vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 02:53:08 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.300 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.345 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- 51 1.62 57 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 0.840 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.654 0.649- 92 1.63 97 1.64 82 1.65 62 1.68 25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.967 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.573 0.511 0.692- 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 0.296 0.186 0.551- 3 1.64 7 1.66 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.360 0.435 0.594- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.408 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.150 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- 26 1.62 14 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.857 0.519- 14 1.63 12 1.64 60 0.277 0.577 0.358- 8 1.63 9 1.63 61 0.029 0.642 0.327- 23 1.62 8 1.62 62 0.922 0.535 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.786 0.202 0.556- 21 1.64 17 1.64 67 0.651 0.237 0.108- 107 0.97 18 1.67 68 0.659 0.325 0.410- 15 1.63 19 1.63 69 0.879 0.445 0.283- 23 1.62 20 1.62 70 0.927 0.428 0.586- 21 1.61 29 1.63 71 0.975 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.436 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.151 0.661- 30 1.62 3 1.65 79 0.554 0.489 0.106- 108 1.00 18 1.61 80 0.588 0.579 0.438- 19 1.62 22 1.62 81 0.826 0.696 0.251- 23 1.62 27 1.63 82 0.847 0.719 0.584- 28 1.64 24 1.65 83 0.655 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.890 0.944 0.281- 16 1.62 27 1.63 86 0.889 0.979 0.593- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.67 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.67 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.675 0.572 0.643- 31 1.63 24 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.425 0.586 0.679- 31 1.64 10 1.66 95 0.574 0.343 0.688- 30 1.62 31 1.64 96 0.538 0.258 0.579- 110 0.98 30 1.65 97 0.826 0.773 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.183 0.647 0.635- 114 0.97 10 1.63 100 0.620 0.551 0.756- 115 0.97 31 1.64 101 0.384 0.679 0.798- 117 0.97 116 0.98 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.616 0.223 0.557- 96 0.98 111 0.079 0.012 0.619- 45 0.98 112 0.768 0.854 0.694- 97 0.97 113 0.151 0.269 0.675- 98 0.98 114 0.137 0.609 0.668- 99 0.97 115 0.716 0.541 0.765- 100 0.97 116 0.474 0.635 0.802- 101 0.98 117 0.372 0.675 0.757- 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 0.300482400 0.087746030 0.607928340 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345135320 0.344547120 0.535954230 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.335342810 0.588997360 0.618723190 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347206460 0.836832410 0.539377360 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.815104730 0.122018290 0.616728820 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839667460 0.354101300 0.535975230 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.821222000 0.653613900 0.648776660 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.843043180 0.856742380 0.544306400 0.966942360 0.386097660 0.651022930 0.543380720 0.212778000 0.646833020 0.572850630 0.510814550 0.691528750 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.296405260 0.185797370 0.551173800 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360247420 0.435277900 0.594396070 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199162790 0.407754210 0.513090970 0.267386660 0.070075480 0.356091680 0.149528360 0.069809520 0.636831550 0.014060210 0.144516440 0.335923740 0.895722270 0.230926230 0.658929630 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386243160 0.688997050 0.566646390 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.375537330 0.945144150 0.590775360 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187862520 0.856635660 0.519228590 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922252920 0.535215990 0.679907400 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786183840 0.202309590 0.556407460 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.926671550 0.428197300 0.585638080 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706515550 0.435692630 0.514316880 0.758857240 0.097326340 0.359627710 0.668021090 0.095733500 0.649662540 0.508313220 0.185781620 0.337721450 0.392492940 0.151298950 0.660875350 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.847113130 0.718792850 0.584492030 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888729740 0.979428660 0.593316900 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693869290 0.905841520 0.519116510 0.776272950 0.621851440 0.359577360 0.675148980 0.572494880 0.642670130 0.520238550 0.681272050 0.334016810 0.425051650 0.585528450 0.678759920 0.573800460 0.342784870 0.687933210 0.537844420 0.257538710 0.578780530 0.825522180 0.773103290 0.697903150 0.123312510 0.365116350 0.673035030 0.183086960 0.646514850 0.634605260 0.619871380 0.551365870 0.756367780 0.384273640 0.678838410 0.797864130 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 0.616282920 0.223216680 0.556512840 0.079065830 0.012271960 0.619180600 0.767931810 0.853964700 0.694185040 0.150942650 0.268697030 0.675392040 0.137227420 0.609056730 0.668092350 0.716450980 0.541173740 0.765472870 0.474209060 0.635305420 0.802059050 0.372088040 0.675476480 0.756595640 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 0.30048240 0.08774603 0.60792834 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34513532 0.34454712 0.53595423 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33534281 0.58899736 0.61872319 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34720646 0.83683241 0.53937736 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81510473 0.12201829 0.61672882 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83966746 0.35410130 0.53597523 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82122200 0.65361390 0.64877666 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84304318 0.85674238 0.54430640 0.96694236 0.38609766 0.65102293 0.54338072 0.21277800 0.64683302 0.57285063 0.51081455 0.69152875 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29640526 0.18579737 0.55117380 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36024742 0.43527790 0.59439607 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19916279 0.40775421 0.51309097 0.26738666 0.07007548 0.35609168 0.14952836 0.06980952 0.63683155 0.01406021 0.14451644 0.33592374 0.89572227 0.23092623 0.65892963 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38624316 0.68899705 0.56664639 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37553733 0.94514415 0.59077536 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18786252 0.85663566 0.51922859 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92225292 0.53521599 0.67990740 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78618384 0.20230959 0.55640746 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92667155 0.42819730 0.58563808 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70651555 0.43569263 0.51431688 0.75885724 0.09732634 0.35962771 0.66802109 0.09573350 0.64966254 0.50831322 0.18578162 0.33772145 0.39249294 0.15129895 0.66087535 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84711313 0.71879285 0.58449203 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88872974 0.97942866 0.59331690 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69386929 0.90584152 0.51911651 0.77627295 0.62185144 0.35957736 0.67514898 0.57249488 0.64267013 0.52023855 0.68127205 0.33401681 0.42505165 0.58552845 0.67875992 0.57380046 0.34278487 0.68793321 0.53784442 0.25753871 0.57878053 0.82552218 0.77310329 0.69790315 0.12331251 0.36511635 0.67303503 0.18308696 0.64651485 0.63460526 0.61987138 0.55136587 0.75636778 0.38427364 0.67883841 0.79786413 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 0.61628292 0.22321668 0.55651284 0.07906583 0.01227196 0.61918060 0.76793181 0.85396470 0.69418504 0.15094265 0.26869703 0.67539204 0.13722742 0.60905673 0.66809235 0.71645098 0.54117374 0.76547287 0.47420906 0.63530542 0.80205905 0.37208804 0.67547648 0.75659564 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.92799666 0.85502540 14.24235061 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36310900 3.35737739 12.55616420 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26768765 5.73937875 14.49524890 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38329085 8.15436279 12.63636019 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.94264132 1.18898526 14.44852544 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.18198842 3.45047638 12.55665618 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 8.00224996 6.36902300 15.19933198 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21488252 8.34837191 12.75183616 9.42219578 3.76225915 15.25195688 5.29487562 2.07337692 15.15379701 5.58203985 4.97754044 16.20091427 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.88826770 1.81046903 12.91272341 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.51036614 4.24148715 13.92532092 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94070596 3.97328750 12.02053106 2.60550118 0.68283790 8.34240193 1.45705219 0.68024630 14.91948577 0.13700719 1.40821444 7.86991389 8.72820443 2.25021908 15.43719251 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76367695 6.71380773 13.27521030 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.65935592 9.20978704 13.84049609 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83059251 8.34733199 12.16432125 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98672757 5.21531588 15.92865300 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.66082692 1.97136938 13.03533592 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.02978412 4.17249151 13.72014153 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88451360 4.24552841 12.04925128 7.39454778 0.94837900 8.42524291 6.50941127 0.93285786 15.22008610 4.95316668 1.81031556 7.91203006 3.82457681 1.47430538 15.48277622 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.25454141 7.00414754 13.69329224 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.66006698 9.54386628 13.90003847 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76128440 8.82680964 12.16169548 7.56425203 6.05951942 8.42406333 6.57886771 5.57857331 15.05627015 5.06937091 6.63853286 7.82523894 4.14183929 5.70557659 15.90177020 5.59129530 3.34020546 16.11667911 5.24092814 2.50953960 13.55948505 8.04415229 7.53336585 16.35025167 1.20159656 3.55781055 15.76764931 1.78405793 6.29984758 14.86732896 6.04022509 5.37268547 17.71994231 3.74448532 6.61481870 18.69210552 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 6.00525798 2.17509476 13.03780473 0.77044275 0.11958191 14.50596496 7.48297329 8.32130531 16.26314498 1.47083348 2.61826984 15.82286859 1.33718789 5.93484368 15.65185379 6.98132761 5.27337010 17.93325345 4.62084483 6.19061931 18.79038276 3.62574493 6.58205897 17.72528054 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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 1345 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) : 0.4234923E+04 (-0.2386632E+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 = 46210.19795679 -Hartree energ DENC = -76313.44818454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04350574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01325913 eigenvalues EBANDS = -1934.94379749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.92265603 eV energy without entropy = 4234.90939690 energy(sigma->0) = 4234.91823632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665220E+04 (-0.4563424E+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 = 46210.19795679 -Hartree energ DENC = -76313.44818454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04350574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01529251 eigenvalues EBANDS = -6600.16604663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.29755972 eV energy without entropy = -430.31285223 energy(sigma->0) = -430.30265723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5130811E+03 (-0.5108721E+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 = 46210.19795679 -Hartree energ DENC = -76313.44818454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04350574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01220601 eigenvalues EBANDS = -7113.24407333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.37867292 eV energy without entropy = -943.39087893 energy(sigma->0) = -943.38274159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221287E+02 (-0.1216718E+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 = 46210.19795679 -Hartree energ DENC = -76313.44818454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04350574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01212403 eigenvalues EBANDS = -7125.45685687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.59153843 eV energy without entropy = -955.60366247 energy(sigma->0) = -955.59557978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4011672E+00 (-0.4006243E+00) number of electron 559.9999877 magnetization augmentation part 51.8845620 magnetization Broyden mixing: rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01 rms(prec ) = 0.84381E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -76313.44818454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04350574 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01210428 eigenvalues EBANDS = -7125.85800433 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.99270565 eV energy without entropy = -956.00480993 energy(sigma->0) = -955.99674041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080120E+03 (-0.4704369E+02) number of electron 559.9999899 magnetization augmentation part 42.2466332 magnetization Broyden mixing: rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01 rms(prec ) = 0.37975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 1.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -77617.17240234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.98521117 PAW double counting = 45929.99066396 -45533.35855587 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5774.35235376 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.98071324 eV energy without entropy = -847.99230906 energy(sigma->0) = -847.98457852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4704512E+00 (-0.1440074E+01) number of electron 559.9999899 magnetization augmentation part 41.5665353 magnetization Broyden mixing: rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01 rms(prec ) = 0.14899E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 1.2794 1.2794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -77825.12619433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.16532591 PAW double counting = 65626.64981774 -65229.69553653 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5577.43039844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.51026202 eV energy without entropy = -847.52185787 energy(sigma->0) = -847.51412731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3378442E+00 (-0.9585469E-01) number of electron 559.9999899 magnetization augmentation part 41.7792770 magnetization Broyden mixing: rms(total) = 0.59248E+00 rms(broyden)= 0.59246E+00 rms(prec ) = 0.60977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 1.0868 1.0868 2.5010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -77921.52192002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.14011032 PAW double counting = 75693.44954324 -75296.55458018 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.61229485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17241785 eV energy without entropy = -847.18401370 energy(sigma->0) = -847.17628313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4735597E-01 (-0.4081296E-01) number of electron 559.9999898 magnetization augmentation part 41.7049290 magnetization Broyden mixing: rms(total) = 0.85524E-01 rms(broyden)= 0.85479E-01 rms(prec ) = 0.96159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 2.5211 1.0377 1.0377 1.4052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78044.89664371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04724788 PAW double counting = 83537.13324532 -83140.81102051 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.52461449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12506188 eV energy without entropy = -847.13665773 energy(sigma->0) = -847.12892716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.6429864E-02 (-0.7196660E-02) number of electron 559.9999898 magnetization augmentation part 41.6615331 magnetization Broyden mixing: rms(total) = 0.59265E-01 rms(broyden)= 0.59236E-01 rms(prec ) = 0.67539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 2.5540 1.6667 1.0277 1.0277 0.6485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78067.80572107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59954839 PAW double counting = 83099.53509972 -82703.17652929 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.21061312 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13149175 eV energy without entropy = -847.14308759 energy(sigma->0) = -847.13535703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1035311E-03 (-0.6682941E-03) number of electron 559.9999898 magnetization augmentation part 41.6750881 magnetization Broyden mixing: rms(total) = 0.33519E-01 rms(broyden)= 0.33516E-01 rms(prec ) = 0.42424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.5019 2.2534 1.0325 1.0325 1.0114 1.0114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78078.37514861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70313926 PAW double counting = 82887.38667446 -82490.94649351 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.82628346 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13138821 eV energy without entropy = -847.14298406 energy(sigma->0) = -847.13525350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.1456317E-02 (-0.6980560E-03) number of electron 559.9999898 magnetization augmentation part 41.6754425 magnetization Broyden mixing: rms(total) = 0.11827E-01 rms(broyden)= 0.11815E-01 rms(prec ) = 0.20946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 2.9532 2.5214 1.1473 1.1473 0.8988 0.9256 0.9256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78095.09108865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84322949 PAW double counting = 82567.78706558 -82171.28114445 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.31763013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13284453 eV energy without entropy = -847.14444038 energy(sigma->0) = -847.13670981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.3639072E-02 (-0.4445476E-03) number of electron 559.9999898 magnetization augmentation part 41.6806827 magnetization Broyden mixing: rms(total) = 0.13503E-01 rms(broyden)= 0.13497E-01 rms(prec ) = 0.17639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 3.1300 2.5414 1.1448 1.1448 1.1475 1.1475 0.8892 0.8892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78107.55922016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91240412 PAW double counting = 82470.02343072 -82073.46859273 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5304.97122920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13648360 eV energy without entropy = -847.14807945 energy(sigma->0) = -847.14034889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4301866E-02 (-0.2910936E-03) number of electron 559.9999898 magnetization augmentation part 41.6802032 magnetization Broyden mixing: rms(total) = 0.93434E-02 rms(broyden)= 0.93350E-02 rms(prec ) = 0.12195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5942 3.4881 2.4579 2.1673 1.1338 1.1338 0.8979 1.0335 1.0177 1.0177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78114.84688322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93757368 PAW double counting = 82520.87360972 -82124.31817530 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5297.71363398 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14078547 eV energy without entropy = -847.15238132 energy(sigma->0) = -847.14465075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4836308E-02 (-0.1162499E-03) number of electron 559.9999898 magnetization augmentation part 41.6779919 magnetization Broyden mixing: rms(total) = 0.34290E-02 rms(broyden)= 0.34228E-02 rms(prec ) = 0.53371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7110 4.8202 2.7677 2.4891 1.0856 1.0856 1.0803 1.0803 0.9092 0.9092 0.8825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78122.98853395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97110302 PAW double counting = 82615.24618255 -82218.69898834 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5289.60210869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14562178 eV energy without entropy = -847.15721763 energy(sigma->0) = -847.14948706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2359375E-02 (-0.4176137E-04) number of electron 559.9999898 magnetization augmentation part 41.6767787 magnetization Broyden mixing: rms(total) = 0.36506E-02 rms(broyden)= 0.36493E-02 rms(prec ) = 0.43283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 5.3367 2.8252 2.4699 1.0323 1.0323 1.2222 1.0190 1.0190 1.1060 0.9563 0.8579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78127.20342865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97561805 PAW double counting = 82634.38027130 -82237.83717943 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.38998606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14798115 eV energy without entropy = -847.15957700 energy(sigma->0) = -847.15184644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1086447E-02 (-0.1960085E-04) number of electron 559.9999898 magnetization augmentation part 41.6768788 magnetization Broyden mixing: rms(total) = 0.24816E-02 rms(broyden)= 0.24800E-02 rms(prec ) = 0.29571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7221 5.6491 2.8198 2.4559 1.2849 1.2849 1.3405 0.9998 0.9998 1.0542 1.0542 0.8613 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78128.31194555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97057796 PAW double counting = 82618.35016856 -82221.80768818 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.27690403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14906760 eV energy without entropy = -847.16066345 energy(sigma->0) = -847.15293288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.7318996E-03 (-0.2989102E-05) number of electron 559.9999898 magnetization augmentation part 41.6771838 magnetization Broyden mixing: rms(total) = 0.13172E-02 rms(broyden)= 0.13169E-02 rms(prec ) = 0.16938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8617 6.8287 3.2048 2.4977 2.4977 0.9708 0.9708 1.1793 1.1793 0.8685 1.0258 1.0258 0.9765 0.9765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78128.99619449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96709050 PAW double counting = 82607.74746477 -82211.20534664 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.58953729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14979950 eV energy without entropy = -847.16139535 energy(sigma->0) = -847.15366478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5461117E-03 (-0.3824130E-05) number of electron 559.9999898 magnetization augmentation part 41.6774904 magnetization Broyden mixing: rms(total) = 0.69637E-03 rms(broyden)= 0.69568E-03 rms(prec ) = 0.85534E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8617 7.0766 3.4320 2.6238 2.4827 1.2392 1.2392 0.9911 0.9911 1.0276 1.0276 0.8710 0.8710 1.0956 1.0956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78129.69710845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96471363 PAW double counting = 82601.65622679 -82205.11485538 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.88604584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15034561 eV energy without entropy = -847.16194146 energy(sigma->0) = -847.15421089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1087467E-03 (-0.3092318E-05) number of electron 559.9999898 magnetization augmentation part 41.6772101 magnetization Broyden mixing: rms(total) = 0.65664E-03 rms(broyden)= 0.65553E-03 rms(prec ) = 0.73263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8243 7.3421 3.5770 2.8175 2.4785 1.2540 1.2540 0.9859 0.9859 1.1784 1.0847 0.9082 0.9082 0.9775 0.8065 0.8065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78129.86497425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96758009 PAW double counting = 82602.84127426 -82206.29980513 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.72125298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15045436 eV energy without entropy = -847.16205021 energy(sigma->0) = -847.15431964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3429316E-04 (-0.3537599E-06) number of electron 559.9999898 magnetization augmentation part 41.6773661 magnetization Broyden mixing: rms(total) = 0.58282E-03 rms(broyden)= 0.58278E-03 rms(prec ) = 0.62979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8246 7.3702 3.7598 2.8231 2.4525 1.6892 1.2360 1.2360 1.0535 1.0535 0.8603 0.8935 0.8935 0.9617 0.9617 0.9746 0.9746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78129.91957824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96724524 PAW double counting = 82602.16733373 -82205.62476613 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.66744688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15048865 eV energy without entropy = -847.16208450 energy(sigma->0) = -847.15435393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1899757E-04 (-0.1957915E-06) number of electron 559.9999898 magnetization augmentation part 41.6773975 magnetization Broyden mixing: rms(total) = 0.27261E-03 rms(broyden)= 0.27251E-03 rms(prec ) = 0.30757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9087 7.8212 4.7071 2.9479 2.4946 2.2583 0.9978 0.9978 1.2272 1.2272 0.9776 0.9776 0.8624 0.8624 1.0641 0.9998 1.0124 1.0124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78129.96312915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96781627 PAW double counting = 82604.40975579 -82207.86668149 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.62499271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15050765 eV energy without entropy = -847.16210350 energy(sigma->0) = -847.15437293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8423332E-05 (-0.1574984E-06) number of electron 559.9999898 magnetization augmentation part 41.6773975 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.19795679 -Hartree energ DENC = -78130.03061323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96852238 PAW double counting = 82604.98670223 -82208.44336619 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.55848490 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15051607 eV energy without entropy = -847.16211192 energy(sigma->0) = -847.15438136 -------------------------------------------------------------------------------------------------------- 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 -90.3332 2 -90.3112 3 -90.2583 4 -89.9524 5 -90.0696 6 -90.2245 7 -90.4261 8 -90.1781 9 -90.2468 10 -90.2126 11 -89.9236 12 -90.4626 13 -90.2112 14 -90.3799 15 -90.4751 16 -90.2933 17 -91.2196 18 -89.9680 19 -90.4224 20 -90.1962 21 -90.5011 22 -90.2559 23 -90.1771 24 -90.6833 25 -89.9457 26 -90.6127 27 -90.1894 28 -91.2066 29 -90.7994 30 -90.7059 31 -90.5025 32 -75.4367 33 -76.3649 34 -76.1588 35 -76.0107 36 -76.4512 37 -76.1392 38 -76.1482 39 -75.9712 40 -76.0626 41 -76.2574 42 -76.0706 43 -75.7146 44 -76.2117 45 -76.3321 46 -76.2145 47 -76.7861 48 -75.4657 49 -75.9723 50 -76.1066 51 -76.2306 52 -76.4162 53 -76.1908 54 -76.1664 55 -76.2223 56 -76.0494 57 -76.3649 58 -76.0499 59 -76.3707 60 -76.1229 61 -76.0731 62 -76.5143 63 -75.4677 64 -76.5376 65 -76.1412 66 -76.9722 67 -76.5060 68 -76.4499 69 -76.1221 70 -76.6350 71 -76.0731 72 -76.3873 73 -76.0581 74 -76.5767 75 -76.2890 76 -76.8129 77 -76.3045 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.036115 0.105056 0.034804 3.64319 1.18663 7.19093 -0.077948 -0.052340 -0.090924 2.92800 0.85503 14.24235 0.006541 -0.001298 0.002441 0.98016 3.85214 3.50165 -0.002489 -0.023928 -0.038318 0.91191 3.70066 10.83196 -0.058357 0.554807 -0.610553 3.42637 3.59238 5.35134 -0.006250 0.017199 -0.091467 3.36311 3.35738 12.55616 -0.035177 -0.045962 -0.021964 1.25716 6.12920 8.94385 -0.110134 -0.202540 0.245013 3.70061 6.06168 7.17946 -0.047538 -0.001961 0.038194 3.26769 5.73938 14.49525 0.005422 -0.043562 0.025271 1.10768 8.70983 3.42919 -0.002263 -0.007081 -0.049385 0.86185 8.51466 10.85531 0.451574 -0.363530 -0.033163 3.50580 8.47334 5.34819 -0.026638 -0.030259 -0.094707 3.38329 8.15436 12.63636 -0.014902 0.077894 -0.022253 6.08976 1.66641 9.05526 0.030674 -0.046224 -0.241331 8.47391 0.94253 7.21552 0.069458 -0.039618 -0.127413 7.94264 1.18899 14.44853 -0.012220 -0.004861 0.019218 5.81565 3.57445 3.47499 0.049425 -0.007425 -0.022590 5.84833 4.11701 10.79491 -0.258502 0.868892 -0.192313 8.25403 3.36542 5.37144 0.012282 0.066474 -0.098225 8.18199 3.45048 12.55666 0.005925 0.006365 0.004397 6.16166 6.59339 9.01815 -0.054687 -0.089873 0.092888 8.53625 5.87040 7.14229 0.070721 0.022791 0.016191 8.00225 6.36902 15.19933 -0.029976 0.007391 0.032651 5.88685 8.45173 3.45303 0.040689 0.001644 -0.010431 5.75108 8.99104 10.84739 0.391049 -0.658828 0.589421 8.35242 8.26439 5.29994 0.009369 0.009713 -0.121670 8.21488 8.34837 12.75184 0.015267 -0.034211 0.023756 9.42220 3.76226 15.25196 -0.018474 0.012557 0.002198 5.29488 2.07338 15.15380 0.018184 0.022307 0.006369 5.58204 4.97754 16.20091 -0.221432 0.059671 -0.161970 0.69799 0.14651 2.41642 -0.012866 -0.017051 0.024335 0.79461 0.27824 10.26788 -0.083003 -0.047981 0.051172 2.93808 2.34424 6.28344 0.006429 0.003154 0.041707 2.88827 1.81047 12.91272 -0.018382 0.012002 0.009566 1.50512 2.61629 2.51596 0.002221 0.039049 0.014695 1.52236 2.69321 9.71735 -0.028154 -0.182606 -0.068704 4.07524 4.76882 6.27120 0.022159 -0.069627 -0.004871 3.51037 4.24149 13.92532 0.050677 -0.001932 0.027432 4.53334 3.00847 4.30796 0.031044 -0.021756 0.015359 4.37021 3.65170 11.25589 -0.448701 -0.656054 1.099558 2.17067 4.24195 4.54961 -0.036429 0.019654 0.023746 1.94071 3.97329 12.02053 0.017645 0.012865 -0.000495 2.60550 0.68284 8.34240 0.017228 -0.005925 -0.004398 1.45705 0.68025 14.91949 0.014511 -0.001713 0.021092 0.13701 1.40821 7.86991 -0.029980 0.021739 -0.008330 8.72820 2.25022 15.43719 0.026169 -0.008736 -0.011851 0.49536 5.06854 2.56549 -0.006341 -0.018620 0.027470 0.69133 5.13438 10.09884 -0.302191 0.174732 -0.498542 3.00486 7.23003 6.27931 -0.011938 0.049926 -0.005122 3.76368 6.71381 13.27521 -0.012972 -0.039419 -0.052713 1.61609 7.42942 2.49391 0.003902 0.005716 0.026627 1.40408 7.58213 9.65039 -0.058986 0.130944 -0.039441 4.11017 9.66701 6.28089 0.020401 -0.020336 0.030833 3.65936 9.20979 13.84050 0.000036 0.006231 0.002485 4.64460 7.88531 4.34328 0.011598 0.004161 0.037203 4.28641 8.47814 11.32577 0.170248 -0.063411 -0.011989 2.27596 9.10900 4.49739 -0.011159 0.025008 0.039443 1.83059 8.34733 12.16432 -0.000352 0.052253 0.001146 2.70045 5.62431 8.39224 0.071738 0.016904 -0.071578 0.28041 6.25708 7.65577 -0.021148 0.059928 -0.086754 8.98673 5.21532 15.92865 -0.028443 -0.035728 -0.015580 5.43753 9.62382 2.44379 0.011044 -0.012311 0.017225 5.60880 0.78033 10.33861 0.070872 -0.060551 0.262260 7.96584 1.89758 6.00423 -0.025375 0.020232 0.047481 7.66083 1.97137 13.03534 -0.008710 -0.002861 -0.003784 6.33914 2.30596 2.53196 -0.011694 0.025269 0.010232 6.42018 3.16217 9.60558 0.085436 -0.052882 0.209449 8.56655 4.33340 6.63840 -0.013134 -0.089202 -0.029720 9.02978 4.17249 13.72014 0.005097 -0.005576 -0.000477 9.50238 3.20729 4.35038 0.047786 -0.033704 0.007550 9.22310 3.17975 11.40751 1.107022 -0.324293 -1.766400 6.98005 3.94776 4.55312 -0.041188 0.011398 0.018737 6.88451 4.24553 12.04925 0.004910 -0.003436 0.006463 7.39455 0.94838 8.42524 -0.095277 0.025700 0.090627 6.50941 0.93286 15.22009 -0.009172 0.020699 -0.014842 4.95317 1.81032 7.91203 0.081240 0.016262 0.099634 3.82458 1.47431 15.48278 -0.018902 0.000271 -0.028076 5.40081 4.76328 2.47208 -0.007029 -0.003939 -0.004706 5.72889 5.64051 10.25825 -0.198855 0.059342 -0.330865 8.05086 6.77733 5.88571 -0.034657 0.040097 0.009426 8.25454 7.00415 13.69329 0.007991 0.010036 -0.000636 6.37924 7.16884 2.51406 0.011030 0.018817 0.018017 6.31915 8.09314 9.62248 -0.009921 0.134236 -0.036414 8.66875 9.20291 6.59193 0.011353 -0.017848 0.028230 8.66007 9.54387 13.90004 -0.012345 -0.002356 -0.016309 9.59971 8.13111 4.27945 0.059302 -0.027632 0.025300 9.12757 8.07245 11.38136 -0.590696 0.535364 1.457745 7.08244 8.86113 4.48485 -0.049734 0.038233 0.005452 6.76128 8.82681 12.16170 0.013447 0.005228 0.017692 7.56425 6.05952 8.42406 -0.028607 -0.005368 0.004158 6.57887 5.57857 15.05627 0.040086 0.044340 -0.022525 5.06937 6.63853 7.82524 0.015828 0.023046 -0.038270 4.14184 5.70558 15.90177 0.160564 -0.037114 0.036192 5.59130 3.34021 16.11668 0.020955 0.016371 -0.012173 5.24093 2.50954 13.55949 -0.005825 -0.034439 -0.015325 8.04415 7.53337 16.35025 -0.026853 -0.046559 -0.044651 1.20160 3.55781 15.76765 0.017257 -0.005131 0.012023 1.78406 6.29985 14.86733 -0.077602 -0.029478 -0.025166 6.04023 5.37269 17.71994 0.003216 0.005422 0.048899 3.74449 6.61482 18.69211 -0.028361 0.047529 0.175679 1.00570 1.09031 2.51267 0.003218 -0.016342 -0.014222 1.94674 2.90037 1.69924 0.007424 -0.015588 -0.006370 0.93543 5.96285 2.56643 0.010463 0.011700 -0.012620 2.04724 7.67811 1.65985 0.000270 -0.016870 0.000488 5.77267 0.81621 2.53088 0.002677 -0.015693 -0.028561 6.71537 2.57148 1.67677 0.000037 -0.012428 0.002430 5.77530 5.68547 2.53725 0.013150 0.018631 -0.011868 6.76885 7.42156 1.66092 0.003565 -0.019493 0.003412 6.00526 2.17509 13.03780 -0.007571 -0.007106 -0.028920 0.77044 0.11958 14.50596 0.013794 0.001768 0.000199 7.48297 8.32131 16.26314 -0.016817 -0.035810 -0.033819 1.47083 2.61827 15.82287 0.016247 -0.008678 0.006916 1.33719 5.93484 15.65185 0.047775 0.013076 0.054964 6.98133 5.27337 17.93325 0.078462 0.032307 0.083665 4.62084 6.19062 18.79038 -0.122753 0.094257 0.041665 3.62574 6.58206 17.72528 -0.121108 0.050426 0.006872 ----------------------------------------------------------------------------------- total drift: 0.084613 0.084787 0.003503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1505160720 eV energy without entropy= -847.1621119216 energy(sigma->0) = -847.15438136 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.473 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.972 0.494 2.089 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.514 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.467 2.028 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.602 0.903 0.443 1.948 29 0.624 0.959 0.476 2.060 30 0.628 0.976 0.493 2.096 31 0.626 0.973 0.493 2.092 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.990 0.006 4.230 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 4.237 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.948 0.006 4.196 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.994 0.007 4.243 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.219 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.976 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 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.963 0.006 4.207 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.982 0.007 4.229 93 1.231 3.007 0.005 4.242 94 1.238 2.971 0.006 4.216 95 1.233 2.991 0.005 4.229 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.209 98 1.245 2.959 0.011 4.215 99 1.243 2.963 0.011 4.216 100 1.241 2.968 0.010 4.219 101 1.250 2.935 0.015 4.201 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.154 0.006 0.000 0.160 117 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 108.14 239.35 16.13 363.61 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1053.812 User time (sec): 865.753 System time (sec): 188.059 Elapsed time (sec): 1054.708 Maximum memory used (kb): 945028. Average memory used (kb): N/A Minor page faults: 302766 Major page faults: 0 Voluntary context switches: 23294