5.06937091 6.63853286 7.82523894 4.13075377 5.70473244 15.91401796 5.57825623 3.33995026 16.13701550 5.25077741 2.52869060 13.57582890 8.05531665 7.54808621 16.34971541 1.19549739 3.56210302 15.77301776 1.76643678 6.30428349 14.84850880 6.05515095 5.33017383 17.75036245 3.73187334 6.62872813 18.66178542 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 6.00613361 2.18063031 13.04938597 0.77498974 0.11973275 14.50855419 7.48461823 8.32973629 16.27028995 1.46702277 2.62249176 15.82692017 1.29836418 5.93370875 15.61859585 7.00402857 5.24430445 17.94343605 4.59904191 6.16868036 18.75327660 3.61005823 6.61108876 17.69441832 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4234033E+04 (-0.2386562E+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 = 46098.86159408 -Hartree energ DENC = -76203.16036236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98312162 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01043544 eigenvalues EBANDS = -1934.72168616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.03301902 eV energy without entropy = 4234.02258358 energy(sigma->0) = 4234.02954054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664513E+04 (-0.4562951E+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 = 46098.86159408 -Hartree energ DENC = -76203.16036236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98312162 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02323586 eigenvalues EBANDS = -6599.24715795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.47965235 eV energy without entropy = -430.50288821 energy(sigma->0) = -430.48739764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128912E+03 (-0.5106829E+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 = 46098.86159408 -Hartree energ DENC = -76203.16036236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98312162 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01187218 eigenvalues EBANDS = -7112.12701115 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.37086924 eV energy without entropy = -943.38274141 energy(sigma->0) = -943.37482663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1219397E+02 (-0.1214884E+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 = 46098.86159408 -Hartree energ DENC = -76203.16036236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98312162 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01182940 eigenvalues EBANDS = -7124.32093379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.56483465 eV energy without entropy = -955.57666405 energy(sigma->0) = -955.56877779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4002603E+00 (-0.3997123E+00) number of electron 559.9999823 magnetization augmentation part 51.8842924 magnetization Broyden mixing: rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01 rms(prec ) = 0.84371E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -76203.16036236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98312162 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01182018 eigenvalues EBANDS = -7124.72118489 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.96509497 eV energy without entropy = -955.97691515 energy(sigma->0) = -955.96903503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080119E+03 (-0.4705109E+02) number of electron 559.9999855 magnetization augmentation part 42.2455525 magnetization Broyden mixing: rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01 rms(prec ) = 0.37967E+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 = 46098.86159408 -Hartree energ DENC = -77506.92298234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.92426205 PAW double counting = 45923.61665478 -45526.98243829 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5773.17909639 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.95323931 eV energy without entropy = -847.96483512 energy(sigma->0) = -847.95710458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4656695E+00 (-0.1441014E+01) number of electron 559.9999856 magnetization augmentation part 41.5659436 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 = 46098.86159408 -Hartree energ DENC = -77714.65437229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.09153208 PAW double counting = 65608.08184270 -65211.12442144 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.47251180 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.48756983 eV energy without entropy = -847.49916567 energy(sigma->0) = -847.49143511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3360729E+00 (-0.9628672E-01) number of electron 559.9999855 magnetization augmentation part 41.7787444 magnetization Broyden mixing: rms(total) = 0.59263E+00 rms(broyden)= 0.59261E+00 rms(prec ) = 0.60990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0864 1.0864 2.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -77810.92796301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.05995327 PAW double counting = 75664.08537530 -75267.18688000 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5483.77234343 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15149696 eV energy without entropy = -847.16309280 energy(sigma->0) = -847.15536224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4729768E-01 (-0.4080555E-01) number of electron 559.9999855 magnetization augmentation part 41.7044413 magnetization Broyden mixing: rms(total) = 0.85437E-01 rms(broyden)= 0.85392E-01 rms(prec ) = 0.96071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 2.5225 1.0369 1.0369 1.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -77934.06865071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95635539 PAW double counting = 83494.46078166 -83098.13536515 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5365.90768140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10419928 eV energy without entropy = -847.11579513 energy(sigma->0) = -847.10806456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6810646E-02 (-0.7260483E-02) number of electron 559.9999856 magnetization augmentation part 41.6611146 magnetization Broyden mixing: rms(total) = 0.59529E-01 rms(broyden)= 0.59499E-01 rms(prec ) = 0.67753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 2.5549 1.6477 1.0251 1.0251 0.6536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -77957.08674220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51892102 PAW double counting = 83077.41756579 -82681.05709986 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5343.49401559 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11100992 eV energy without entropy = -847.12260577 energy(sigma->0) = -847.11487521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4497370E-04 (-0.6661862E-03) number of electron 559.9999856 magnetization augmentation part 41.6746867 magnetization Broyden mixing: rms(total) = 0.33830E-01 rms(broyden)= 0.33827E-01 rms(prec ) = 0.42682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 2.5025 2.2508 1.0335 1.0335 1.0119 1.0119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -77967.49430700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61949725 PAW double counting = 82866.53993097 -82470.09828012 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.26825691 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11105490 eV energy without entropy = -847.12265075 energy(sigma->0) = -847.11492018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1557092E-02 (-0.7012812E-03) number of electron 559.9999856 magnetization augmentation part 41.6748473 magnetization Broyden mixing: rms(total) = 0.11813E-01 rms(broyden)= 0.11802E-01 rms(prec ) = 0.20914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 2.9535 2.5210 1.1476 1.1476 0.9077 0.9219 0.9219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -77984.35379301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76256197 PAW double counting = 82539.13295112 -82142.62450550 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5316.62018749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11261199 eV energy without entropy = -847.12420784 energy(sigma->0) = -847.11647727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3589897E-02 (-0.4483071E-03) number of electron 559.9999856 magnetization augmentation part 41.6801037 magnetization Broyden mixing: rms(total) = 0.13540E-01 rms(broyden)= 0.13534E-01 rms(prec ) = 0.17649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 3.1306 2.5411 1.1343 1.1343 1.1505 1.1505 0.8929 0.8929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -77996.79648256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83142820 PAW double counting = 82440.41500448 -82043.85719794 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5304.29931498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11620189 eV energy without entropy = -847.12779774 energy(sigma->0) = -847.12006717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4233016E-02 (-0.2909056E-03) number of electron 559.9999856 magnetization augmentation part 41.6797153 magnetization Broyden mixing: rms(total) = 0.94099E-02 rms(broyden)= 0.94015E-02 rms(prec ) = 0.12249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5901 3.4620 2.4636 2.1348 1.1383 1.1383 0.9041 1.0372 1.0165 1.0165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78004.00357417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85591600 PAW double counting = 82490.11969701 -82093.56139036 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5297.12144430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12043490 eV energy without entropy = -847.13203075 energy(sigma->0) = -847.12430019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4816694E-02 (-0.1170367E-03) number of electron 559.9999856 magnetization augmentation part 41.6772882 magnetization Broyden mixing: rms(total) = 0.34643E-02 rms(broyden)= 0.34580E-02 rms(prec ) = 0.53828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7099 4.8149 2.7613 2.4921 1.0884 1.0884 1.0765 1.0765 0.9124 0.9124 0.8762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78012.10920875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89097219 PAW double counting = 82584.56283415 -82188.01330413 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5289.04690597 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12525160 eV energy without entropy = -847.13684745 energy(sigma->0) = -847.12911688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2385373E-02 (-0.4209892E-04) number of electron 559.9999856 magnetization augmentation part 41.6761672 magnetization Broyden mixing: rms(total) = 0.37280E-02 rms(broyden)= 0.37267E-02 rms(prec ) = 0.43973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 5.3322 2.8266 2.4701 1.0364 1.0364 1.2220 1.0192 1.0192 1.1113 0.9545 0.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78016.39521991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89530187 PAW double counting = 82604.75050509 -82208.20488726 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.76369767 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12763697 eV energy without entropy = -847.13923282 energy(sigma->0) = -847.13150225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1079822E-02 (-0.2106446E-04) number of electron 559.9999856 magnetization augmentation part 41.6763169 magnetization Broyden mixing: rms(total) = 0.25340E-02 rms(broyden)= 0.25322E-02 rms(prec ) = 0.30061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7162 5.6319 2.8176 2.4589 1.2644 1.2644 1.0032 1.0032 1.3290 1.0537 1.0537 0.8576 0.8576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78017.48169806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88970000 PAW double counting = 82588.40215486 -82191.85724284 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.67199167 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12871679 eV energy without entropy = -847.14031264 energy(sigma->0) = -847.13258207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.7125901E-03 (-0.3083908E-05) number of electron 559.9999856 magnetization augmentation part 41.6766142 magnetization Broyden mixing: rms(total) = 0.13380E-02 rms(broyden)= 0.13377E-02 rms(prec ) = 0.17184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8591 6.8160 3.1920 2.4959 2.4959 0.9704 0.9704 1.1720 1.1720 0.8705 1.0246 1.0246 0.9820 0.9820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78018.15997069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88654300 PAW double counting = 82578.01541763 -82181.47097783 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.99080241 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12942938 eV energy without entropy = -847.14102523 energy(sigma->0) = -847.13329467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5583275E-03 (-0.3882856E-05) number of electron 559.9999856 magnetization augmentation part 41.6769160 magnetization Broyden mixing: rms(total) = 0.69628E-03 rms(broyden)= 0.69555E-03 rms(prec ) = 0.85620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8573 7.0675 3.4216 2.6129 2.4864 0.9903 0.9903 1.2307 1.2307 1.0235 1.0235 0.8703 0.8703 1.0921 1.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78018.87525734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88404117 PAW double counting = 82571.60491569 -82175.06129264 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.27275551 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12998771 eV energy without entropy = -847.14158356 energy(sigma->0) = -847.13385299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1082269E-03 (-0.3000531E-05) number of electron 559.9999856 magnetization augmentation part 41.6766405 magnetization Broyden mixing: rms(total) = 0.63768E-03 rms(broyden)= 0.63659E-03 rms(prec ) = 0.71607E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8180 7.3180 3.5618 2.8097 2.4811 1.2483 1.2483 0.9862 0.9862 1.1416 1.1156 0.9176 0.9176 0.9596 0.7890 0.7890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78019.04005115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88676989 PAW double counting = 82572.85389294 -82176.31011989 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.11094865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13009594 eV energy without entropy = -847.14169179 energy(sigma->0) = -847.13396122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3629162E-04 (-0.3413950E-06) number of electron 559.9999856 magnetization augmentation part 41.6767921 magnetization Broyden mixing: rms(total) = 0.56878E-03 rms(broyden)= 0.56874E-03 rms(prec ) = 0.61680E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8204 7.3661 3.7463 2.8072 2.4526 1.6714 1.2145 1.2145 1.0518 1.0518 0.8644 0.8898 0.8898 0.9675 0.9675 0.9857 0.9857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78019.09461443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88649583 PAW double counting = 82572.13891485 -82175.59402074 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.05726865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13013223 eV energy without entropy = -847.14172808 energy(sigma->0) = -847.13399751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1996470E-04 (-0.1938580E-06) number of electron 559.9999856 magnetization augmentation part 41.6768327 magnetization Broyden mixing: rms(total) = 0.26464E-03 rms(broyden)= 0.26455E-03 rms(prec ) = 0.30097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9061 7.8204 4.6986 2.9433 2.4982 2.2420 0.9946 0.9946 1.2104 1.2104 0.9827 0.9827 1.0179 1.0179 1.0686 1.0039 0.8583 0.8583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78019.14073689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88702380 PAW double counting = 82574.45787356 -82177.91243866 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.01223492 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13015219 eV energy without entropy = -847.14174804 energy(sigma->0) = -847.13401748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9011630E-05 (-0.1589814E-06) number of electron 559.9999856 magnetization augmentation part 41.6768327 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.86159408 -Hartree energ DENC = -78019.21131387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88788433 PAW double counting = 82575.04824242 -82178.50254268 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.94279232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13016120 eV energy without entropy = -847.14175705 energy(sigma->0) = -847.13402649 -------------------------------------------------------------------------------------------------------- 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 -90.3303 2 -90.3082 3 -90.2550 4 -89.9507 5 -90.0785 6 -90.2224 7 -90.4344 8 -90.1798 9 -90.2449 10 -90.2371 11 -89.9219 12 -90.4628 13 -90.2090 14 -90.3778 15 -90.4698 16 -90.2901 17 -91.2203 18 -89.9660 19 -90.4148 20 -90.1941 21 -90.4958 22 -90.2517 23 -90.1754 24 -90.6846 25 -89.9437 26 -90.6039 27 -90.1873 28 -91.1983 29 -90.8138 30 -90.7037 31 -90.5436 32 -75.4351 33 -76.3592 34 -76.1564 35 -76.0239 36 -76.4498 37 -76.1387 38 -76.1461 39 -75.9659 40 -76.0606 41 -76.2492 42 -76.0687 43 -75.7313 44 -76.2087 45 -76.3355 46 -76.2114 47 -76.7936 48 -75.4642 49 -75.9794 50 -76.1046 51 -76.1966 52 -76.4148 53 -76.1918 54 -76.1639 55 -76.2325 56 -76.0474 57 -76.3607 58 -76.0479 59 -76.3722 60 -76.1223 61 -76.0729 62 -76.5404 63 -75.4657 64 -76.5297 65 -76.1385 66 -76.9632 67 -76.5041 68 -76.4451 69 -76.1202 70 -76.6326 71 -76.0712 72 -76.3873 73 -76.0560 74 -76.5704 75 -76.2845 76 -76.8262 77 -76.3005 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.034044 0.099935 0.035336 3.64319 1.18663 7.19093 -0.076170 -0.052072 -0.089629 2.93449 0.85208 14.24739 -0.025462 0.019329 -0.032364 0.98016 3.85214 3.50165 -0.002309 -0.024040 -0.037745 0.91191 3.70066 10.83196 -0.053618 0.543294 -0.597796 3.42637 3.59238 5.35134 -0.005706 0.016592 -0.091105 3.36282 3.35798 12.55942 0.058968 0.045889 0.006222 1.25716 6.12920 8.94385 -0.105826 -0.197790 0.237324 3.70061 6.06168 7.17946 -0.044724 -0.001366 0.037422 3.25868 5.74062 14.49952 -0.003906 0.055390 0.036530 1.10768 8.70983 3.42919 -0.002042 -0.007031 -0.048823 0.86185 8.51466 10.85531 0.460742 -0.347125 -0.014781 3.50580 8.47334 5.34819 -0.025848 -0.029744 -0.094344 3.38457 8.15749 12.63757 0.042180 -0.093633 0.016320 6.08976 1.66641 9.05526 0.030084 -0.048763 -0.236336 8.47391 0.94253 7.21552 0.068570 -0.039568 -0.125341 7.93883 1.18759 14.44970 0.059410 -0.035650 -0.067625 5.81565 3.57445 3.47499 0.049788 -0.007496 -0.022364 5.84833 4.11701 10.79491 -0.263535 0.868148 -0.187115 8.25403 3.36542 5.37144 0.012202 0.065602 -0.097976 8.17939 3.44637 12.55596 0.017794 0.006988 -0.005465 6.16166 6.59339 9.01815 -0.055149 -0.088518 0.096479 8.53625 5.87040 7.14229 0.067844 0.022603 0.015774 7.99106 6.37600 15.21151 0.071404 0.028709 -0.058976 5.88685 8.45173 3.45303 0.041141 0.001511 -0.010335 5.75108 8.99104 10.84739 0.424542 -0.658202 0.619054 8.35242 8.26439 5.29994 0.009438 0.010305 -0.121214 8.21300 8.34246 12.75549 -0.015439 0.079117 -0.055057 9.41518 3.76463 15.25378 0.058052 -0.031586 -0.013495 5.29619 2.07962 15.16586 -0.085411 -0.064729 -0.056025 5.56838 4.97570 16.22765 -0.111972 0.081686 -0.136371 0.69799 0.14651 2.41642 -0.012505 -0.017014 0.023824 0.79461 0.27824 10.26788 -0.085578 -0.043848 0.043796 2.93808 2.34424 6.28344 0.006437 0.003600 0.040993 2.90191 1.81057 12.91912 -0.040857 -0.032814 0.008148 1.50512 2.61629 2.51596 0.002602 0.038922 0.014161 1.52236 2.69321 9.71735 -0.028286 -0.177020 -0.067202 4.07524 4.76882 6.27120 0.022053 -0.069569 -0.005052 3.50863 4.24593 13.93044 0.022398 -0.113738 -0.048802 4.53334 3.00847 4.30796 0.031364 -0.021739 0.014931 4.37021 3.65170 11.25589 -0.479751 -0.669739 1.162231 2.17067 4.24195 4.54961 -0.036351 0.019738 0.023230 1.94105 3.96895 12.02229 -0.035944 0.023178 -0.019956 2.60550 0.68284 8.34240 0.017365 -0.005537 -0.004874 1.46220 0.67977 14.92131 -0.001370 -0.002049 0.016549 0.13701 1.40821 7.86991 -0.029213 0.022514 -0.009183 8.72911 2.24871 15.43481 0.002602 -0.005557 0.012828 0.49536 5.06854 2.56549 -0.005955 -0.018580 0.026944 0.69133 5.13438 10.09884 -0.292921 0.165355 -0.480699 3.00486 7.23003 6.27931 -0.012048 0.049533 -0.005150 3.76582 6.71262 13.27866 -0.065602 0.058853 -0.046789 1.61609 7.42942 2.49391 0.004284 0.005507 0.026099 1.40408 7.58213 9.65039 -0.058564 0.127809 -0.033660 4.11017 9.66701 6.28089 0.020435 -0.020913 0.030026 3.66538 9.20780 13.84383 -0.004086 0.014193 0.001951 4.64460 7.88531 4.34328 0.011805 0.003971 0.036810 4.28641 8.47814 11.32577 0.183352 -0.059788 -0.014131 2.27596 9.10900 4.49739 -0.011112 0.024882 0.038870 1.83450 8.35332 12.16308 -0.058083 0.046639 -0.002908 2.70045 5.62431 8.39224 0.069419 0.016533 -0.069859 0.28041 6.25708 7.65577 -0.019066 0.059092 -0.084034 8.98517 5.22148 15.92424 -0.031981 -0.032231 0.039290 5.43753 9.62382 2.44379 0.011267 -0.012277 0.016920 5.60880 0.78033 10.33861 0.068839 -0.059433 0.258100 7.96584 1.89758 6.00423 -0.024912 0.020771 0.046432 7.65926 1.96569 13.03183 0.000202 -0.001142 0.024481 6.33914 2.30596 2.53196 -0.011394 0.025182 0.009935 6.42018 3.16217 9.60558 0.086980 -0.052342 0.207684 8.56655 4.33340 6.63840 -0.012309 -0.088832 -0.029762 9.02053 4.17066 13.72244 0.012400 -0.002662 -0.017474 9.50238 3.20729 4.35038 0.048428 -0.033579 0.006973 9.22310 3.17975 11.40751 1.100585 -0.316968 -1.741478 6.98005 3.94776 4.55312 -0.040883 0.011468 0.018395 6.88421 4.24546 12.04950 0.002137 -0.007217 -0.003892 7.39455 0.94838 8.42524 -0.093805 0.025832 0.088473 6.50811 0.93691 15.22348 -0.015515 0.001173 0.027718 4.95317 1.81032 7.91203 0.080391 0.016418 0.097650 3.82767 1.46757 15.48758 0.062100 0.061035 0.019576 5.40081 4.76328 2.47208 -0.006838 -0.004013 -0.005010 5.72889 5.64051 10.25825 -0.197037 0.060315 -0.332979 8.05086 6.77733 5.88571 -0.033922 0.039822 0.009313 8.23883 7.00274 13.69923 0.010798 -0.063343 0.025824 6.37924 7.16884 2.51406 0.011311 0.018754 0.017837 6.31915 8.09314 9.62248 -0.009959 0.131893 -0.038316 8.66875 9.20291 6.59193 0.011921 -0.018519 0.027326 8.65539 9.54026 13.90215 0.000873 0.028684 0.014753 9.59971 8.13111 4.27945 0.059903 -0.027757 0.024745 9.12757 8.07245 11.38136 -0.608642 0.503617 1.534273 7.08244 8.86113 4.48485 -0.049489 0.038108 0.005038 6.76186 8.82789 12.16271 -0.008763 -0.011950 -0.018585 7.56425 6.05952 8.42406 -0.026323 -0.005964 0.002598 6.56698 5.59369 15.09345 -0.038215 -0.018425 -0.074492 5.06937 6.63853 7.82524 0.014781 0.022494 -0.039764 4.13075 5.70473 15.91402 0.101797 -0.034703 0.018071 5.57826 3.33995 16.13702 0.031129 0.008461 -0.032143 5.25078 2.52869 13.57583 -0.014369 -0.024510 -0.044280 8.05532 7.54809 16.34972 -0.035392 -0.021544 0.023228 1.19550 3.56210 15.77302 -0.014590 -0.019390 -0.001766 1.76644 6.30428 14.84851 0.067329 -0.080112 -0.002271 6.05515 5.33017 17.75036 -0.071946 0.100491 0.041056 3.73187 6.62873 18.66179 0.265464 -0.111855 0.186498 1.00570 1.09031 2.51267 0.003501 -0.016467 -0.014314 1.94674 2.90037 1.69924 0.007751 -0.015660 -0.006332 0.93543 5.96285 2.56643 0.010726 0.011644 -0.012698 2.04724 7.67811 1.65985 0.000586 -0.016841 0.000542 5.77267 0.81621 2.53088 0.003006 -0.015762 -0.028703 6.71537 2.57148 1.67677 0.000344 -0.012447 0.002247 5.77530 5.68547 2.53725 0.013524 0.018652 -0.012073 6.76885 7.42156 1.66092 0.003866 -0.019588 0.003084 6.00613 2.18063 13.04939 -0.017567 -0.005662 -0.016120 0.77499 0.11973 14.50855 0.007153 -0.002370 -0.003733 7.48462 8.32974 16.27029 -0.017510 -0.024187 -0.027454 1.46702 2.62249 15.82692 0.004843 0.017524 -0.000738 1.29836 5.93371 15.61860 0.066806 0.023713 0.059352 7.00403 5.24430 17.94344 -0.036884 0.044999 0.042800 4.59904 6.16868 18.75328 -0.377955 0.259254 0.043128 3.61006 6.61109 17.69442 -0.120451 0.047250 0.031769 ----------------------------------------------------------------------------------- total drift: 0.048223 0.090661 0.025858 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1301612045 eV energy without entropy= -847.1417570534 energy(sigma->0) = -847.13402649 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.121 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.967 0.490 2.079 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 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 0.620 0.953 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.946 0.470 2.035 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.903 0.442 1.947 29 0.624 0.959 0.476 2.060 30 0.628 0.977 0.494 2.099 31 0.625 0.971 0.492 2.088 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.986 0.006 4.226 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.232 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.950 0.006 4.197 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.977 0.005 4.211 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.977 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.240 2.985 0.007 4.232 93 1.231 3.007 0.005 4.242 94 1.238 2.969 0.006 4.213 95 1.233 2.992 0.005 4.230 96 1.244 2.986 0.010 4.240 97 1.243 2.957 0.011 4.211 98 1.245 2.958 0.011 4.214 99 1.243 2.961 0.010 4.214 100 1.240 2.968 0.010 4.218 101 1.250 2.931 0.015 4.196 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.152 0.006 0.000 0.158 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.13 239.33 16.13 363.59 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1070.301 User time (sec): 884.107 System time (sec): 186.194 Elapsed time (sec): 1071.619 Maximum memory used (kb): 943988. Average memory used (kb): N/A Minor page faults: 314570 Major page faults: 0 Voluntary context switches: 22636