vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 20:36:56 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- 43 1.64 39 1.64 35 1.66 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 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- 57 1.62 51 1.62 55 1.63 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 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.820 0.656 0.650- 92 1.63 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 0.541 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.574 0.509 0.696- 92 1.63 95 1.63 100 1.65 94 1.66 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 1.67 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 0.896 0.232 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 0.375 0.944 0.591- 3 1.62 14 1.63 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.859 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 0.925 0.539 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 0.785 0.202 0.556- 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 0.923 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 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.437 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.391 0.148 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 0.586- 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 0.574 0.648- 24 1.63 31 1.63 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.589 0.678- 31 1.66 10 1.67 95 0.563 0.343 0.691- 30 1.61 31 1.63 96 0.540 0.265 0.581- 110 0.98 30 1.65 97 0.830 0.778 0.698- 112 0.97 24 1.64 98 0.123 0.366 0.673- 113 0.98 29 1.62 99 0.183 0.650 0.633- 114 0.97 10 1.63 100 0.646 0.532 0.759- 115 0.97 31 1.65 101 0.404 0.627 0.790- 116 0.97 117 0.98 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.225 0.559- 96 0.98 111 0.078 0.013 0.619- 45 0.98 112 0.770 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.131 0.610 0.665- 99 0.97 115 0.745 0.538 0.759- 100 0.97 116 0.502 0.628 0.798- 101 0.97 117 0.402 0.657 0.750- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.300150030 0.087027300 0.608094190 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343093430 0.345037860 0.536151300 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335594870 0.590458310 0.618627150 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345569010 0.836902900 0.539369490 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812687420 0.123723380 0.617307610 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837338700 0.354295400 0.536050740 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820481000 0.656177310 0.650279080 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840696390 0.857056300 0.544833560 0.965988670 0.387910690 0.651012830 0.540538630 0.215474390 0.648710080 0.574098950 0.509450780 0.695889980 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.299387530 0.184783260 0.551186270 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356595080 0.436263950 0.594597490 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196930810 0.406900610 0.513379400 0.265553040 0.071117070 0.356231120 0.148373930 0.071036320 0.636462160 0.012226590 0.145558030 0.336063180 0.895563460 0.232347620 0.658895970 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385980430 0.688200090 0.565600220 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374705720 0.944249630 0.591069940 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186268760 0.858568750 0.519327820 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925326020 0.538715140 0.679671250 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784502510 0.202100980 0.556440910 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.923112110 0.429368330 0.585861300 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704688660 0.436695120 0.514421530 0.757023620 0.098367930 0.359767150 0.666420200 0.099736670 0.651077280 0.506479600 0.186823210 0.337860890 0.391403270 0.148445270 0.661365330 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.842717420 0.719976460 0.585555240 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884683440 0.980080290 0.594152840 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.692042890 0.906981090 0.519348180 0.774439330 0.622893030 0.359716800 0.675566720 0.573536590 0.647562850 0.518404930 0.682313640 0.334156250 0.429373630 0.588778190 0.678112160 0.563333680 0.343046730 0.691287080 0.539521730 0.264692580 0.581262840 0.829717180 0.777594250 0.698420190 0.122670890 0.366024250 0.672504830 0.183045680 0.649599500 0.633341310 0.645770280 0.531919850 0.758773320 0.404187380 0.626606130 0.790114810 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 0.614974280 0.225298740 0.558698130 0.078040110 0.013326170 0.618876510 0.770423460 0.857214290 0.695083800 0.149444190 0.269210590 0.674548270 0.130921310 0.610160340 0.664703700 0.745447300 0.537978370 0.759276130 0.501852750 0.627675450 0.798370960 0.402270050 0.657284910 0.750410590 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 0.30015003 0.08702730 0.60809419 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34309343 0.34503786 0.53615130 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33559487 0.59045831 0.61862715 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34556901 0.83690290 0.53936949 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81268742 0.12372338 0.61730761 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83733870 0.35429540 0.53605074 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82048100 0.65617731 0.65027908 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84069639 0.85705630 0.54483356 0.96598867 0.38791069 0.65101283 0.54053863 0.21547439 0.64871008 0.57409895 0.50945078 0.69588998 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29938753 0.18478326 0.55118627 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35659508 0.43626395 0.59459749 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19693081 0.40690061 0.51337940 0.26555304 0.07111707 0.35623112 0.14837393 0.07103632 0.63646216 0.01222659 0.14555803 0.33606318 0.89556346 0.23234762 0.65889597 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38598043 0.68820009 0.56560022 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37470572 0.94424963 0.59106994 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18626876 0.85856875 0.51932782 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92532602 0.53871514 0.67967125 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78450251 0.20210098 0.55644091 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92311211 0.42936833 0.58586130 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70468866 0.43669512 0.51442153 0.75702362 0.09836793 0.35976715 0.66642020 0.09973667 0.65107728 0.50647960 0.18682321 0.33786089 0.39140327 0.14844527 0.66136533 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84271742 0.71997646 0.58555524 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88468344 0.98008029 0.59415284 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69204289 0.90698109 0.51934818 0.77443933 0.62289303 0.35971680 0.67556672 0.57353659 0.64756285 0.51840493 0.68231364 0.33415625 0.42937363 0.58877819 0.67811216 0.56333368 0.34304673 0.69128708 0.53952173 0.26469258 0.58126284 0.82971718 0.77759425 0.69842019 0.12267089 0.36602425 0.67250483 0.18304568 0.64959950 0.63334131 0.64577028 0.53191985 0.75877332 0.40418738 0.62660613 0.79011481 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 0.61497428 0.22529874 0.55869813 0.07804011 0.01332617 0.61887651 0.77042346 0.85721429 0.69508380 0.14944419 0.26921059 0.67454827 0.13092131 0.61016034 0.66470370 0.74544730 0.53797837 0.75927613 0.50185275 0.62767545 0.79837096 0.40227005 0.65728491 0.75041059 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.92475794 0.84802186 14.24623609 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34321217 3.36215932 12.56078109 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.27014380 5.75361472 14.49299891 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36733502 8.15504967 12.63617581 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.91908628 1.20560021 14.46208515 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15929624 3.45236775 12.55842520 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99502942 6.39400169 15.23453020 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19201465 8.35143085 12.76418630 9.41290272 3.77992589 15.25172026 5.26718138 2.09965141 15.19777217 5.59420388 4.96425142 16.30308777 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.91732790 1.80058722 12.91301555 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47477657 4.25109553 13.93003972 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91895683 3.96496975 12.02728830 2.58763380 0.69298749 8.34566869 1.44580305 0.69220063 14.91083182 0.11913981 1.41836402 7.87318064 8.72665693 2.26406956 15.43640394 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76111682 6.70604190 13.25070096 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65125244 9.20107055 13.84739741 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81506240 8.36616864 12.16664598 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01667284 5.24941271 15.92312055 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64444350 1.96933662 13.03611958 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.99509980 4.18390241 13.72537106 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86671180 4.25529699 12.05170299 7.37668040 0.95852859 8.42850966 6.49381168 0.97186603 15.25323017 4.93529930 1.82046514 7.91529682 3.81395871 1.44649821 15.49425531 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.21170821 7.01568102 13.71820079 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62063854 9.55021597 13.91962261 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74348737 8.83791397 12.16712297 7.54638465 6.06966901 8.42733008 6.58293830 5.58872406 15.17089523 5.05150353 6.64868245 7.82850569 4.18395405 5.73724309 15.88659469 5.48930364 3.34275711 16.19525250 5.25727238 2.57924920 13.61763981 8.08502971 7.57712720 16.36236472 1.19534441 3.56665742 15.75522796 1.78365568 6.32990540 14.83771754 6.29259225 5.18319723 17.77629853 3.93853117 6.10585064 18.51055693 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 5.99250618 2.19538302 13.08900101 0.76044780 0.12985446 14.49884084 7.50725273 8.35297035 16.28420084 1.45623201 2.62327414 15.80310101 1.27573914 5.94559760 15.57246558 7.26387703 5.24223339 17.78807821 4.89021379 6.11627044 18.70397937 3.91984809 6.40479449 17.58037917 -------------------------------------------------------------------------------------------------------- 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) : 0.4237858E+04 (-0.2386783E+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 = 46159.34872005 -Hartree energ DENC = -76261.96244155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22050564 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00288380 eigenvalues EBANDS = -1932.80594523 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.85787151 eV energy without entropy = 4237.86075531 energy(sigma->0) = 4237.85883277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4666694E+04 (-0.4570153E+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 = 46159.34872005 -Hartree energ DENC = -76261.96244155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22050564 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02528653 eigenvalues EBANDS = -6599.52772776 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.83574069 eV energy without entropy = -428.86102722 energy(sigma->0) = -428.84416953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140650E+03 (-0.5118194E+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 = 46159.34872005 -Hartree energ DENC = -76261.96244155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22050564 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01247902 eigenvalues EBANDS = -7113.57996075 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.90078119 eV energy without entropy = -942.91326021 energy(sigma->0) = -942.90494086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231274E+02 (-0.1226649E+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 = 46159.34872005 -Hartree energ DENC = -76261.96244155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22050564 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01241586 eigenvalues EBANDS = -7125.89263635 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21351995 eV energy without entropy = -955.22593581 energy(sigma->0) = -955.21765857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4051663E+00 (-0.4046169E+00) number of electron 559.9999923 magnetization augmentation part 51.8965269 magnetization Broyden mixing: rms(total) = 0.81278E+01 rms(broyden)= 0.81221E+01 rms(prec ) = 0.84393E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -76261.96244155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22050564 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01238527 eigenvalues EBANDS = -7126.29777207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.61868626 eV energy without entropy = -955.63107153 energy(sigma->0) = -955.62281468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081187E+03 (-0.4705632E+02) number of electron 559.9999941 magnetization augmentation part 42.2581482 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= 1.1353 1.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -77566.49978051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.15142329 PAW double counting = 45923.72249304 -45527.09992110 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5773.85167356 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.49997195 eV energy without entropy = -847.51156780 energy(sigma->0) = -847.50383724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4634915E+00 (-0.1444559E+01) number of electron 559.9999942 magnetization augmentation part 41.5756818 magnetization Broyden mixing: rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01 rms(prec ) = 0.14887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 1.2784 1.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -77775.23134759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.32747345 PAW double counting = 65615.24982265 -65218.31172111 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.14819472 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03648044 eV energy without entropy = -847.04807628 energy(sigma->0) = -847.04034572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3335296E+00 (-0.9616473E-01) number of electron 559.9999942 magnetization augmentation part 41.7881557 magnetization Broyden mixing: rms(total) = 0.59391E+00 rms(broyden)= 0.59389E+00 rms(prec ) = 0.61119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 1.0864 1.0864 2.5011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -77872.17378438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.27629746 PAW double counting = 75637.60058808 -75240.72419496 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5482.75934393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70295085 eV energy without entropy = -846.71454669 energy(sigma->0) = -846.70681613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4780946E-01 (-0.4083768E-01) number of electron 559.9999942 magnetization augmentation part 41.7134854 magnetization Broyden mixing: rms(total) = 0.85545E-01 rms(broyden)= 0.85499E-01 rms(prec ) = 0.96253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 2.5204 1.0384 1.0384 1.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -77996.96130595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18713914 PAW double counting = 83493.57243186 -83097.26936227 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5363.26153105 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65514138 eV energy without entropy = -846.66673723 energy(sigma->0) = -846.65900666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5232492E-02 (-0.7397480E-02) number of electron 559.9999941 magnetization augmentation part 41.6697201 magnetization Broyden mixing: rms(total) = 0.59405E-01 rms(broyden)= 0.59375E-01 rms(prec ) = 0.67717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.5538 1.6605 1.0272 1.0272 0.6422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78020.63605855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74289675 PAW double counting = 83053.24588468 -82656.90550098 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5340.18508267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66037387 eV energy without entropy = -846.67196972 energy(sigma->0) = -846.66423916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.9098348E-03 (-0.6643190E-03) number of electron 559.9999941 magnetization augmentation part 41.6835414 magnetization Broyden mixing: rms(total) = 0.34162E-01 rms(broyden)= 0.34159E-01 rms(prec ) = 0.43098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.5050 2.2253 1.0346 1.0346 1.0125 1.0125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78031.32049519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84443630 PAW double counting = 82849.75757110 -82453.33644112 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5329.68202202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65946404 eV energy without entropy = -846.67105989 energy(sigma->0) = -846.66332932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2493024E-03 (-0.7149852E-03) number of electron 559.9999941 magnetization augmentation part 41.6837969 magnetization Broyden mixing: rms(total) = 0.11961E-01 rms(broyden)= 0.11948E-01 rms(prec ) = 0.21208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 2.9288 2.5216 1.1436 1.1436 0.9005 0.9208 0.9208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78048.76675204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98773829 PAW double counting = 82527.68007254 -82131.19314082 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5312.44511822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65971334 eV energy without entropy = -846.67130919 energy(sigma->0) = -846.66357862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.2883004E-02 (-0.4468849E-03) number of electron 559.9999941 magnetization augmentation part 41.6891267 magnetization Broyden mixing: rms(total) = 0.13688E-01 rms(broyden)= 0.13683E-01 rms(prec ) = 0.17916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 3.1226 2.5437 1.1404 1.1404 1.1433 1.1433 0.8909 0.8909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78061.80371874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05857601 PAW double counting = 82424.35577428 -82027.81816001 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5299.53255479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66259635 eV energy without entropy = -846.67419220 energy(sigma->0) = -846.66646163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3976042E-02 (-0.3069424E-03) number of electron 559.9999941 magnetization augmentation part 41.6888488 magnetization Broyden mixing: rms(total) = 0.96875E-02 rms(broyden)= 0.96789E-02 rms(prec ) = 0.12575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5789 3.4435 2.4677 2.0825 1.1274 1.1274 0.9119 1.0324 1.0086 1.0086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78069.51210002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08551983 PAW double counting = 82470.16297281 -82073.62247694 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.85797497 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66657239 eV energy without entropy = -846.67816824 energy(sigma->0) = -846.67043767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4569305E-02 (-0.1099000E-03) number of electron 559.9999941 magnetization augmentation part 41.6867106 magnetization Broyden mixing: rms(total) = 0.34409E-02 rms(broyden)= 0.34351E-02 rms(prec ) = 0.55222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7049 4.7783 2.7540 2.4930 1.0831 1.0831 1.0757 1.0757 0.9082 0.9082 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78077.91140897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12095981 PAW double counting = 82565.12053490 -82168.58784164 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.49087268 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67114169 eV energy without entropy = -846.68273754 energy(sigma->0) = -846.67500698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2444552E-02 (-0.4665796E-04) number of electron 559.9999941 magnetization augmentation part 41.6853145 magnetization Broyden mixing: rms(total) = 0.37422E-02 rms(broyden)= 0.37408E-02 rms(prec ) = 0.44506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 5.3520 2.8231 2.4779 1.0348 1.0348 1.2499 1.0349 1.0349 1.0895 0.8970 0.9319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78082.73785305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12825275 PAW double counting = 82588.96097251 -82192.43269694 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.66974842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67358624 eV energy without entropy = -846.68518209 energy(sigma->0) = -846.67745153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1182730E-02 (-0.2260312E-04) number of electron 559.9999941 magnetization augmentation part 41.6853855 magnetization Broyden mixing: rms(total) = 0.25102E-02 rms(broyden)= 0.25083E-02 rms(prec ) = 0.29848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7159 5.6468 2.8092 2.4538 1.3825 1.2338 1.2338 1.0082 1.0082 1.0514 1.0514 0.8559 0.8559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78084.05113204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12310208 PAW double counting = 82572.49899273 -82175.97164796 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.35157067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67476897 eV energy without entropy = -846.68636482 energy(sigma->0) = -846.67863426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.6912770E-03 (-0.3122855E-05) number of electron 559.9999941 magnetization augmentation part 41.6856739 magnetization Broyden mixing: rms(total) = 0.14027E-02 rms(broyden)= 0.14025E-02 rms(prec ) = 0.17831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8628 6.8224 3.1592 2.5470 2.4750 0.9752 0.9752 1.1888 1.1888 1.0424 1.0424 0.8936 0.9534 0.9534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78084.70707666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11974900 PAW double counting = 82561.04702445 -82164.52003160 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.69261234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67546025 eV energy without entropy = -846.68705610 energy(sigma->0) = -846.67932553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5832225E-03 (-0.4030709E-05) number of electron 559.9999941 magnetization augmentation part 41.6860173 magnetization Broyden mixing: rms(total) = 0.72623E-03 rms(broyden)= 0.72551E-03 rms(prec ) = 0.88138E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8579 7.1329 3.4434 2.6026 2.4919 0.9958 0.9958 1.2015 1.2015 1.0183 1.0183 0.8676 0.8676 1.0868 1.0868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78085.45734747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11732476 PAW double counting = 82555.39248748 -82158.86637310 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.93962204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67604347 eV energy without entropy = -846.68763932 energy(sigma->0) = -846.67990876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.1061060E-03 (-0.3048992E-05) number of electron 559.9999941 magnetization augmentation part 41.6857473 magnetization Broyden mixing: rms(total) = 0.65216E-03 rms(broyden)= 0.65108E-03 rms(prec ) = 0.73051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8260 7.3987 3.6245 2.7977 2.4813 1.2582 1.2582 0.9891 0.9891 1.2205 0.9267 0.9267 1.0079 1.0079 0.8464 0.6567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78085.61342195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11976691 PAW double counting = 82556.64528636 -82160.11933294 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.78593486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67614958 eV energy without entropy = -846.68774543 energy(sigma->0) = -846.68001486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4412237E-04 (-0.3299456E-06) number of electron 559.9999941 magnetization augmentation part 41.6858593 magnetization Broyden mixing: rms(total) = 0.58344E-03 rms(broyden)= 0.58340E-03 rms(prec ) = 0.62974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8464 7.5348 3.8732 2.8287 2.4602 1.8341 0.9782 0.9782 1.2053 1.2053 0.9686 0.9686 1.0579 1.0579 0.8602 0.8652 0.8652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78085.66952893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12000713 PAW double counting = 82556.21518736 -82159.68812360 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.73122256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67619370 eV energy without entropy = -846.68778955 energy(sigma->0) = -846.68005899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2232228E-04 (-0.2252803E-06) number of electron 559.9999941 magnetization augmentation part 41.6859051 magnetization Broyden mixing: rms(total) = 0.26691E-03 rms(broyden)= 0.26680E-03 rms(prec ) = 0.29766E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9058 7.8375 4.6952 2.9427 2.4985 2.2660 0.9925 0.9925 1.2054 1.2054 1.0416 1.0416 1.0378 1.0378 0.8469 0.8469 0.9549 0.9549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78085.71099770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12052064 PAW double counting = 82558.73755000 -82162.20978245 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.69099341 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67621602 eV energy without entropy = -846.68781187 energy(sigma->0) = -846.68008131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.7055918E-05 (-0.1658077E-06) number of electron 559.9999941 magnetization augmentation part 41.6859051 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.34872005 -Hartree energ DENC = -78085.75436701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12120957 PAW double counting = 82559.28337643 -82162.75542167 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.64850729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67622308 eV energy without entropy = -846.68781893 energy(sigma->0) = -846.68008836 -------------------------------------------------------------------------------------------------------- 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 -90.3154 2 -90.2992 3 -90.2319 4 -89.9528 5 -90.0600 6 -90.2194 7 -90.4178 8 -90.1745 9 -90.2385 10 -90.2084 11 -89.9278 12 -90.4445 13 -90.2076 14 -90.3419 15 -90.4523 16 -90.2809 17 -91.1865 18 -89.9666 19 -90.3903 20 -90.1908 21 -90.4718 22 -90.2369 23 -90.1689 24 -90.6787 25 -89.9484 26 -90.5810 27 -90.1858 28 -91.2187 29 -90.8050 30 -90.6225 31 -90.5911 32 -75.4436 33 -76.3427 34 -76.1504 35 -76.0307 36 -76.4541 37 -76.1191 38 -76.1412 39 -75.8969 40 -76.0597 41 -76.2325 42 -76.0684 43 -75.7441 44 -76.1962 45 -76.3347 46 -76.1999 47 -76.7667 48 -75.4688 49 -75.9794 50 -76.1007 51 -76.1772 52 -76.4258 53 -76.1837 54 -76.1586 55 -76.1997 56 -76.0490 57 -76.3196 58 -76.0499 59 -76.3523 60 -76.1155 61 -76.0673 62 -76.5676 63 -75.4736 64 -76.5064 65 -76.1327 66 -76.9333 67 -76.5065 68 -76.4241 69 -76.1148 70 -76.6079 71 -76.0707 72 -76.3628 73 -76.0548 74 -76.5389 75 -76.2709 76 -76.7771 77 -76.2877 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.027330 0.109346 0.053101 3.62532 1.19678 7.19420 -0.073252 -0.051333 -0.078297 2.92476 0.84802 14.24624 0.006925 0.001784 -0.032964 0.96230 3.86229 3.50492 -0.005603 -0.034517 -0.024312 0.89405 3.71081 10.83523 -0.156116 0.490458 -0.674394 3.40850 3.60253 5.35461 -0.014644 0.020348 -0.082053 3.34321 3.36216 12.56078 0.110168 0.046134 0.035888 1.23929 6.13935 8.94711 -0.103583 -0.187463 0.226247 3.68274 6.07182 7.18273 -0.027791 -0.001303 0.039414 3.27014 5.75361 14.49300 0.151564 -0.085895 0.152644 1.08982 8.71998 3.43246 -0.001010 -0.011685 -0.039316 0.84398 8.52481 10.85858 0.449024 -0.327367 -0.020456 3.48793 8.48349 5.35145 -0.014561 -0.033758 -0.087256 3.36734 8.15505 12.63618 0.023285 0.053218 -0.024373 6.07189 1.67656 9.05853 0.022036 -0.040367 -0.213101 8.45604 0.95268 7.21879 0.069170 -0.031683 -0.111774 7.91909 1.20560 14.46209 0.029078 -0.031329 -0.022090 5.79779 3.58460 3.47826 0.035308 -0.017675 -0.016561 5.83046 4.12716 10.79817 -0.263062 0.857638 -0.174899 8.23616 3.37556 5.37470 0.018335 0.060625 -0.086578 8.15930 3.45237 12.55843 0.019698 0.012146 0.021273 6.14379 6.60354 9.02142 -0.062184 -0.086868 0.111762 8.51838 5.88055 7.14556 0.061236 0.023083 0.026656 7.99503 6.39400 15.23453 0.037377 -0.031404 -0.069075 5.86898 8.46188 3.45629 0.037994 -0.001730 0.002659 5.73321 9.00119 10.85066 0.400857 -0.670554 0.634628 8.33456 8.27454 5.30321 0.004625 0.002349 -0.110798 8.19201 8.35143 12.76419 0.001437 0.113661 -0.060382 9.41290 3.77993 15.25172 0.065629 -0.057082 -0.082909 5.26718 2.09965 15.19777 -0.032698 -0.140333 -0.121255 5.59420 4.96425 16.30309 -0.216327 0.075895 -0.366951 0.68013 0.15666 2.41968 -0.010334 -0.016852 0.017608 0.77674 0.28839 10.27115 -0.086660 -0.043030 0.037530 2.92021 2.35439 6.28671 0.005070 0.005358 0.037057 2.91733 1.80059 12.91302 -0.014056 0.115604 -0.005685 1.48725 2.62644 2.51923 0.005799 0.038531 0.010563 1.50449 2.70336 9.72062 -0.030257 -0.180072 -0.088755 4.05737 4.77897 6.27447 0.023977 -0.073687 -0.009474 3.47478 4.25110 13.93004 0.054037 -0.106068 0.036134 4.51547 3.01862 4.31122 0.030498 -0.022316 0.011172 4.35234 3.66185 11.25916 -0.495298 -0.694485 1.201578 2.15280 4.25210 4.55288 -0.038600 0.019904 0.018993 1.91896 3.96497 12.02729 0.005263 0.015272 0.030133 2.58763 0.69299 8.34567 0.018921 -0.005596 -0.011034 1.44580 0.69220 14.91083 0.007582 -0.013920 -0.003829 0.11914 1.41836 7.87318 -0.030373 0.021238 -0.014027 8.72666 2.26407 15.43640 -0.040492 0.020390 0.037231 0.47749 5.07869 2.56876 -0.005466 -0.015079 0.024472 0.67346 5.14452 10.10211 -0.275802 0.156780 -0.455390 2.98699 7.24018 6.28258 -0.013400 0.050032 -0.009314 3.76112 6.70604 13.25070 -0.022770 0.057221 -0.002080 1.59822 7.43957 2.49717 0.003352 0.000932 0.019707 1.38621 7.59228 9.65365 -0.057010 0.122088 -0.036875 4.09230 9.67716 6.28416 0.020033 -0.025038 0.024449 3.65125 9.20107 13.84740 -0.028140 -0.084829 -0.006848 4.62673 7.89546 4.34654 0.013436 0.004159 0.029689 4.26854 8.48829 11.32903 0.218166 -0.027188 -0.104752 2.25809 9.11915 4.50065 -0.017856 0.026504 0.030392 1.81506 8.36617 12.16665 0.014056 0.009465 0.028802 2.68258 5.63446 8.39551 0.064729 0.018969 -0.070566 0.26254 6.26723 7.65904 -0.016143 0.058392 -0.083013 9.01667 5.24941 15.92312 0.021565 -0.060822 0.067375 5.41966 9.63397 2.44706 0.011158 -0.015126 0.010634 5.59094 0.79048 10.34187 0.077596 -0.058456 0.253384 7.94797 1.90773 6.00750 -0.025485 0.022493 0.042384 7.64444 1.96934 13.03612 -0.005000 0.057948 0.002102 6.32127 2.31611 2.53522 -0.016809 0.022311 0.008651 6.40232 3.17232 9.60885 0.086045 -0.056889 0.196537 8.54868 4.34355 6.64167 -0.013674 -0.090091 -0.034491 8.99510 4.18390 13.72537 0.013655 0.006121 0.015492 9.48451 3.21744 4.35364 0.050797 -0.033465 0.001100 9.20524 3.18990 11.41077 1.080475 -0.321175 -1.734545 6.96219 3.95791 4.55639 -0.041183 0.012478 0.014650 6.86671 4.25530 12.05170 0.005520 -0.014517 -0.007100 7.37668 0.95853 8.42851 -0.089245 0.025804 0.082705 6.49381 0.97187 15.25323 0.043311 -0.037881 -0.000468 4.93530 1.82047 7.91530 0.074777 0.015187 0.089067 3.81396 1.44650 15.49426 -0.034367 0.067278 0.011346 5.38295 4.77343 2.47535 -0.004974 -0.003062 -0.006435 5.71103 5.65066 10.26152 -0.200744 0.066119 -0.344588 8.03299 6.78748 5.88898 -0.033171 0.040972 0.002065 8.21171 7.01568 13.71820 0.024050 -0.028098 -0.094969 6.36138 7.17899 2.51733 0.011731 0.019619 0.012300 6.30128 8.10329 9.62575 -0.003337 0.129523 -0.041295 8.65088 9.21306 6.59520 0.010936 -0.022661 0.021670 8.62064 9.55022 13.91962 0.069347 -0.049206 -0.030887 9.58184 8.14126 4.28272 0.060823 -0.026057 0.015926 9.10970 8.08260 11.38462 -0.702237 0.496005 1.674912 7.06457 8.87128 4.48811 -0.055793 0.041572 -0.001739 6.74349 8.83791 12.16712 -0.013340 -0.031525 -0.033976 7.54638 6.06967 8.42733 -0.024840 -0.007127 -0.003358 6.58294 5.58872 15.17090 0.273808 0.089771 -0.469444 5.05150 6.64868 7.82851 0.008889 0.023194 -0.044346 4.18395 5.73724 15.88659 0.181056 -0.096441 0.055129 5.48930 3.34276 16.19525 0.048207 -0.134285 -0.057555 5.25727 2.57925 13.61764 -0.084634 -0.012431 -0.057329 8.08503 7.57713 16.36236 -0.062325 -0.087399 0.048686 1.19534 3.56666 15.75523 0.003274 -0.031935 0.001886 1.78366 6.32991 14.83772 0.123200 -0.012734 -0.016432 6.29259 5.18320 17.77630 -0.219321 0.308176 0.135019 3.93853 6.10585 18.51056 -0.366149 0.285255 0.295130 0.98784 1.10046 2.51593 0.003527 -0.014420 -0.013643 1.92887 2.91052 1.70251 0.007712 -0.014698 -0.006149 0.91756 5.97300 2.56970 0.009997 0.008748 -0.011585 2.02938 7.68826 1.66312 0.000523 -0.016583 0.004945 5.75480 0.82636 2.53414 0.003856 -0.012878 -0.028089 6.69750 2.58163 1.68004 0.000145 -0.010634 0.001534 5.75744 5.69562 2.54052 0.013181 0.015601 -0.011600 6.75099 7.43171 1.66419 0.004712 -0.020406 0.004947 5.99251 2.19538 13.08900 -0.005334 -0.004227 -0.034082 0.76045 0.12985 14.49884 -0.012054 -0.000444 -0.000168 7.50725 8.35297 16.28420 -0.015073 0.019286 -0.037815 1.45623 2.62327 15.80310 0.015211 0.032342 0.004828 1.27574 5.94560 15.57247 0.045766 -0.011560 0.168164 7.26388 5.24223 17.78808 0.004334 0.093462 -0.051700 4.89021 6.11627 18.70398 0.143396 -0.080930 0.289413 3.91985 6.40479 17.58038 -0.405999 0.061881 0.143460 ----------------------------------------------------------------------------------- total drift: 0.040519 0.065202 0.058663 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.6762230802 eV energy without entropy= -846.6878189303 energy(sigma->0) = -846.68008836 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.988 0.504 2.123 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.156 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 2.074 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.513 2.118 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 1.031 0.556 2.223 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.948 0.472 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 1.936 29 0.624 0.958 0.475 2.058 30 0.629 0.982 0.499 2.109 31 0.621 0.961 0.486 2.068 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.977 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 3.004 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.009 0.006 4.253 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 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 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.950 0.006 4.197 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 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 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.972 0.008 4.223 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 2.977 0.005 4.211 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.950 0.005 4.188 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 2.977 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.240 2.992 0.006 4.238 93 1.231 3.007 0.005 4.242 94 1.235 2.968 0.005 4.209 95 1.233 2.999 0.005 4.238 96 1.244 2.985 0.010 4.239 97 1.243 2.957 0.011 4.210 98 1.245 2.958 0.011 4.214 99 1.242 2.964 0.010 4.216 100 1.241 2.964 0.010 4.216 101 1.251 2.941 0.016 4.208 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.157 0.006 0.000 0.163 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.13 239.35 16.12 363.60 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): 1061.212 User time (sec): 874.482 System time (sec): 186.731 Elapsed time (sec): 1061.533 Maximum memory used (kb): 943100. Average memory used (kb): N/A Minor page faults: 297468 Major page faults: 0 Voluntary context switches: 22525