vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 22:18:01 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 0.300 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 1.59 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 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.66 41 1.68 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 0.336 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 0.346 0.837 0.539- 51 1.62 57 1.62 55 1.62 59 1.64 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 1.58 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 0.821 0.656 0.650- 92 1.62 97 1.64 82 1.66 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- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.540 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.574 0.510 0.695- 95 1.64 92 1.64 94 1.65 100 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 0.299 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 0.436 0.595- 10 1.62 7 1.63 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.68 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.071 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 1.67 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 0.386 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 1.62 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 1.64 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 0.926 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 0.203 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 1.58 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 0.667 0.099 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.391 0.149 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 0.843 0.720 0.585- 28 1.65 24 1.66 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 1.68 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 0.677 0.573 0.646- 24 1.62 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.589 0.678- 31 1.65 10 1.66 95 0.564 0.343 0.691- 30 1.61 31 1.64 96 0.538 0.264 0.581- 110 0.99 30 1.65 97 0.829 0.777 0.699- 112 0.97 24 1.64 98 0.123 0.366 0.672- 113 0.98 29 1.62 99 0.184 0.650 0.634- 114 0.98 10 1.63 100 0.644 0.537 0.758- 115 0.98 31 1.65 101 0.403 0.623 0.791- 117 0.97 116 0.97 102 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 0.615 0.225 0.559- 96 0.99 111 0.078 0.013 0.619- 45 0.98 112 0.771 0.857 0.695- 97 0.97 113 0.150 0.270 0.675- 98 0.98 114 0.133 0.610 0.665- 99 0.98 115 0.745 0.539 0.758- 100 0.98 116 0.501 0.630 0.799- 101 0.97 117 0.398 0.659 0.752- 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) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.299848940 0.086994180 0.607897240 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343346370 0.345147960 0.536330040 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.336236900 0.590373730 0.618705760 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345652290 0.836808200 0.539354940 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813026300 0.123849920 0.617348430 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837526060 0.354644010 0.536153060 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820734870 0.655723540 0.650120360 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840883200 0.857689440 0.544746000 0.966316840 0.387560500 0.650940350 0.540357970 0.215385100 0.648495740 0.573885360 0.510248290 0.695231200 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.298790610 0.184858810 0.551009590 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356511960 0.435981980 0.594687400 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196966770 0.406917210 0.513391050 0.265553040 0.071117070 0.356231120 0.148263470 0.070692880 0.636318890 0.012226590 0.145558030 0.336063180 0.895268700 0.232660380 0.658982370 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385890380 0.688329610 0.565498870 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374337640 0.943918950 0.591060430 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186263520 0.858167830 0.519367050 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925679820 0.538200390 0.679856330 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784401810 0.202534400 0.556566430 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.923516290 0.429560290 0.585927740 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704765160 0.436736780 0.514428070 0.757023620 0.098367930 0.359767150 0.666669960 0.099362750 0.651084910 0.506479600 0.186823210 0.337860890 0.390739780 0.149119080 0.661272320 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.843400770 0.719954170 0.585367640 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884691330 0.980130550 0.594163590 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.692015620 0.906770080 0.519319740 0.774439330 0.622893030 0.359716800 0.676604250 0.573063630 0.646485540 0.518404930 0.682313640 0.334156250 0.430413750 0.588996340 0.677913020 0.564266680 0.343024850 0.691078430 0.538471900 0.264131460 0.580834520 0.829407470 0.777050720 0.698508200 0.122815220 0.366089010 0.672460240 0.184083720 0.649725150 0.633683020 0.644480930 0.536733140 0.758405270 0.402949730 0.622705350 0.790748490 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 0.614818510 0.225020350 0.558524310 0.077593610 0.013244170 0.618888340 0.770715480 0.857359370 0.694999240 0.149576620 0.269500040 0.674530530 0.133018440 0.609854240 0.665462930 0.744926190 0.539189980 0.758354050 0.500832550 0.630099500 0.798628870 0.397769720 0.658642880 0.752366660 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 0.29984894 0.08699418 0.60789724 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34334637 0.34514796 0.53633004 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33623690 0.59037373 0.61870576 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34565229 0.83680820 0.53935494 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81302630 0.12384992 0.61734843 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83752606 0.35464401 0.53615306 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82073487 0.65572354 0.65012036 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84088320 0.85768944 0.54474600 0.96631684 0.38756050 0.65094035 0.54035797 0.21538510 0.64849574 0.57388536 0.51024829 0.69523120 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29879061 0.18485881 0.55100959 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35651196 0.43598198 0.59468740 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19696677 0.40691721 0.51339105 0.26555304 0.07111707 0.35623112 0.14826347 0.07069288 0.63631889 0.01222659 0.14555803 0.33606318 0.89526870 0.23266038 0.65898237 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38589038 0.68832961 0.56549887 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37433764 0.94391895 0.59106043 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18626352 0.85816783 0.51936705 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92567982 0.53820039 0.67985633 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78440181 0.20253440 0.55656643 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92351629 0.42956029 0.58592774 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70476516 0.43673678 0.51442807 0.75702362 0.09836793 0.35976715 0.66666996 0.09936275 0.65108491 0.50647960 0.18682321 0.33786089 0.39073978 0.14911908 0.66127232 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84340077 0.71995417 0.58536764 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88469133 0.98013055 0.59416359 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69201562 0.90677008 0.51931974 0.77443933 0.62289303 0.35971680 0.67660425 0.57306363 0.64648554 0.51840493 0.68231364 0.33415625 0.43041375 0.58899634 0.67791302 0.56426668 0.34302485 0.69107843 0.53847190 0.26413146 0.58083452 0.82940747 0.77705072 0.69850820 0.12281522 0.36608901 0.67246024 0.18408372 0.64972515 0.63368302 0.64448093 0.53673314 0.75840527 0.40294973 0.62270535 0.79074849 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 0.61481851 0.22502035 0.55852431 0.07759361 0.01324417 0.61888834 0.77071548 0.85735937 0.69499924 0.14957662 0.26950004 0.67453053 0.13301844 0.60985424 0.66546293 0.74492619 0.53918998 0.75835405 0.50083255 0.63009950 0.79862887 0.39776972 0.65864288 0.75236666 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.92182402 0.84769913 14.24162201 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34567690 3.36323217 12.56496855 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.27639995 5.75279054 14.49484056 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36814652 8.15412688 12.63583494 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92238844 1.20683325 14.46304147 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16112194 3.45576472 12.56082232 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99750321 6.38958001 15.23081176 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19383498 8.35760036 12.76213497 9.41610051 3.77651353 15.25002222 5.26542097 2.09878134 15.19275068 5.59212259 4.97202262 16.28765408 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.91151132 1.80132340 12.90887635 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47396662 4.24834793 13.93214611 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91930724 3.96513151 12.02756123 2.58763380 0.69298749 8.34566869 1.44472670 0.68885404 14.90747533 0.11913981 1.41836402 7.87318064 8.72378470 2.26711719 15.43842809 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76023935 6.70730399 13.24832657 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64766575 9.19784830 13.84717461 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81501134 8.36226195 12.16756505 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.02012038 5.24439682 15.92745655 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64346225 1.97356000 13.03906022 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.99903825 4.18577293 13.72692760 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86745724 4.25570294 12.05185621 7.37668040 0.95852859 8.42850966 6.49624542 0.96822243 15.25340892 4.93529930 1.82046514 7.91529682 3.80749345 1.45306403 15.49207631 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.21836699 7.01546382 13.71380575 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62071542 9.55070572 13.91987445 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74322165 8.83585783 12.16645669 7.54638465 6.06966901 8.42733008 6.59304833 5.58411539 15.14565636 5.05150353 6.64868245 7.82850569 4.19408931 5.73936882 15.88192930 5.49839510 3.34254391 16.19036431 5.24704250 2.57378147 13.60760527 8.08201180 7.57183087 16.36442659 1.19675080 3.56728846 15.75418332 1.79377067 6.33112977 14.84572301 6.28002842 5.23009947 17.76767598 3.92647111 6.06784020 18.52540258 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 5.99098830 2.19267030 13.08492881 0.75609697 0.12905543 14.49911799 7.51009827 8.35438406 16.28221979 1.45752245 2.62609463 15.80268541 1.29617425 5.94261487 15.59025258 7.25879917 5.25403971 17.76647601 4.88027263 6.13989116 18.71002161 3.87599544 6.41802699 17.62620535 -------------------------------------------------------------------------------------------------------- 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) : 0.4237535E+04 (-0.2386720E+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 = 46188.56024574 -Hartree energ DENC = -76292.09040454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17721877 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00675713 eigenvalues EBANDS = -1932.16541874 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.53480051 eV energy without entropy = 4237.54155765 energy(sigma->0) = 4237.53705289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4666510E+04 (-0.4569730E+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 = 46188.56024574 -Hartree energ DENC = -76292.09040454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17721877 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02208642 eigenvalues EBANDS = -6598.70444245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.97537965 eV energy without entropy = -428.99746607 energy(sigma->0) = -428.98274179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139341E+03 (-0.5117055E+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 = 46188.56024574 -Hartree energ DENC = -76292.09040454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17721877 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01328664 eigenvalues EBANDS = -7112.62973326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.90947023 eV energy without entropy = -942.92275687 energy(sigma->0) = -942.91389911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1230060E+02 (-0.1225485E+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 = 46188.56024574 -Hartree energ DENC = -76292.09040454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17721877 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01321883 eigenvalues EBANDS = -7124.93026952 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21007430 eV energy without entropy = -955.22329314 energy(sigma->0) = -955.21448058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4052190E+00 (-0.4046880E+00) number of electron 559.9999842 magnetization augmentation part 51.8890618 magnetization Broyden mixing: rms(total) = 0.81252E+01 rms(broyden)= 0.81195E+01 rms(prec ) = 0.84367E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -76292.09040454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.17721877 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01316092 eigenvalues EBANDS = -7125.33543061 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.61529331 eV energy without entropy = -955.62845422 energy(sigma->0) = -955.61968028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080604E+03 (-0.4704293E+02) number of electron 559.9999871 magnetization augmentation part 42.2500169 magnetization Broyden mixing: rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01 rms(prec ) = 0.37968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -77596.71627040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.08954776 PAW double counting = 45913.14002101 -45516.50406529 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5772.85308904 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.55484335 eV energy without entropy = -847.56643922 energy(sigma->0) = -847.55870864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4601502E+00 (-0.1444837E+01) number of electron 559.9999873 magnetization augmentation part 41.5684541 magnetization Broyden mixing: rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01 rms(prec ) = 0.14885E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.2781 1.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -77805.51291722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.25236862 PAW double counting = 65589.29752707 -65192.33626463 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5575.08441953 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09469311 eV energy without entropy = -847.10628894 energy(sigma->0) = -847.09855839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3325317E+00 (-0.9649783E-01) number of electron 559.9999872 magnetization augmentation part 41.7810300 magnetization Broyden mixing: rms(total) = 0.59419E+00 rms(broyden)= 0.59417E+00 rms(prec ) = 0.61147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 1.0862 1.0862 2.5009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -77902.67290494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.19983934 PAW double counting = 75598.52747246 -75201.62451929 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5481.48106150 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.76216137 eV energy without entropy = -846.77375720 energy(sigma->0) = -846.76602665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4859565E-01 (-0.4074257E-01) number of electron 559.9999873 magnetization augmentation part 41.7062338 magnetization Broyden mixing: rms(total) = 0.85345E-01 rms(broyden)= 0.85299E-01 rms(prec ) = 0.96060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 2.5205 1.0377 1.0377 1.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78027.83002197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11580327 PAW double counting = 83453.63037271 -83057.29568062 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.62305169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71356572 eV energy without entropy = -846.72516156 energy(sigma->0) = -846.71743100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5245100E-02 (-0.7357634E-02) number of electron 559.9999873 magnetization augmentation part 41.6627200 magnetization Broyden mixing: rms(total) = 0.59428E-01 rms(broyden)= 0.59398E-01 rms(prec ) = 0.67726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.5544 1.6577 1.0265 1.0265 0.6449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78051.51314500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66787078 PAW double counting = 83018.38241517 -82622.01114379 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5338.53382055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71881082 eV energy without entropy = -846.73040666 energy(sigma->0) = -846.72267610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.7906736E-03 (-0.6651243E-03) number of electron 559.9999873 magnetization augmentation part 41.6765709 magnetization Broyden mixing: rms(total) = 0.34045E-01 rms(broyden)= 0.34041E-01 rms(prec ) = 0.42974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 2.5039 2.2288 1.0340 1.0340 1.0115 1.0115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78062.35148509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77114673 PAW double counting = 82813.48608049 -82417.03414547 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5327.87862938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71802015 eV energy without entropy = -846.72961598 energy(sigma->0) = -846.72188542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3675250E-03 (-0.7128018E-03) number of electron 559.9999873 magnetization augmentation part 41.6766911 magnetization Broyden mixing: rms(total) = 0.11912E-01 rms(broyden)= 0.11899E-01 rms(prec ) = 0.21138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 2.9312 2.5230 1.1441 1.1441 0.9016 0.9179 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78079.96643776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91551755 PAW double counting = 82489.51857296 -82093.00108888 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5310.47396412 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71838767 eV energy without entropy = -846.72998351 energy(sigma->0) = -846.72225295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2851261E-02 (-0.4410000E-03) number of electron 559.9999873 magnetization augmentation part 41.6821053 magnetization Broyden mixing: rms(total) = 0.13680E-01 rms(broyden)= 0.13674E-01 rms(prec ) = 0.17895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 3.1199 2.5438 1.1446 1.1446 1.1414 1.1414 0.8888 0.8888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78093.07250791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98652413 PAW double counting = 82386.68472062 -81990.11686507 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5297.49212327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72123893 eV energy without entropy = -846.73283477 energy(sigma->0) = -846.72510421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3934152E-02 (-0.3112974E-03) number of electron 559.9999873 magnetization augmentation part 41.6816781 magnetization Broyden mixing: rms(total) = 0.96760E-02 rms(broyden)= 0.96672E-02 rms(prec ) = 0.12558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 3.4566 2.4584 2.1086 1.1278 1.1278 1.0333 0.9118 1.0071 1.0071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78100.86181474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01423121 PAW double counting = 82434.02431018 -82037.45436271 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5289.73654960 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72517308 eV energy without entropy = -846.73676892 energy(sigma->0) = -846.72903836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4547556E-02 (-0.1142384E-03) number of electron 559.9999873 magnetization augmentation part 41.6796567 magnetization Broyden mixing: rms(total) = 0.35105E-02 rms(broyden)= 0.35046E-02 rms(prec ) = 0.55306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7016 4.7561 2.7501 2.4894 1.0778 1.0778 1.0764 1.0764 0.9102 0.9102 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78109.42324664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05010378 PAW double counting = 82529.67955284 -82133.11670503 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5281.20843817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72972064 eV energy without entropy = -846.74131648 energy(sigma->0) = -846.73358592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2351062E-02 (-0.4449392E-04) number of electron 559.9999873 magnetization augmentation part 41.6782708 magnetization Broyden mixing: rms(total) = 0.36733E-02 rms(broyden)= 0.36719E-02 rms(prec ) = 0.44013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7228 5.3474 2.8198 2.4807 1.0303 1.0303 1.2364 1.0385 1.0385 1.0929 0.8989 0.9369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78114.10923630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05683284 PAW double counting = 82550.88843907 -82154.32994611 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.52717378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73207170 eV energy without entropy = -846.74366754 energy(sigma->0) = -846.73593698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1196852E-02 (-0.2188821E-04) number of electron 559.9999873 magnetization augmentation part 41.6783088 magnetization Broyden mixing: rms(total) = 0.24998E-02 rms(broyden)= 0.24979E-02 rms(prec ) = 0.29778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7199 5.6603 2.8127 2.4520 1.3974 1.0041 1.0041 1.2435 1.2435 1.0516 1.0516 0.8592 0.8592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78115.48402817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05228422 PAW double counting = 82535.95630401 -82139.39895544 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.14788575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73326855 eV energy without entropy = -846.74486439 energy(sigma->0) = -846.73713383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.7075513E-03 (-0.2919540E-05) number of electron 559.9999873 magnetization augmentation part 41.6785862 magnetization Broyden mixing: rms(total) = 0.14070E-02 rms(broyden)= 0.14068E-02 rms(prec ) = 0.17848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8666 6.8344 3.1752 2.5712 2.4626 0.9756 0.9756 1.1925 1.1925 1.0466 1.0466 0.8963 0.9481 0.9481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78116.15133426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04874923 PAW double counting = 82524.07107784 -82127.51403926 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.47744223 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73397610 eV energy without entropy = -846.74557194 energy(sigma->0) = -846.73784138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5787926E-03 (-0.4247213E-05) number of electron 559.9999873 magnetization augmentation part 41.6789532 magnetization Broyden mixing: rms(total) = 0.71460E-03 rms(broyden)= 0.71384E-03 rms(prec ) = 0.86805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8604 7.1544 3.4588 2.6084 2.4874 0.9951 0.9951 1.2049 1.2049 1.0168 1.0168 0.8668 0.8668 1.0844 1.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78116.90315862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04645455 PAW double counting = 82518.57277108 -82122.01653442 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.72310005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73455490 eV energy without entropy = -846.74615074 energy(sigma->0) = -846.73842018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.1045599E-03 (-0.3121454E-05) number of electron 559.9999873 magnetization augmentation part 41.6786612 magnetization Broyden mixing: rms(total) = 0.67997E-03 rms(broyden)= 0.67891E-03 rms(prec ) = 0.75612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8289 7.4129 3.6366 2.7972 2.4800 1.2715 1.2715 0.9876 0.9876 1.2172 0.9252 0.9252 1.0112 1.0112 0.8406 0.6575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78117.05187065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04894530 PAW double counting = 82519.81801803 -82123.26198287 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.57678184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73465946 eV energy without entropy = -846.74625530 energy(sigma->0) = -846.73852474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4316973E-04 (-0.3517893E-06) number of electron 559.9999873 magnetization augmentation part 41.6787789 magnetization Broyden mixing: rms(total) = 0.60672E-03 rms(broyden)= 0.60668E-03 rms(prec ) = 0.65269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8475 7.5416 3.8730 2.8375 2.4610 1.8508 0.9768 0.9768 1.2044 1.2044 0.9567 0.9567 1.0596 1.0596 0.8633 0.8695 0.8695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78117.10416984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04914916 PAW double counting = 82519.39620563 -82122.83904911 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.52585104 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73470263 eV energy without entropy = -846.74629847 energy(sigma->0) = -846.73856791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2167486E-04 (-0.2376614E-06) number of electron 559.9999873 magnetization augmentation part 41.6788303 magnetization Broyden mixing: rms(total) = 0.28025E-03 rms(broyden)= 0.28014E-03 rms(prec ) = 0.30999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9038 7.7973 4.6983 2.9331 2.5072 2.2594 0.9918 0.9918 1.2206 1.2206 1.0388 1.0388 1.0329 1.0329 0.8462 0.8462 0.9541 0.9541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78117.14188636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04964113 PAW double counting = 82521.79644386 -82125.23858831 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.48934720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73472430 eV energy without entropy = -846.74632014 energy(sigma->0) = -846.73858958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.6865856E-05 (-0.1770044E-06) number of electron 559.9999873 magnetization augmentation part 41.6788303 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46188.56024574 -Hartree energ DENC = -78117.18271538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05022331 PAW double counting = 82522.27211536 -82125.71408911 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.44927792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73473117 eV energy without entropy = -846.74632701 energy(sigma->0) = -846.73859645 -------------------------------------------------------------------------------------------------------- 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 -90.3071 2 -90.2924 3 -90.2414 4 -89.9485 5 -90.0440 6 -90.2136 7 -90.4146 8 -90.1644 9 -90.2309 10 -90.2284 11 -89.9239 12 -90.4374 13 -90.2021 14 -90.3245 15 -90.4455 16 -90.2745 17 -91.1996 18 -89.9624 19 -90.3801 20 -90.1852 21 -90.4753 22 -90.2284 23 -90.1616 24 -90.6491 25 -89.9445 26 -90.5763 27 -90.1805 28 -91.2037 29 -90.7874 30 -90.6574 31 -90.5896 32 -75.4405 33 -76.3379 34 -76.1440 35 -76.0216 36 -76.4507 37 -76.1059 38 -76.1346 39 -75.9348 40 -76.0548 41 -76.2143 42 -76.0633 43 -75.7119 44 -76.1885 45 -76.3388 46 -76.1928 47 -76.7922 48 -75.4651 49 -75.9666 50 -76.0942 51 -76.1771 52 -76.4229 53 -76.1736 54 -76.1524 55 -76.2069 56 -76.0443 57 -76.3154 58 -76.0452 59 -76.3360 60 -76.1062 61 -76.0589 62 -76.5250 63 -75.4706 64 -76.5018 65 -76.1268 66 -76.9457 67 -76.5032 68 -76.4152 69 -76.1081 70 -76.6188 71 -76.0658 72 -76.3529 73 -76.0498 74 -76.5292 75 -76.2645 76 -76.7749 77 -76.2807 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.031402 0.118639 0.054854 3.62532 1.19678 7.19420 -0.073955 -0.051052 -0.075907 2.92182 0.84770 14.24162 0.032330 0.001261 -0.023028 0.96230 3.86229 3.50492 -0.005535 -0.034538 -0.021708 0.89405 3.71081 10.83523 -0.115883 0.495243 -0.646941 3.40850 3.60253 5.35461 -0.014505 0.020540 -0.079158 3.34568 3.36323 12.56497 0.044978 -0.030109 -0.154228 1.23929 6.13935 8.94711 -0.103828 -0.190245 0.231825 3.68274 6.07182 7.18273 -0.028625 -0.002038 0.043141 3.27640 5.75279 14.49484 0.122255 -0.023002 -0.009439 1.08982 8.71998 3.43246 -0.001031 -0.011873 -0.036294 0.84398 8.52481 10.85858 0.473278 -0.344098 -0.004057 3.48793 8.48349 5.35145 -0.014596 -0.034350 -0.084299 3.36815 8.15413 12.63583 -0.034563 0.064683 -0.095487 6.07189 1.67656 9.05853 0.022029 -0.035281 -0.214002 8.45604 0.95268 7.21879 0.070178 -0.031392 -0.110533 7.92239 1.20683 14.46304 -0.063550 -0.034297 -0.024968 5.79779 3.58460 3.47826 0.035235 -0.017614 -0.013970 5.83046 4.12716 10.79817 -0.256229 0.858737 -0.163489 8.23616 3.37556 5.37470 0.018569 0.060878 -0.083873 8.16112 3.45576 12.56082 0.022873 0.013536 -0.052860 6.14379 6.60354 9.02142 -0.061846 -0.089200 0.114686 8.51838 5.88055 7.14556 0.062415 0.023214 0.029967 7.99750 6.38958 15.23081 0.234117 0.093243 -0.089289 5.86898 8.46188 3.45629 0.038069 -0.002105 0.005696 5.73321 9.00119 10.85066 0.392682 -0.675322 0.617143 8.33456 8.27454 5.30321 0.004681 0.001419 -0.108099 8.19383 8.35760 12.76213 -0.006866 -0.098760 0.017083 9.41610 3.77651 15.25002 0.012698 0.087870 0.008092 5.26542 2.09878 15.19275 0.014644 -0.151712 -0.099096 5.59212 4.97202 16.28765 0.202743 -0.047685 -0.189381 0.68013 0.15666 2.41968 -0.010307 -0.016783 0.016416 0.77674 0.28839 10.27115 -0.085141 -0.047305 0.044910 2.92021 2.35439 6.28671 0.005246 0.005556 0.035841 2.91151 1.80132 12.90888 -0.011631 0.073259 0.036303 1.48725 2.62644 2.51923 0.005950 0.037920 0.009628 1.50449 2.70336 9.72062 -0.033678 -0.185154 -0.094448 4.05737 4.77897 6.27447 0.024096 -0.074635 -0.011072 3.47397 4.24835 13.93215 0.076055 -0.000146 0.140476 4.51547 3.01862 4.31122 0.031221 -0.022509 0.009842 4.35234 3.66185 11.25916 -0.498689 -0.681860 1.221694 2.15280 4.25210 4.55288 -0.039246 0.019776 0.017620 1.91931 3.96513 12.02756 0.047336 0.014171 0.046960 2.58763 0.69299 8.34567 0.019355 -0.006791 -0.012159 1.44473 0.68885 14.90748 -0.009548 0.013031 0.027755 0.11914 1.41836 7.87318 -0.031780 0.019657 -0.015019 8.72378 2.26712 15.43843 -0.011321 -0.033037 0.042093 0.47749 5.07869 2.56876 -0.005411 -0.014797 0.023618 0.67346 5.14452 10.10211 -0.277811 0.159692 -0.460414 2.98699 7.24018 6.28258 -0.013265 0.051040 -0.011032 3.76024 6.70730 13.24833 0.005965 -0.101007 0.088202 1.59822 7.43957 2.49717 0.003605 0.000611 0.018608 1.38621 7.59228 9.65365 -0.058292 0.124032 -0.040218 4.09230 9.67716 6.28416 0.020176 -0.025709 0.023273 3.64767 9.19785 13.84717 -0.006589 0.027844 0.058586 4.62673 7.89546 4.34654 0.014242 0.004214 0.028186 4.26854 8.48829 11.32903 0.229382 -0.015737 -0.116063 2.25809 9.11915 4.50065 -0.018529 0.026492 0.028890 1.81501 8.36226 12.16757 -0.011823 0.028304 -0.007467 2.68258 5.63446 8.39551 0.066109 0.019572 -0.073025 0.26254 6.26723 7.65904 -0.017439 0.058588 -0.085300 9.02012 5.24440 15.92746 -0.050502 -0.012513 0.026619 5.41966 9.63397 2.44706 0.011081 -0.014992 0.009335 5.59094 0.79048 10.34187 0.079449 -0.060959 0.257709 7.94797 1.90773 6.00750 -0.025589 0.022564 0.041590 7.64346 1.97356 13.03906 -0.000372 0.039392 0.025273 6.32127 2.31611 2.53522 -0.016679 0.021670 0.007731 6.40232 3.17232 9.60885 0.086917 -0.058838 0.195602 8.54868 4.34355 6.64167 -0.013914 -0.091138 -0.036041 8.99904 4.18577 13.72693 0.006417 -0.004560 -0.051325 9.48451 3.21744 4.35364 0.051432 -0.033547 -0.000143 9.20524 3.18990 11.41077 1.047566 -0.317924 -1.692483 6.96219 3.95791 4.55639 -0.041780 0.012325 0.013312 6.86746 4.25570 12.05186 0.002708 -0.013004 -0.005051 7.37668 0.95853 8.42851 -0.089210 0.025006 0.082888 6.49625 0.96822 15.25341 -0.060793 0.058457 -0.044902 4.93530 1.82047 7.91530 0.075047 0.014192 0.088725 3.80749 1.45306 15.49208 0.020647 0.045412 -0.035452 5.38295 4.77343 2.47535 -0.004905 -0.002844 -0.007381 5.71103 5.65066 10.26152 -0.199194 0.067836 -0.346489 8.03299 6.78748 5.88898 -0.033327 0.041800 0.000447 8.21837 7.01546 13.71381 0.033533 0.055589 -0.079746 6.36138 7.17899 2.51733 0.011838 0.019369 0.011239 6.30128 8.10329 9.62575 -0.004514 0.131606 -0.042389 8.65088 9.21306 6.59520 0.010770 -0.023138 0.020668 8.62072 9.55071 13.91987 0.094997 0.002871 -0.021582 9.58184 8.14126 4.28272 0.061610 -0.025886 0.014536 9.10970 8.08260 11.38462 -0.676473 0.530428 1.631375 7.06457 8.87128 4.48811 -0.056450 0.041613 -0.003138 6.74322 8.83586 12.16646 -0.020842 0.007131 -0.029252 7.54638 6.06967 8.42733 -0.024433 -0.007013 -0.004823 6.59305 5.58412 15.14566 -0.062294 -0.111856 -0.249171 5.05150 6.64868 7.82851 0.008686 0.023477 -0.045490 4.19409 5.73937 15.88193 -0.054818 0.036324 -0.003608 5.49840 3.34254 16.19036 0.065583 0.024097 -0.059804 5.24704 2.57378 13.60761 0.031404 -0.093085 -0.001151 8.08201 7.57183 16.36443 -0.116148 -0.052481 -0.015740 1.19675 3.56729 15.75418 0.042436 0.002936 0.005099 1.79377 6.33113 14.84572 -0.011362 -0.086474 0.153996 6.28003 5.23010 17.76768 0.032101 0.220027 -0.112136 3.92647 6.06784 18.52540 -0.231149 0.155629 0.742867 0.98784 1.10046 2.51593 0.003600 -0.014385 -0.013302 1.92887 2.91052 1.70251 0.007759 -0.014670 -0.005758 0.91756 5.97300 2.56970 0.009940 0.008290 -0.011269 2.02938 7.68826 1.66312 0.000517 -0.016781 0.005607 5.75480 0.82636 2.53414 0.003967 -0.012827 -0.027736 6.69750 2.58163 1.68004 0.000227 -0.010595 0.001925 5.75744 5.69562 2.54052 0.013193 0.015173 -0.011303 6.75099 7.43171 1.66419 0.004889 -0.020631 0.005488 5.99099 2.19267 13.08493 -0.059803 0.038170 -0.015059 0.75610 0.12906 14.49912 -0.016318 -0.024979 -0.020357 7.51010 8.35438 16.28222 0.043502 -0.080807 -0.040237 1.45752 2.62609 15.80269 0.065119 -0.056554 0.016113 1.29617 5.94261 15.59025 0.102307 0.060317 0.024850 7.25880 5.25404 17.76648 -0.226149 0.076521 -0.015372 4.88027 6.13989 18.71002 0.015879 -0.125615 0.263853 3.87600 6.41803 17.62621 -0.410512 0.196995 -0.334227 ----------------------------------------------------------------------------------- total drift: 0.033857 0.079050 0.055500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.7347311676 eV energy without entropy= -846.7463270068 energy(sigma->0) = -846.73859645 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.120 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.965 0.490 2.076 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.112 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.516 2.124 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.030 0.555 2.221 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.947 0.470 2.036 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.079 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.937 29 0.625 0.961 0.478 2.064 30 0.628 0.976 0.493 2.098 31 0.621 0.958 0.481 2.061 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 1.237 2.976 0.006 4.219 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 3.005 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.962 0.006 4.204 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 2.987 0.006 4.228 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 2.991 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 3.000 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.990 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 2.947 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 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.232 2.996 0.005 4.233 74 1.237 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.953 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.244 2.969 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 1.229 2.974 0.005 4.208 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 1.233 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.959 0.006 4.204 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 1.240 2.989 0.007 4.236 93 1.231 3.007 0.005 4.242 94 1.236 2.974 0.006 4.215 95 1.233 2.995 0.005 4.233 96 1.245 2.982 0.010 4.237 97 1.243 2.954 0.011 4.207 98 1.246 2.960 0.011 4.217 99 1.243 2.961 0.010 4.215 100 1.243 2.955 0.010 4.209 101 1.252 2.945 0.016 4.212 102 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 0.146 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.155 114 0.150 0.006 0.000 0.156 115 0.149 0.006 0.000 0.155 116 0.156 0.006 0.000 0.162 117 0.159 0.006 0.000 0.165 -------------------------------------------------- tot 108.13 239.33 16.12 363.58 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): 1048.261 User time (sec): 861.550 System time (sec): 186.711 Elapsed time (sec): 1048.509 Maximum memory used (kb): 943696. Average memory used (kb): N/A Minor page faults: 289000 Major page faults: 0 Voluntary context switches: 21839