vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 03:54:50 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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.299 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.338 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.837 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.355 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.822 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.69 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.858 0.545- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.540 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.576 0.512 0.694- 92 1.64 95 1.64 100 1.65 94 1.65 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.298 0.185 0.551- 3 1.64 7 1.66 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.357 0.435 0.595- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.67 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.513- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.070 0.636- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.895 0.233 0.659- 17 1.65 29 1.68 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.385 0.688 0.565- 14 1.62 10 1.64 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.591- 3 1.62 14 1.63 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.858 0.519- 14 1.63 12 1.64 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.66 24 1.69 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.204 0.557- 17 1.64 21 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.924 0.430 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.437 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.390 0.151 0.661- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.845 0.720 0.585- 28 1.64 24 1.65 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.885 0.980 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.67 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.67 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.678 0.572 0.644- 24 1.63 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.431 0.591 0.677- 31 1.65 10 1.66 95 0.566 0.344 0.691- 30 1.62 31 1.64 96 0.537 0.262 0.580- 110 0.98 30 1.65 97 0.828 0.776 0.699- 112 0.97 24 1.64 98 0.123 0.366 0.672- 113 0.98 29 1.62 99 0.186 0.649 0.635- 114 0.97 10 1.63 100 0.645 0.546 0.757- 115 0.97 31 1.65 101 0.401 0.616 0.792- 116 0.98 117 0.98 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.614 0.225 0.558- 96 0.98 111 0.077 0.013 0.619- 45 0.98 112 0.772 0.857 0.695- 97 0.97 113 0.151 0.270 0.675- 98 0.98 114 0.137 0.610 0.667- 99 0.97 115 0.745 0.541 0.757- 100 0.97 116 0.498 0.632 0.800- 101 0.98 117 0.384 0.661 0.756- 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) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.299434260 0.087261750 0.607623240 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343826780 0.345255840 0.536231640 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.337524620 0.590307890 0.618569410 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345286370 0.836797740 0.539216130 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812780220 0.124052800 0.617394290 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837747080 0.355212700 0.536112180 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.822387200 0.655573480 0.649552920 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840881190 0.857627460 0.544622310 0.966792840 0.387806060 0.650977790 0.540099880 0.215579620 0.648237720 0.575977770 0.511751630 0.694319280 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.297746630 0.185375130 0.550903390 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357057530 0.434946290 0.595187290 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.197214020 0.407120700 0.513484110 0.265553040 0.071117070 0.356231120 0.148024530 0.070235560 0.636207120 0.012226590 0.145558030 0.336063180 0.894916160 0.232791440 0.659238780 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385426970 0.687997590 0.565199330 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.373770850 0.943647480 0.591251560 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.185876750 0.858243860 0.519354300 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925253780 0.537715550 0.680228470 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784125020 0.203639170 0.556908200 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.924242050 0.429962410 0.585803430 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704763600 0.436769570 0.514379390 0.757023620 0.098367930 0.359767150 0.666113430 0.099881400 0.650944910 0.506479600 0.186823210 0.337860890 0.389847570 0.150702540 0.660900730 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.844502540 0.720319400 0.584952940 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.885296670 0.980412480 0.594126730 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691891030 0.906555450 0.519243650 0.774439330 0.622893030 0.359716800 0.677630190 0.571759250 0.644384440 0.518404930 0.682313640 0.334156250 0.431470090 0.590946300 0.677490370 0.565799680 0.343926540 0.690609060 0.536995390 0.262496930 0.580364390 0.828266470 0.775538540 0.698545800 0.123446890 0.366168380 0.672469770 0.185848510 0.649188790 0.634526850 0.644601800 0.545973570 0.756915090 0.401131370 0.616057960 0.792354410 0.101375550 0.112933270 0.107391510 0.197948590 0.298688750 0.072670920 0.094163750 0.612972430 0.109686470 0.208262540 0.788998900 0.070989570 0.590580280 0.084804050 0.108168820 0.687323740 0.264937060 0.071711790 0.590850590 0.584506350 0.108440830 0.692812450 0.762671120 0.071035100 0.613988800 0.225075890 0.558174430 0.076933490 0.013014520 0.618828100 0.771700370 0.857140700 0.694623740 0.150576240 0.269563840 0.674533200 0.137169210 0.609713810 0.666927770 0.744514340 0.541282970 0.756523270 0.498138700 0.632311160 0.799992150 0.384316730 0.660510900 0.755626120 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) 0.12637545 0.12891981 0.38594540 0.37204460 0.12281836 0.30708114 0.29943426 0.08726175 0.60762324 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34382678 0.34525584 0.53623164 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33752462 0.59030789 0.61856941 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34528637 0.83679774 0.53921613 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81278022 0.12405280 0.61739429 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83774708 0.35521270 0.53611218 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82238720 0.65557348 0.64955292 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84088119 0.85762746 0.54462231 0.96679284 0.38780606 0.65097779 0.54009988 0.21557962 0.64823772 0.57597777 0.51175163 0.69431928 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29774663 0.18537513 0.55090339 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35705753 0.43494629 0.59518729 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19721402 0.40712070 0.51348411 0.26555304 0.07111707 0.35623112 0.14802453 0.07023556 0.63620712 0.01222659 0.14555803 0.33606318 0.89491616 0.23279144 0.65923878 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38542697 0.68799759 0.56519933 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37377085 0.94364748 0.59125156 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18587675 0.85824386 0.51935430 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92525378 0.53771555 0.68022847 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78412502 0.20363917 0.55690820 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92424205 0.42996241 0.58580343 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70476360 0.43676957 0.51437939 0.75702362 0.09836793 0.35976715 0.66611343 0.09988140 0.65094491 0.50647960 0.18682321 0.33786089 0.38984757 0.15070254 0.66090073 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84450254 0.72031940 0.58495294 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88529667 0.98041248 0.59412673 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69189103 0.90655545 0.51924365 0.77443933 0.62289303 0.35971680 0.67763019 0.57175925 0.64438444 0.51840493 0.68231364 0.33415625 0.43147009 0.59094630 0.67749037 0.56579968 0.34392654 0.69060906 0.53699539 0.26249693 0.58036439 0.82826647 0.77553854 0.69854580 0.12344689 0.36616838 0.67246977 0.18584851 0.64918879 0.63452685 0.64460180 0.54597357 0.75691509 0.40113137 0.61605796 0.79235441 0.10137555 0.11293327 0.10739151 0.19794859 0.29868875 0.07267092 0.09416375 0.61297243 0.10968647 0.20826254 0.78899890 0.07098957 0.59058028 0.08480405 0.10816882 0.68732374 0.26493706 0.07171179 0.59085059 0.58450635 0.10844083 0.69281245 0.76267112 0.07103510 0.61398880 0.22507589 0.55817443 0.07693349 0.01301452 0.61882810 0.77170037 0.85714070 0.69462374 0.15057624 0.26956384 0.67453320 0.13716921 0.60971381 0.66692777 0.74451434 0.54128297 0.75652327 0.49813870 0.63231116 0.79999215 0.38431673 0.66051090 0.75562612 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.91778325 0.85030642 14.23520283 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35035817 3.36428339 12.56266327 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.28894791 5.75214898 14.49164620 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36458088 8.15402495 12.63258294 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.91999055 1.20881018 14.46411586 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16327563 3.46130622 12.55986460 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 8.01360404 6.38811777 15.21751795 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19381540 8.35699641 12.75923720 9.42073881 3.77890635 15.25089935 5.26290606 2.10067680 15.18670587 5.61251170 4.98667164 16.26628991 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.90133844 1.80635459 12.90638833 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47928283 4.23825583 13.94385737 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.92171652 3.96711438 12.02974141 2.58763380 0.69298749 8.34566869 1.44239839 0.68439777 14.90485682 0.11913981 1.41836402 7.87318064 8.72034944 2.26839428 15.44443518 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.75572373 6.70406868 13.24130904 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64214277 9.19520301 13.85165235 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81124253 8.36300281 12.16726635 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01596891 5.23967239 15.93617492 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64076511 1.98432524 13.04706710 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 9.00611029 4.18969131 13.72401530 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86744204 4.25602246 12.05071575 7.37668040 0.95852859 8.42850966 6.49082242 0.97327632 15.25012905 4.93529930 1.82046514 7.91529682 3.79879947 1.46849377 15.48337081 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.22910299 7.01902274 13.70409029 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62661405 9.55345294 13.91901091 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74200760 8.83376640 12.16467407 7.54638465 6.06966901 8.42733008 6.60304541 5.57140509 15.09643246 5.05150353 6.64868245 7.82850569 4.20438263 5.75836985 15.87202759 5.51333314 3.35133026 16.17936806 5.23265492 2.55785408 13.59659121 8.07089353 7.55709571 16.36530747 1.20290600 3.56806187 15.75440658 1.81096735 6.32590331 14.86549199 6.28120621 5.32014118 17.73276452 3.90875243 6.00306590 18.56302556 0.98783580 1.10045792 2.51593393 1.92887440 2.91051876 1.70251106 0.91756171 5.97299951 2.56969952 2.02937683 7.68825776 1.66312093 5.75480323 0.82635780 2.53414450 6.69750247 2.58163149 1.68004087 5.75743722 5.69561692 2.54051706 6.75098621 7.43171145 1.66418759 5.98290334 2.19321150 13.07673193 0.74966455 0.12681765 14.49770670 7.51969535 8.35225327 16.27342270 1.46726307 2.62671632 15.80274796 1.33662068 5.94124647 15.62457038 7.25478597 5.27443447 17.72358508 4.85402290 6.16144228 18.74196009 3.74490520 6.43622957 17.70256694 -------------------------------------------------------------------------------------------------------- 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 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. 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 1354 Maximum index for augmentation-charges 1352 (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) : 0.4236778E+04 (-0.2386606E+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 = 46249.92175512 -Hartree energ DENC = -76354.95106138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08892986 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01137396 eigenvalues EBANDS = -1931.33003661 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.77812944 eV energy without entropy = 4236.78950340 energy(sigma->0) = 4236.78192076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4665507E+04 (-0.4568389E+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 = 46249.92175512 -Hartree energ DENC = -76354.95106138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08892986 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01832345 eigenvalues EBANDS = -6596.86630266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.72843920 eV energy without entropy = -428.74676265 energy(sigma->0) = -428.73454702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141895E+03 (-0.5119503E+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 = 46249.92175512 -Hartree energ DENC = -76354.95106138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08892986 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01201782 eigenvalues EBANDS = -7111.04948613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.91792831 eV energy without entropy = -942.92994612 energy(sigma->0) = -942.92193424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1232941E+02 (-0.1228264E+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 = 46249.92175512 -Hartree energ DENC = -76354.95106138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08892986 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01199193 eigenvalues EBANDS = -7123.37887107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.24733913 eV energy without entropy = -955.25933106 energy(sigma->0) = -955.25133644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4054931E+00 (-0.4049490E+00) number of electron 559.9999686 magnetization augmentation part 51.8827881 magnetization Broyden mixing: rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01 rms(prec ) = 0.84334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -76354.95106138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08892986 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01197617 eigenvalues EBANDS = -7123.78434839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.65283221 eV energy without entropy = -955.66480838 energy(sigma->0) = -955.65682427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080034E+03 (-0.4704529E+02) number of electron 559.9999740 magnetization augmentation part 42.2430392 magnetization Broyden mixing: rms(total) = 0.37619E+01 rms(broyden)= 0.37596E+01 rms(prec ) = 0.37946E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -77659.49753816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.98138798 PAW double counting = 45898.39900378 -45501.75165672 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5771.43115131 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64943245 eV energy without entropy = -847.66102830 energy(sigma->0) = -847.65329774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4576537E+00 (-0.1443155E+01) number of electron 559.9999742 magnetization augmentation part 41.5620778 magnetization Broyden mixing: rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01 rms(prec ) = 0.14889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 1.2784 1.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -77868.52545175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.12707155 PAW double counting = 65547.53377801 -65150.55510800 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5573.42259053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19177878 eV energy without entropy = -847.20337461 energy(sigma->0) = -847.19564406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3348259E+00 (-0.9659849E-01) number of electron 559.9999741 magnetization augmentation part 41.7760179 magnetization Broyden mixing: rms(total) = 0.59327E+00 rms(broyden)= 0.59325E+00 rms(prec ) = 0.61063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0863 1.0863 2.4988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -77966.25826395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.07824601 PAW double counting = 75561.42281255 -75164.49569752 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5479.25457197 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85695293 eV energy without entropy = -846.86854876 energy(sigma->0) = -846.86081820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.5026863E-01 (-0.4085426E-01) number of electron 559.9999742 magnetization augmentation part 41.7005770 magnetization Broyden mixing: rms(total) = 0.85275E-01 rms(broyden)= 0.85229E-01 rms(prec ) = 0.96154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 2.5213 1.0376 1.0376 1.4070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78091.86549006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.98839290 PAW double counting = 83388.13745845 -82991.78200458 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5358.93556296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80668430 eV energy without entropy = -846.81828013 energy(sigma->0) = -846.81054958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4855017E-02 (-0.7284266E-02) number of electron 559.9999742 magnetization augmentation part 41.6575254 magnetization Broyden mixing: rms(total) = 0.59354E-01 rms(broyden)= 0.59324E-01 rms(prec ) = 0.67778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 2.5546 1.6535 1.0262 1.0262 0.6464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78115.94519957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54784661 PAW double counting = 82963.62997349 -82567.23794009 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5335.45674171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81153931 eV energy without entropy = -846.82313515 energy(sigma->0) = -846.81540459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1003349E-02 (-0.6547235E-03) number of electron 559.9999742 magnetization augmentation part 41.6712095 magnetization Broyden mixing: rms(total) = 0.33987E-01 rms(broyden)= 0.33984E-01 rms(prec ) = 0.43061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.4996 2.2470 1.0343 1.0343 1.0138 1.0138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78126.95955964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65160240 PAW double counting = 82758.00495478 -82361.53235073 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5324.62570474 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81053596 eV energy without entropy = -846.82213180 energy(sigma->0) = -846.81440124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.9481329E-04 (-0.7289430E-03) number of electron 559.9999742 magnetization augmentation part 41.6714158 magnetization Broyden mixing: rms(total) = 0.11908E-01 rms(broyden)= 0.11895E-01 rms(prec ) = 0.21196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 2.9312 2.5223 1.1453 1.1453 0.9048 0.9180 0.9180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78145.09570324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79883962 PAW double counting = 82429.60633716 -82033.06681753 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5306.70380875 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81063078 eV energy without entropy = -846.82222662 energy(sigma->0) = -846.81449606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2692177E-02 (-0.4439815E-03) number of electron 559.9999742 magnetization augmentation part 41.6768075 magnetization Broyden mixing: rms(total) = 0.13749E-01 rms(broyden)= 0.13743E-01 rms(prec ) = 0.18007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 3.1273 2.5427 1.1408 1.1408 1.1428 1.1428 0.8856 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78158.29568125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87013258 PAW double counting = 82332.08790369 -81935.49918452 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5293.62701540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81332295 eV energy without entropy = -846.82491880 energy(sigma->0) = -846.81718823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3784257E-02 (-0.3016160E-03) number of electron 559.9999742 magnetization augmentation part 41.6761704 magnetization Broyden mixing: rms(total) = 0.96974E-02 rms(broyden)= 0.96888E-02 rms(prec ) = 0.12631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5899 3.4601 2.4276 2.2115 1.1283 1.1283 0.9226 1.0176 1.0065 1.0065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78166.19822939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89946867 PAW double counting = 82377.91017927 -81981.31935730 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5285.75969041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81710721 eV energy without entropy = -846.82870305 energy(sigma->0) = -846.82097249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4683036E-02 (-0.1177862E-03) number of electron 559.9999742 magnetization augmentation part 41.6742566 magnetization Broyden mixing: rms(total) = 0.35988E-02 rms(broyden)= 0.35929E-02 rms(prec ) = 0.55418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7070 4.7963 2.7595 2.4876 1.0779 1.0779 1.0810 1.0810 0.9081 0.9081 0.8926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78175.21776256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93521297 PAW double counting = 82480.51619804 -82083.93284190 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.77311874 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82179025 eV energy without entropy = -846.83338609 energy(sigma->0) = -846.82565553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2225478E-02 (-0.4496660E-04) number of electron 559.9999742 magnetization augmentation part 41.6727435 magnetization Broyden mixing: rms(total) = 0.37278E-02 rms(broyden)= 0.37265E-02 rms(prec ) = 0.44481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7136 5.3193 2.8074 2.4816 1.0144 1.0144 1.0441 1.0441 1.1370 1.1370 0.8928 0.9574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78179.84459498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94287763 PAW double counting = 82495.99240488 -82099.41316661 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.15205859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82401573 eV energy without entropy = -846.83561157 energy(sigma->0) = -846.82788101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1167848E-02 (-0.2048489E-04) number of electron 559.9999742 magnetization augmentation part 41.6728634 magnetization Broyden mixing: rms(total) = 0.24740E-02 rms(broyden)= 0.24723E-02 rms(prec ) = 0.29701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7268 5.6525 2.8013 2.4548 1.3561 1.3561 0.9995 0.9995 1.2510 1.0566 1.0566 0.8687 0.8687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78181.13843206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93833104 PAW double counting = 82481.02754049 -82084.44907437 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5270.85407063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82518357 eV energy without entropy = -846.83677942 energy(sigma->0) = -846.82904886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2391 total energy-change (2. order) :-0.7693957E-03 (-0.2910783E-05) number of electron 559.9999742 magnetization augmentation part 41.6731292 magnetization Broyden mixing: rms(total) = 0.13295E-02 rms(broyden)= 0.13292E-02 rms(prec ) = 0.17207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8726 6.8907 3.2123 2.5563 2.4694 0.9721 0.9721 1.1900 1.1900 1.0445 1.0445 0.8896 0.9561 0.9561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78181.86271565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93464890 PAW double counting = 82469.12843925 -82072.55047756 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5270.12636987 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82595297 eV energy without entropy = -846.83754881 energy(sigma->0) = -846.82981825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.5856475E-03 (-0.4021997E-05) number of electron 559.9999742 magnetization augmentation part 41.6734678 magnetization Broyden mixing: rms(total) = 0.74202E-03 rms(broyden)= 0.74141E-03 rms(prec ) = 0.89254E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8664 7.1300 3.4502 2.6018 2.4853 1.2608 1.2608 0.9951 0.9951 1.0230 1.0230 0.8718 0.8718 1.0802 1.0802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78182.62598829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93221926 PAW double counting = 82463.31523963 -82066.73818263 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.36034855 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82653862 eV energy without entropy = -846.83813446 energy(sigma->0) = -846.83040390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.1092441E-03 (-0.3167459E-05) number of electron 559.9999742 magnetization augmentation part 41.6731665 magnetization Broyden mixing: rms(total) = 0.66283E-03 rms(broyden)= 0.66172E-03 rms(prec ) = 0.73743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8269 7.3741 3.5976 2.7948 2.4793 1.2983 1.2983 0.9903 0.9903 1.1166 1.1166 0.9177 0.9177 0.9698 0.8119 0.7311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78182.76768350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93505318 PAW double counting = 82464.77846001 -82068.20146602 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.22153350 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82664786 eV energy without entropy = -846.83824371 energy(sigma->0) = -846.83051314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3922388E-04 (-0.3537053E-06) number of electron 559.9999742 magnetization augmentation part 41.6733095 magnetization Broyden mixing: rms(total) = 0.60100E-03 rms(broyden)= 0.60095E-03 rms(prec ) = 0.64678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8356 7.4726 3.7939 2.8134 2.4625 1.6725 1.2575 1.2575 1.0599 1.0599 0.8656 0.8856 0.8856 0.9693 0.9693 0.9724 0.9724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78182.81329567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93491853 PAW double counting = 82464.18881263 -82067.61071500 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.17692954 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82668709 eV energy without entropy = -846.83828293 energy(sigma->0) = -846.83055237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2076975E-04 (-0.2136999E-06) number of electron 559.9999742 magnetization augmentation part 41.6733574 magnetization Broyden mixing: rms(total) = 0.28624E-03 rms(broyden)= 0.28614E-03 rms(prec ) = 0.31756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9146 7.9235 4.7399 2.9402 2.4944 2.2099 1.2701 1.2701 0.9972 0.9972 1.0320 1.0320 1.0086 1.0086 0.8597 0.8597 0.9524 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78182.84757669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93536825 PAW double counting = 82466.31287716 -82069.73418092 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.14371761 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82670786 eV energy without entropy = -846.83830370 energy(sigma->0) = -846.83057314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.7426570E-05 (-0.1663767E-06) number of electron 559.9999742 magnetization augmentation part 41.6733574 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46249.92175512 -Hartree energ DENC = -78182.89524840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93593694 PAW double counting = 82466.84510232 -82070.26614724 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.09688085 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82671528 eV energy without entropy = -846.83831113 energy(sigma->0) = -846.83058056 -------------------------------------------------------------------------------------------------------- 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 -90.3074 2 -90.2952 3 -90.2075 4 -89.9522 5 -90.0469 6 -90.2169 7 -90.3885 8 -90.1658 9 -90.2335 10 -90.1340 11 -89.9280 12 -90.4316 13 -90.2055 14 -90.3284 15 -90.4491 16 -90.2772 17 -91.1894 18 -89.9662 19 -90.3852 20 -90.1885 21 -90.4674 22 -90.2304 23 -90.1642 24 -90.6595 25 -89.9488 26 -90.5793 27 -90.1838 28 -91.1957 29 -90.7809 30 -90.6465 31 -90.5059 32 -75.4450 33 -76.3347 34 -76.1471 35 -75.9793 36 -76.4545 37 -76.1068 38 -76.1376 39 -75.8765 40 -76.0583 41 -76.2324 42 -76.0667 43 -75.6784 44 -76.1904 45 -76.2869 46 -76.1945 47 -76.7451 48 -75.4690 49 -75.9673 50 -76.0972 51 -76.1634 52 -76.4273 53 -76.1744 54 -76.1556 55 -76.1813 56 -76.0481 57 -76.3222 58 -76.0489 59 -76.3484 60 -76.1083 61 -76.0610 62 -76.5303 63 -75.4754 64 -76.5064 65 -76.1299 66 -76.9289 67 -76.5073 68 -76.4189 69 -76.1111 70 -76.6037 71 -76.0693 72 -76.3593 73 -76.0533 74 -76.5314 75 -76.2675 76 -76.7729 77 -76.2841 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.029571 0.115385 0.061896 3.62532 1.19678 7.19420 -0.075518 -0.051550 -0.074598 2.91778 0.85031 14.23520 -0.010199 -0.013441 0.022149 0.96230 3.86229 3.50492 -0.005659 -0.034508 -0.020529 0.89405 3.71081 10.83523 -0.011428 0.516595 -0.544148 3.40850 3.60253 5.35461 -0.014757 0.020629 -0.077796 3.35036 3.36428 12.56266 -0.045039 -0.022628 0.082998 1.23929 6.13935 8.94711 -0.104076 -0.190214 0.234976 3.68274 6.07182 7.18273 -0.028987 -0.002011 0.044871 3.28895 5.75215 14.49165 0.102818 -0.116565 0.070263 1.08982 8.71998 3.43246 -0.001258 -0.011967 -0.034333 0.84398 8.52481 10.85858 0.412017 -0.332020 -0.055395 3.48793 8.48349 5.35145 -0.014850 -0.034539 -0.082465 3.36458 8.15402 12.63258 0.011785 0.073919 0.049217 6.07189 1.67656 9.05853 0.023490 -0.035543 -0.216087 8.45604 0.95268 7.21879 0.071750 -0.031233 -0.109047 7.91999 1.20881 14.46412 0.018418 -0.001059 0.005739 5.79779 3.58460 3.47826 0.035000 -0.017366 -0.012582 5.83046 4.12716 10.79817 -0.245558 0.870423 -0.186504 8.23616 3.37556 5.37470 0.018619 0.060799 -0.082397 8.16328 3.46131 12.55986 -0.002892 -0.013204 0.052075 6.14379 6.60354 9.02142 -0.062781 -0.088737 0.116226 8.51838 5.88055 7.14556 0.063015 0.023468 0.031574 8.01360 6.38812 15.21752 -0.187969 -0.109754 -0.095238 5.86898 8.46188 3.45629 0.038033 -0.002356 0.007833 5.73321 9.00119 10.85066 0.365471 -0.676276 0.584870 8.33456 8.27454 5.30321 0.004678 0.001233 -0.106147 8.19382 8.35700 12.75924 0.037902 0.091152 -0.027128 9.42074 3.77891 15.25090 -0.004367 -0.056881 -0.025721 5.26291 2.10068 15.18671 -0.034792 0.047234 -0.027115 5.61251 4.98667 16.26629 -0.265042 0.098202 -0.412989 0.68013 0.15666 2.41968 -0.010430 -0.016846 0.016286 0.77674 0.28839 10.27115 -0.084321 -0.044118 0.037716 2.92021 2.35439 6.28671 0.005333 0.005759 0.035859 2.90134 1.80635 12.90639 -0.018318 -0.010294 -0.010726 1.48725 2.62644 2.51923 0.005828 0.037595 0.009905 1.50449 2.70336 9.72062 -0.034075 -0.181916 -0.091906 4.05737 4.77897 6.27447 0.024024 -0.075040 -0.011094 3.47928 4.23826 13.94386 0.052343 0.060377 -0.035061 4.51547 3.01862 4.31122 0.031379 -0.022591 0.009848 4.35234 3.66185 11.25916 -0.433007 -0.652790 1.140943 2.15280 4.25210 4.55288 -0.039538 0.019781 0.017748 1.92172 3.96711 12.02974 -0.021450 0.037863 -0.052604 2.58763 0.69299 8.34567 0.020952 -0.006601 -0.013261 1.44240 0.68440 14.90486 -0.032251 0.007524 0.014234 0.11914 1.41836 7.87318 -0.033023 0.020068 -0.016257 8.72035 2.26839 15.44444 0.036967 0.037959 -0.011642 0.47749 5.07869 2.56876 -0.005511 -0.014542 0.024009 0.67346 5.14452 10.10211 -0.281408 0.159853 -0.461980 2.98699 7.24018 6.28258 -0.013344 0.051425 -0.011247 3.75572 6.70407 13.24131 0.008585 -0.033688 -0.033355 1.59822 7.43957 2.49717 0.003614 0.000618 0.018539 1.38621 7.59228 9.65365 -0.055197 0.122233 -0.040863 4.09230 9.67716 6.28416 0.020243 -0.025911 0.023177 3.64214 9.19520 13.85165 -0.004780 0.004159 -0.050266 4.62673 7.89546 4.34654 0.014482 0.004285 0.027879 4.26854 8.48829 11.32903 0.214244 -0.000522 -0.126339 2.25809 9.11915 4.50065 -0.018944 0.026531 0.028690 1.81124 8.36300 12.16727 0.040095 0.022713 0.025705 2.68258 5.63446 8.39551 0.066804 0.019369 -0.073492 0.26254 6.26723 7.65904 -0.018134 0.058594 -0.085794 9.01597 5.23967 15.93617 -0.006854 -0.008798 -0.019588 5.41966 9.63397 2.44706 0.010854 -0.014950 0.009044 5.59094 0.79048 10.34187 0.079798 -0.060028 0.260102 7.94797 1.90773 6.00750 -0.025999 0.022740 0.041678 7.64077 1.98433 13.04707 0.005144 0.004458 -0.026243 6.32127 2.31611 2.53522 -0.016796 0.021264 0.007838 6.40232 3.17232 9.60885 0.082701 -0.060548 0.196166 8.54868 4.34355 6.64167 -0.014233 -0.091467 -0.036055 9.00611 4.18969 13.72402 0.041706 0.000165 0.052605 9.48451 3.21744 4.35364 0.051457 -0.033534 -0.000087 9.20524 3.18990 11.41077 1.072243 -0.328756 -1.730866 6.96219 3.95791 4.55639 -0.042196 0.012308 0.013210 6.86744 4.25602 12.05072 -0.008335 0.009760 -0.006041 7.37668 0.95853 8.42851 -0.090232 0.025236 0.083818 6.49082 0.97328 15.25013 0.005205 -0.039143 -0.037658 4.93530 1.82047 7.91530 0.075242 0.014267 0.089724 3.79880 1.46849 15.48337 0.051336 0.004146 0.031005 5.38295 4.77343 2.47535 -0.004891 -0.002686 -0.007080 5.71103 5.65066 10.26152 -0.203150 0.067848 -0.349464 8.03299 6.78748 5.88898 -0.033568 0.042105 0.000196 8.22910 7.01902 13.70409 0.083809 -0.035481 0.018990 6.36138 7.17899 2.51733 0.011701 0.019410 0.011157 6.30128 8.10329 9.62575 -0.007298 0.130935 -0.045784 8.65088 9.21306 6.59520 0.010371 -0.023470 0.020445 8.62661 9.55345 13.91901 -0.023601 0.023507 -0.042485 9.58184 8.14126 4.28272 0.061828 -0.025771 0.014325 9.10970 8.08260 11.38462 -0.657616 0.540876 1.560028 7.06457 8.87128 4.48811 -0.057024 0.041686 -0.003441 6.74201 8.83377 12.16467 0.023546 0.013101 0.025782 7.54638 6.06967 8.42733 -0.024469 -0.007280 -0.004601 6.60305 5.57141 15.09643 0.167994 -0.002003 -0.097665 5.05150 6.64868 7.82851 0.008121 0.023367 -0.045890 4.20438 5.75837 15.87203 0.203270 -0.077839 0.147366 5.51333 3.35133 16.17937 0.093739 0.073661 -0.032614 5.23265 2.55785 13.59659 0.012210 -0.034370 -0.004451 8.07089 7.55710 16.36531 -0.040318 -0.036292 -0.063881 1.20291 3.56806 15.75441 -0.018421 -0.030768 -0.001934 1.81097 6.32590 14.86549 -0.108882 -0.017970 0.070911 6.28121 5.32014 17.73276 -0.050308 0.046077 -0.090577 3.90875 6.00307 18.56303 -0.469156 0.245478 0.355188 0.98784 1.10046 2.51593 0.003512 -0.014108 -0.012661 1.92887 2.91052 1.70251 0.007648 -0.014482 -0.005358 0.91756 5.97300 2.56970 0.009714 0.007896 -0.010701 2.02938 7.68826 1.66312 0.000345 -0.016996 0.006470 5.75480 0.82636 2.53414 0.003896 -0.012593 -0.027059 6.69750 2.58163 1.68004 0.000109 -0.010438 0.002526 5.75744 5.69562 2.54052 0.012972 0.014798 -0.010701 6.75099 7.43171 1.66419 0.004891 -0.020783 0.006307 5.98290 2.19321 13.07673 0.032184 -0.000423 -0.063452 0.74966 0.12682 14.49771 0.027811 0.006267 -0.009374 7.51970 8.35225 16.27342 0.014529 -0.064376 -0.049407 1.46726 2.62672 15.80275 0.041405 -0.004062 0.009877 1.33662 5.94125 15.62457 0.069663 0.020023 0.055095 7.25479 5.27443 17.72359 0.040832 0.096757 0.090699 4.85402 6.16144 18.74196 -0.069361 -0.057281 -0.019205 3.74491 6.43623 17.70257 -0.007638 -0.070479 0.194653 ----------------------------------------------------------------------------------- total drift: 0.049218 0.081873 -0.003076 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8267152821 eV energy without entropy= -846.8383111260 energy(sigma->0) = -846.83058056 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.502 2.119 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 0.924 0.471 1.999 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.970 0.494 2.086 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.114 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 2.120 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.047 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 1.031 0.556 2.223 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.942 0.465 2.027 25 0.629 0.983 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 0.901 0.440 1.943 29 0.624 0.958 0.474 2.056 30 0.627 0.975 0.492 2.095 31 0.622 0.955 0.477 2.054 32 1.239 2.973 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 2.978 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 1.236 3.000 0.006 4.241 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 1.238 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 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 1.235 2.989 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.947 0.006 4.195 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 2.995 0.007 4.243 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 4.241 75 1.232 3.005 0.005 4.242 76 1.240 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.243 2.970 0.008 4.221 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 2.978 0.005 4.212 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.948 0.005 4.186 87 1.229 3.009 0.004 4.242 88 1.239 2.960 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.980 0.007 4.228 93 1.231 3.007 0.005 4.242 94 1.236 2.971 0.006 4.213 95 1.233 2.991 0.005 4.228 96 1.244 2.985 0.010 4.240 97 1.243 2.955 0.011 4.208 98 1.245 2.959 0.011 4.215 99 1.243 2.964 0.010 4.217 100 1.245 2.957 0.011 4.212 101 1.250 2.940 0.015 4.205 102 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 0.153 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 0.147 0.006 0.000 0.154 111 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 0.155 0.006 0.000 0.161 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.13 239.30 16.11 363.54 total amount of memory used by VASP MPI-rank0 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. 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): 1043.001 User time (sec): 854.922 System time (sec): 188.079 Elapsed time (sec): 1043.284 Maximum memory used (kb): 946724. Average memory used (kb): N/A Minor page faults: 302861 Major page faults: 0 Voluntary context switches: 22317