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 21:18:18 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 1.64 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 1.67 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 0.837 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 1.65 62 1.68 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 0.857 0.545- 90 1.64 82 1.64 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 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.574 0.510 0.696- 95 1.63 92 1.63 100 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 0.299 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 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.68 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 0.566- 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 1.68 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 0.202 0.557- 21 1.64 17 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 0.923 0.429 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 1.64 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 1.68 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 0.676 0.573 0.647- 24 1.62 31 1.63 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.589 0.678- 31 1.65 10 1.67 95 0.564 0.343 0.691- 30 1.61 31 1.63 96 0.539 0.264 0.581- 110 0.99 30 1.65 97 0.830 0.777 0.698- 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 0.645 0.535 0.758- 115 0.98 31 1.65 101 0.403 0.624 0.790- 117 0.96 116 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 0.615 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 0.269 0.675- 98 0.98 114 0.132 0.610 0.665- 99 0.98 115 0.745 0.539 0.759- 100 0.98 116 0.501 0.629 0.798- 101 0.98 117 0.400 0.658 0.752- 101 0.96 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 0.299965410 0.087019910 0.607978670 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343261630 0.345114930 0.536277670 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335993230 0.590426830 0.618693940 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345613410 0.836848800 0.539357600 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812884560 0.123793690 0.617330180 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837451740 0.354501980 0.536124460 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820523730 0.655814840 0.650177750 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840806570 0.857440230 0.544782900 0.966183080 0.387705720 0.650970240 0.540464700 0.215502880 0.648601800 0.574051310 0.509970320 0.695533190 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.298996710 0.184817470 0.551062730 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356514300 0.436116100 0.594655090 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196941270 0.406908600 0.513384970 0.265553040 0.071117070 0.356231120 0.148291380 0.070805950 0.636368770 0.012226590 0.145558030 0.336063180 0.895391130 0.232546900 0.658948390 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385864410 0.688279370 0.565519130 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374466090 0.944014810 0.591056870 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186259040 0.858333030 0.519356090 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925546330 0.538420860 0.679778590 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784449150 0.202376160 0.556519830 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.923370330 0.429491200 0.585910940 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704737090 0.436726750 0.514427740 0.757023620 0.098367930 0.359767150 0.666546930 0.099476070 0.651075170 0.506479600 0.186823210 0.337860890 0.391024420 0.148891300 0.661301390 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.843137360 0.719945140 0.585455420 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884705070 0.980112330 0.594153740 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.692041770 0.906848130 0.519336750 0.774439330 0.622893030 0.359716800 0.676201810 0.573235050 0.646942410 0.518404930 0.682313640 0.334156250 0.430083110 0.588915210 0.678015360 0.563924020 0.343124460 0.691152750 0.538838870 0.264310770 0.581013960 0.829524270 0.777228610 0.698466530 0.122769770 0.366066460 0.672475420 0.183707790 0.649675570 0.633517390 0.645007620 0.534873480 0.758495090 0.403232200 0.624139060 0.790365450 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 0.614883510 0.225123080 0.558586480 0.077754800 0.013275640 0.618886210 0.770602620 0.857313280 0.695030580 0.149526870 0.269393810 0.674537510 0.132211270 0.609953960 0.665184340 0.745182470 0.538696780 0.758695230 0.501260630 0.629283390 0.798457700 0.399507170 0.658085590 0.751806750 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 0.29996541 0.08701991 0.60797867 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34326163 0.34511493 0.53627767 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33599323 0.59042683 0.61869394 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34561341 0.83684880 0.53935760 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81288456 0.12379369 0.61733018 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83745174 0.35450198 0.53612446 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82052373 0.65581484 0.65017775 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84080657 0.85744023 0.54478290 0.96618308 0.38770572 0.65097024 0.54046470 0.21550288 0.64860180 0.57405131 0.50997032 0.69553319 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29899671 0.18481747 0.55106273 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35651430 0.43611610 0.59465509 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19694127 0.40690860 0.51338497 0.26555304 0.07111707 0.35623112 0.14829138 0.07080595 0.63636877 0.01222659 0.14555803 0.33606318 0.89539113 0.23254690 0.65894839 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38586441 0.68827937 0.56551913 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37446609 0.94401481 0.59105687 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18625904 0.85833303 0.51935609 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92554633 0.53842086 0.67977859 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78444915 0.20237616 0.55651983 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92337033 0.42949120 0.58591094 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70473709 0.43672675 0.51442774 0.75702362 0.09836793 0.35976715 0.66654693 0.09947607 0.65107517 0.50647960 0.18682321 0.33786089 0.39102442 0.14889130 0.66130139 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84313736 0.71994514 0.58545542 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88470507 0.98011233 0.59415374 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69204177 0.90684813 0.51933675 0.77443933 0.62289303 0.35971680 0.67620181 0.57323505 0.64694241 0.51840493 0.68231364 0.33415625 0.43008311 0.58891521 0.67801536 0.56392402 0.34312446 0.69115275 0.53883887 0.26431077 0.58101396 0.82952427 0.77722861 0.69846653 0.12276977 0.36606646 0.67247542 0.18370779 0.64967557 0.63351739 0.64500762 0.53487348 0.75849509 0.40323220 0.62413906 0.79036545 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 0.61488351 0.22512308 0.55858648 0.07775480 0.01327564 0.61888621 0.77060262 0.85731328 0.69503058 0.14952687 0.26939381 0.67453751 0.13221127 0.60995396 0.66518434 0.74518247 0.53869678 0.75869523 0.50126063 0.62928339 0.79845770 0.39950717 0.65808559 0.75180675 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.92295894 0.84794985 14.24352973 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34485117 3.36291031 12.56374164 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.27402555 5.75330797 14.49456364 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36776766 8.15452250 12.63589726 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92100728 1.20628533 14.46261391 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16039774 3.45438073 12.56015229 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99544579 6.39046966 15.23215627 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19308828 8.35517198 12.76299945 9.41479711 3.77792860 15.25072247 5.26646099 2.09992902 15.19523542 5.59373966 4.96931399 16.29472900 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.91351962 1.80092057 12.91012130 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47398942 4.24965484 13.93138916 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91905876 3.96504761 12.02741879 2.58763380 0.69298749 8.34566869 1.44499866 0.68995583 14.90864391 0.11913981 1.41836402 7.87318064 8.72497770 2.26601141 15.43763202 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.75998629 6.70681443 13.24880121 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64891741 9.19878239 13.84709121 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81496769 8.36387171 12.16730828 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01881961 5.24654515 15.92563528 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64392354 1.97201806 13.03796849 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.99761597 4.18509969 13.72653401 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86718372 4.25560520 12.05184848 7.37668040 0.95852859 8.42850966 6.49504658 0.96932666 15.25318074 4.93529930 1.82046514 7.91529682 3.81026708 1.45084447 15.49275735 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.21580024 7.01537583 13.71586223 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62084931 9.55052818 13.91964369 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74347646 8.83661837 12.16685519 7.54638465 6.06966901 8.42733008 6.58912682 5.58578576 15.15635976 5.05150353 6.64868245 7.82850569 4.19086745 5.73857826 15.88432689 5.49505611 3.34351454 16.19210546 5.25061838 2.57552872 13.61180913 8.08314993 7.57356429 16.36345036 1.19630793 3.56706873 15.75453895 1.79010749 6.33064665 14.84184269 6.28516065 5.21197835 17.76978025 3.92922359 6.08181073 18.51642885 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 5.99162168 2.19367133 13.08638531 0.75766765 0.12936208 14.49906808 7.50899852 8.35393494 16.28295402 1.45703767 2.62505949 15.80284893 1.28830892 5.94358657 15.58372586 7.26129645 5.24923381 17.77446907 4.88444398 6.13193872 18.70601149 3.89292571 6.41259658 17.61308796 -------------------------------------------------------------------------------------------------------- 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 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. 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) : 0.4237825E+04 (-0.2386766E+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 = 46180.04439269 -Hartree energ DENC = -76282.87525546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20716542 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00537419 eigenvalues EBANDS = -1932.60603759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.82480726 eV energy without entropy = 4237.83018146 energy(sigma->0) = 4237.82659866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4666684E+04 (-0.4570072E+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 = 46180.04439269 -Hartree energ DENC = -76282.87525546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20716542 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02368171 eigenvalues EBANDS = -6599.31876980 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.85886904 eV energy without entropy = -428.88255075 energy(sigma->0) = -428.86676294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140557E+03 (-0.5118133E+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 = 46180.04439269 -Hartree energ DENC = -76282.87525546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20716542 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01373515 eigenvalues EBANDS = -7113.36448098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.91452677 eV energy without entropy = -942.92826193 energy(sigma->0) = -942.91910516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231137E+02 (-0.1226518E+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 = 46180.04439269 -Hartree energ DENC = -76282.87525546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20716542 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01364826 eigenvalues EBANDS = -7125.67576594 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22589863 eV energy without entropy = -955.23954689 energy(sigma->0) = -955.23044805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4050720E+00 (-0.4045255E+00) number of electron 559.9999863 magnetization augmentation part 51.8934144 magnetization Broyden mixing: rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01 rms(prec ) = 0.84383E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -76282.87525546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.20716542 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01357638 eigenvalues EBANDS = -7126.08076610 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.63097067 eV energy without entropy = -955.64454705 energy(sigma->0) = -955.63549613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080956E+03 (-0.4704955E+02) number of electron 559.9999889 magnetization augmentation part 42.2552429 magnetization Broyden mixing: rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01 rms(prec ) = 0.37973E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -77587.84032896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.13086179 PAW double counting = 45919.48596257 -45522.85780224 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5773.22721400 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.53536127 eV energy without entropy = -847.54695716 energy(sigma->0) = -847.53922656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4633918E+00 (-0.1445628E+01) number of electron 559.9999889 magnetization augmentation part 41.5726310 magnetization Broyden mixing: rms(total) = 0.14606E+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= 1.2782 1.2782 1.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -77796.83369778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.30527573 PAW double counting = 65605.44642777 -65208.49952077 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5575.26361392 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07196944 eV energy without entropy = -847.08356528 energy(sigma->0) = -847.07583472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3329254E+00 (-0.9641024E-01) number of electron 559.9999889 magnetization augmentation part 41.7852543 magnetization Broyden mixing: rms(total) = 0.59421E+00 rms(broyden)= 0.59419E+00 rms(prec ) = 0.61150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5584 1.0864 1.0864 2.5022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -77893.98673609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.25235633 PAW double counting = 75619.42248011 -75222.53523200 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5481.66507192 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73904405 eV energy without entropy = -846.75063989 energy(sigma->0) = -846.74290933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4865153E-01 (-0.4080695E-01) number of electron 559.9999889 magnetization augmentation part 41.7105363 magnetization Broyden mixing: rms(total) = 0.85430E-01 rms(broyden)= 0.85385E-01 rms(prec ) = 0.96150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 2.5199 1.0381 1.0381 1.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78019.24087510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17243600 PAW double counting = 83482.86246945 -83086.54536764 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.71221475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.69039252 eV energy without entropy = -846.70198836 energy(sigma->0) = -846.69425780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5126022E-02 (-0.7369414E-02) number of electron 559.9999889 magnetization augmentation part 41.6669709 magnetization Broyden mixing: rms(total) = 0.59391E-01 rms(broyden)= 0.59361E-01 rms(prec ) = 0.67717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.5537 1.6618 1.0273 1.0273 0.6428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78042.86604100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72064949 PAW double counting = 83039.20533876 -82642.85144371 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5338.67718162 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.69551854 eV energy without entropy = -846.70711438 energy(sigma->0) = -846.69938382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.8943406E-03 (-0.6657991E-03) number of electron 559.9999889 magnetization augmentation part 41.6807505 magnetization Broyden mixing: rms(total) = 0.34035E-01 rms(broyden)= 0.34031E-01 rms(prec ) = 0.42992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.5033 2.2301 1.0338 1.0338 1.0115 1.0115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78053.72130507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82444214 PAW double counting = 82834.42110994 -82437.98653841 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.00549233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.69462420 eV energy without entropy = -846.70622004 energy(sigma->0) = -846.69848948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2577616E-03 (-0.7128519E-03) number of electron 559.9999889 magnetization augmentation part 41.6809538 magnetization Broyden mixing: rms(total) = 0.11923E-01 rms(broyden)= 0.11911E-01 rms(prec ) = 0.21177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 2.9321 2.5227 1.1445 1.1445 0.9004 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78071.31002433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96820240 PAW double counting = 82512.13774345 -82115.63759829 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5310.62636472 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.69488196 eV energy without entropy = -846.70647780 energy(sigma->0) = -846.69874724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.2864066E-02 (-0.4443050E-03) number of electron 559.9999889 magnetization augmentation part 41.6863299 magnetization Broyden mixing: rms(total) = 0.13679E-01 rms(broyden)= 0.13673E-01 rms(prec ) = 0.17903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 3.1214 2.5440 1.1461 1.1461 1.1417 1.1417 0.8884 0.8884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78084.45598649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03946644 PAW double counting = 82409.53476222 -82012.98416641 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5297.60498132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.69774603 eV energy without entropy = -846.70934187 energy(sigma->0) = -846.70161131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3954475E-02 (-0.3106609E-03) number of electron 559.9999889 magnetization augmentation part 41.6859293 magnetization Broyden mixing: rms(total) = 0.96629E-02 rms(broyden)= 0.96541E-02 rms(prec ) = 0.12552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 3.4550 2.4626 2.0961 1.1285 1.1285 1.0327 0.9103 1.0076 1.0076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78092.24225866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06700855 PAW double counting = 82456.89520919 -82060.34232945 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5289.85248966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70170050 eV energy without entropy = -846.71329634 energy(sigma->0) = -846.70556578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4541609E-02 (-0.1121207E-03) number of electron 559.9999889 magnetization augmentation part 41.6839074 magnetization Broyden mixing: rms(total) = 0.34803E-02 rms(broyden)= 0.34744E-02 rms(prec ) = 0.55315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7031 4.7664 2.7505 2.4908 1.0798 1.0798 1.0766 1.0766 0.9098 0.9098 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78100.73443751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10246817 PAW double counting = 82551.57378371 -82155.02805479 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5281.39316121 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70624211 eV energy without entropy = -846.71783795 energy(sigma->0) = -846.71010739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2397082E-02 (-0.4520194E-04) number of electron 559.9999889 magnetization augmentation part 41.6825222 magnetization Broyden mixing: rms(total) = 0.36832E-02 rms(broyden)= 0.36818E-02 rms(prec ) = 0.44068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7251 5.3596 2.8222 2.4799 1.0343 1.0343 1.2519 1.0377 1.0377 1.0898 0.9061 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78105.49492543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10941448 PAW double counting = 82574.06795765 -82177.52664022 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.63760520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70863919 eV energy without entropy = -846.72023503 energy(sigma->0) = -846.71250447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1201649E-02 (-0.2229394E-04) number of electron 559.9999889 magnetization augmentation part 41.6825562 magnetization Broyden mixing: rms(total) = 0.25100E-02 rms(broyden)= 0.25082E-02 rms(prec ) = 0.29849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7176 5.6581 2.8113 2.4516 1.4061 1.0066 1.0066 1.2279 1.2279 1.0506 1.0506 0.8568 0.8568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78106.86203188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10470093 PAW double counting = 82558.65106582 -82162.11089410 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.26584114 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70984084 eV energy without entropy = -846.72143668 energy(sigma->0) = -846.71370612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.6943004E-03 (-0.2961515E-05) number of electron 559.9999889 magnetization augmentation part 41.6828365 magnetization Broyden mixing: rms(total) = 0.14153E-02 rms(broyden)= 0.14150E-02 rms(prec ) = 0.17937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8653 6.8288 3.1662 2.5669 2.4645 0.9763 0.9763 1.1934 1.1934 1.0481 1.0481 0.8943 0.9461 0.9461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78107.51218384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10120637 PAW double counting = 82546.78970688 -82150.24982083 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.61260324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71053514 eV energy without entropy = -846.72213098 energy(sigma->0) = -846.71440042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5822691E-03 (-0.4302775E-05) number of electron 559.9999889 magnetization augmentation part 41.6832056 magnetization Broyden mixing: rms(total) = 0.71562E-03 rms(broyden)= 0.71483E-03 rms(prec ) = 0.86974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8585 7.1568 3.4541 2.6052 2.4886 0.9951 0.9951 1.1978 1.1978 1.0148 1.0148 0.8654 0.8654 1.0843 1.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78108.26492892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09890328 PAW double counting = 82541.43918539 -82144.90013613 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.85730056 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71111741 eV energy without entropy = -846.72271325 energy(sigma->0) = -846.71498269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.1042464E-03 (-0.3072341E-05) number of electron 559.9999889 magnetization augmentation part 41.6829070 magnetization Broyden mixing: rms(total) = 0.67245E-03 rms(broyden)= 0.67142E-03 rms(prec ) = 0.74998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8297 7.4222 3.6396 2.7966 2.4799 1.2666 1.2666 0.9875 0.9875 1.2284 0.9218 0.9218 1.0128 1.0128 0.8361 0.6651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78108.41686018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10139155 PAW double counting = 82542.68266429 -82146.14384572 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.70773111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71122166 eV energy without entropy = -846.72281750 energy(sigma->0) = -846.71508694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4436502E-04 (-0.3540391E-06) number of electron 559.9999889 magnetization augmentation part 41.6830243 magnetization Broyden mixing: rms(total) = 0.59514E-03 rms(broyden)= 0.59510E-03 rms(prec ) = 0.64156E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8485 7.5583 3.8827 2.8354 2.4600 1.8540 0.9769 0.9769 1.2005 1.2005 0.9619 0.9619 1.0590 1.0590 0.8609 0.8640 0.8640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78108.47010881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10161707 PAW double counting = 82542.29041231 -82145.75046600 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.65588011 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71126602 eV energy without entropy = -846.72286187 energy(sigma->0) = -846.71513130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2188296E-04 (-0.2378224E-06) number of electron 559.9999889 magnetization augmentation part 41.6830773 magnetization Broyden mixing: rms(total) = 0.27721E-03 rms(broyden)= 0.27711E-03 rms(prec ) = 0.30733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9020 7.7860 4.6814 2.9310 2.5056 2.2608 0.9915 0.9915 1.2115 1.2115 0.9635 0.9635 1.0390 1.0390 1.0375 1.0375 0.8416 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78108.50853624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10210563 PAW double counting = 82544.70012446 -82148.15947787 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.61866340 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71128791 eV energy without entropy = -846.72288375 energy(sigma->0) = -846.71515319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.7051072E-05 (-0.1739183E-06) number of electron 559.9999889 magnetization augmentation part 41.6830773 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.04439269 -Hartree energ DENC = -78108.54856786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10272451 PAW double counting = 82545.19383277 -82148.65302382 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.57942008 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71129496 eV energy without entropy = -846.72289080 energy(sigma->0) = -846.71516024 -------------------------------------------------------------------------------------------------------- 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 -90.3073 2 -90.2932 3 -90.2363 4 -89.9499 5 -90.0455 6 -90.2148 7 -90.4124 8 -90.1654 9 -90.2320 10 -90.2162 11 -89.9252 12 -90.4363 13 -90.2032 14 -90.3245 15 -90.4458 16 -90.2752 17 -91.1943 18 -89.9638 19 -90.3812 20 -90.1864 21 -90.4726 22 -90.2293 23 -90.1626 24 -90.6564 25 -89.9458 26 -90.5759 27 -90.1815 28 -91.2066 29 -90.7927 30 -90.6437 31 -90.5861 32 -75.4418 33 -76.3363 34 -76.1450 35 -76.0207 36 -76.4522 37 -76.1072 38 -76.1357 39 -75.9165 40 -76.0560 41 -76.2173 42 -76.0645 43 -75.7183 44 -76.1890 45 -76.3349 46 -76.1932 47 -76.7816 48 -75.4667 49 -75.9679 50 -76.0952 51 -76.1705 52 -76.4242 53 -76.1744 54 -76.1534 55 -76.1993 56 -76.0455 57 -76.3132 58 -76.0463 59 -76.3372 60 -76.1074 61 -76.0599 62 -76.5405 63 -75.4719 64 -76.5012 65 -76.1277 66 -76.9415 67 -76.5047 68 -76.4161 69 -76.1092 70 -76.6139 71 -76.0670 72 -76.3527 73 -76.0510 74 -76.5305 75 -76.2649 76 -76.7747 77 -76.2813 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.029929 0.115777 0.056234 3.62532 1.19678 7.19420 -0.073938 -0.051126 -0.075319 2.92296 0.84795 14.24353 0.026703 -0.006511 -0.036333 0.96230 3.86229 3.50492 -0.005538 -0.034536 -0.021284 0.89405 3.71081 10.83523 -0.131020 0.492888 -0.656905 3.40850 3.60253 5.35461 -0.014521 0.020469 -0.078800 3.34485 3.36291 12.56374 0.062765 -0.000947 -0.089489 1.23929 6.13935 8.94711 -0.103911 -0.189466 0.231686 3.68274 6.07182 7.18273 -0.028489 -0.001761 0.043225 3.27403 5.75331 14.49456 0.160424 -0.049282 0.050874 1.08982 8.71998 3.43246 -0.001025 -0.011732 -0.036018 0.84398 8.52481 10.85858 0.465089 -0.337470 -0.007422 3.48793 8.48349 5.35145 -0.014558 -0.034109 -0.083967 3.36777 8.15452 12.63590 -0.014724 0.055969 -0.073071 6.07189 1.67656 9.05853 0.022070 -0.036843 -0.212956 8.45604 0.95268 7.21879 0.070313 -0.031241 -0.109642 7.92101 1.20629 14.46261 -0.026295 -0.034001 -0.019474 5.79779 3.58460 3.47826 0.035274 -0.017651 -0.013470 5.83046 4.12716 10.79817 -0.259699 0.858334 -0.166596 8.23616 3.37556 5.37470 0.018580 0.060690 -0.083448 8.16040 3.45438 12.56015 0.027956 0.021333 -0.039433 6.14379 6.60354 9.02142 -0.062024 -0.088522 0.114536 8.51838 5.88055 7.14556 0.062422 0.023363 0.030075 7.99545 6.39047 15.23216 0.200144 0.082025 -0.076804 5.86898 8.46188 3.45629 0.038056 -0.001882 0.006020 5.73321 9.00119 10.85066 0.395930 -0.674441 0.627100 8.33456 8.27454 5.30321 0.004744 0.001675 -0.107672 8.19309 8.35517 12.76300 0.003891 -0.027384 -0.006905 9.41480 3.77793 15.25072 0.040039 0.028662 -0.025897 5.26646 2.09993 15.19524 -0.014149 -0.169516 -0.120392 5.59374 4.96931 16.29473 -0.019895 0.003534 -0.312329 0.68013 0.15666 2.41968 -0.010297 -0.016628 0.016324 0.77674 0.28839 10.27115 -0.085890 -0.045321 0.041015 2.92021 2.35439 6.28671 0.005245 0.005886 0.035531 2.91352 1.80092 12.91012 -0.010554 0.088951 0.027731 1.48725 2.62644 2.51923 0.005989 0.038030 0.009442 1.50449 2.70336 9.72062 -0.032580 -0.184002 -0.093791 4.05737 4.77897 6.27447 0.024097 -0.074588 -0.011212 3.47399 4.24965 13.93139 0.070375 -0.041980 0.104321 4.51547 3.01862 4.31122 0.031350 -0.022371 0.009575 4.35234 3.66185 11.25916 -0.497673 -0.687064 1.217567 2.15280 4.25210 4.55288 -0.039326 0.019900 0.017376 1.91906 3.96505 12.02742 0.039452 0.013062 0.045121 2.58763 0.69299 8.34567 0.019772 -0.006370 -0.012676 1.44500 0.68996 14.90864 0.007861 0.010646 0.021784 0.11914 1.41836 7.87318 -0.031856 0.020162 -0.015637 8.72498 2.26601 15.43763 -0.027444 -0.016370 0.039474 0.47749 5.07869 2.56876 -0.005414 -0.014681 0.023375 0.67346 5.14452 10.10211 -0.277276 0.159496 -0.459968 2.98699 7.24018 6.28258 -0.013261 0.051075 -0.011145 3.75999 6.70681 13.24880 -0.000465 -0.050338 0.062586 1.59822 7.43957 2.49717 0.003623 0.000586 0.018466 1.38621 7.59228 9.65365 -0.057630 0.123116 -0.039584 4.09230 9.67716 6.28416 0.020190 -0.025779 0.022977 3.64892 9.19878 13.84709 -0.017058 0.003048 0.045418 4.62673 7.89546 4.34654 0.014339 0.004245 0.027981 4.26854 8.48829 11.32903 0.227767 -0.018888 -0.114303 2.25809 9.11915 4.50065 -0.018592 0.026553 0.028683 1.81497 8.36387 12.16731 -0.005231 0.022234 0.002270 2.68258 5.63446 8.39551 0.066136 0.019461 -0.073012 0.26254 6.26723 7.65904 -0.017398 0.058578 -0.085340 9.01882 5.24655 15.92564 -0.023925 -0.037027 0.046040 5.41966 9.63397 2.44706 0.011128 -0.014858 0.009241 5.59094 0.79048 10.34187 0.079362 -0.060080 0.256186 7.94797 1.90773 6.00750 -0.025623 0.022901 0.041170 7.64392 1.97202 13.03797 -0.006341 0.042563 0.018158 6.32127 2.31611 2.53522 -0.016643 0.021795 0.007526 6.40232 3.17232 9.60885 0.086872 -0.058217 0.195702 8.54868 4.34355 6.64167 -0.013902 -0.091044 -0.036183 8.99762 4.18510 13.72653 0.004823 -0.000767 -0.032887 9.48451 3.21744 4.35364 0.051579 -0.033385 -0.000414 9.20524 3.18990 11.41077 1.054066 -0.318235 -1.702370 6.96219 3.95791 4.55639 -0.041908 0.012466 0.013036 6.86718 4.25561 12.05185 0.005706 -0.015583 -0.003686 7.37668 0.95853 8.42851 -0.089090 0.025260 0.082311 6.49505 0.96933 15.25318 -0.017124 0.029432 -0.025685 4.93530 1.82047 7.91530 0.074861 0.014540 0.088344 3.81027 1.45084 15.49276 -0.002351 0.055349 -0.013503 5.38295 4.77343 2.47535 -0.004921 -0.002681 -0.007649 5.71103 5.65066 10.26152 -0.199299 0.067507 -0.346257 8.03299 6.78748 5.88898 -0.033330 0.041856 0.000335 8.21580 7.01538 13.71586 0.025189 0.027110 -0.091976 6.36138 7.17899 2.51733 0.011879 0.019306 0.011054 6.30128 8.10329 9.62575 -0.003711 0.131053 -0.041854 8.65088 9.21306 6.59520 0.010762 -0.023287 0.020283 8.62085 9.55053 13.91964 0.083113 -0.014277 -0.022994 9.58184 8.14126 4.28272 0.061713 -0.025832 0.014314 9.10970 8.08260 11.38462 -0.687861 0.516520 1.649786 7.06457 8.87128 4.48811 -0.056550 0.041661 -0.003375 6.74348 8.83662 12.16686 -0.025409 -0.005715 -0.036298 7.54638 6.06967 8.42733 -0.024409 -0.007040 -0.004868 6.58913 5.58579 15.15636 0.055163 -0.044802 -0.351913 5.05150 6.64868 7.82851 0.008656 0.023435 -0.045608 4.19087 5.73858 15.88433 0.032488 -0.017075 0.005201 5.49506 3.34351 16.19211 0.062896 -0.053207 -0.051641 5.25062 2.57553 13.61181 0.003224 -0.062439 -0.037828 8.08315 7.57356 16.36345 -0.107290 -0.059417 0.007423 1.19631 3.56707 15.75454 0.022596 -0.007533 0.003642 1.79011 6.33065 14.84184 0.000721 -0.073003 0.133790 6.28516 5.21198 17.76978 -0.033293 0.268220 0.047244 3.92922 6.08181 18.51643 -0.152792 0.086085 0.951764 0.98784 1.10046 2.51593 0.003602 -0.014394 -0.013307 1.92887 2.91052 1.70251 0.007773 -0.014637 -0.005699 0.91756 5.97300 2.56970 0.009971 0.008443 -0.011242 2.02938 7.68826 1.66312 0.000541 -0.016627 0.005584 5.75480 0.82636 2.53414 0.003957 -0.012842 -0.027739 6.69750 2.58163 1.68004 0.000252 -0.010566 0.001994 5.75744 5.69562 2.54052 0.013219 0.015327 -0.011258 6.75099 7.43171 1.66419 0.004889 -0.020470 0.005526 5.99162 2.19367 13.08639 -0.052126 0.028372 -0.011347 0.75767 0.12936 14.49907 -0.020415 -0.021511 -0.017526 7.50900 8.35393 16.28295 0.029358 -0.054284 -0.039532 1.45704 2.62506 15.80285 0.046200 -0.023934 0.011602 1.28831 5.94359 15.58373 0.103617 0.052652 0.043495 7.26130 5.24923 17.77447 -0.143960 0.080870 -0.028924 4.88444 6.13194 18.70601 -0.038355 -0.116166 0.264267 3.89293 6.41260 17.61309 -0.432346 0.271263 -0.517922 ----------------------------------------------------------------------------------- total drift: 0.032188 0.069043 0.058825 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.7112949568 eV energy without entropy= -846.7228907991 energy(sigma->0) = -846.71516024 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.121 4 0.627 0.982 0.503 2.113 5 0.625 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 0.964 0.489 2.075 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.515 2.122 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.030 0.556 2.222 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.948 0.471 2.039 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 0.960 0.477 2.062 30 0.628 0.978 0.495 2.102 31 0.621 0.961 0.485 2.067 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 2.961 0.006 4.203 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 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 2.999 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 1.241 2.948 0.006 4.196 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 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 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.244 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 1.229 2.975 0.005 4.209 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 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.240 2.991 0.007 4.237 93 1.231 3.007 0.005 4.242 94 1.236 2.972 0.006 4.213 95 1.233 2.997 0.005 4.236 96 1.244 2.983 0.010 4.238 97 1.243 2.955 0.011 4.208 98 1.245 2.959 0.011 4.216 99 1.243 2.962 0.010 4.215 100 1.242 2.960 0.010 4.212 101 1.252 2.947 0.016 4.214 102 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 0.154 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.155 0.006 0.000 0.162 117 0.160 0.006 0.000 0.166 -------------------------------------------------- tot 108.13 239.34 16.12 363.60 total amount of memory used by VASP MPI-rank0 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. 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): 1088.174 User time (sec): 901.367 System time (sec): 186.807 Elapsed time (sec): 1088.395 Maximum memory used (kb): 946932. Average memory used (kb): N/A Minor page faults: 308502 Major page faults: 0 Voluntary context switches: 22745