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 17:38:49 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 1.64 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 0.335 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 0.821 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 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.574 0.509 0.696- 95 1.63 92 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 0.300 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 0.149 0.071 0.637- 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 0.784 0.202 0.556- 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 1.57 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 0.667 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 1.64 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 0.842 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 0.675 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 0.649 0.633- 114 0.97 10 1.63 100 0.646 0.530 0.759- 115 0.97 31 1.65 101 0.405 0.629 0.790- 116 0.97 117 0.99 102 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 0.130 0.610 0.664- 99 0.97 115 0.746 0.537 0.760- 100 0.97 116 0.502 0.626 0.799- 101 0.97 117 0.403 0.657 0.749- 101 0.99 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 0.300286830 0.087037790 0.608146150 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343100940 0.345106000 0.536121060 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335448110 0.590371410 0.618640880 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345552690 0.837007750 0.539381170 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812684540 0.123647440 0.617277670 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837257040 0.354172640 0.536015270 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820548170 0.656411850 0.650330810 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840616660 0.857013480 0.544813700 0.965920590 0.387862820 0.650990580 0.540482170 0.215264400 0.648713020 0.573642250 0.509338700 0.696020710 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.299678120 0.184937470 0.551290550 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356744280 0.436205310 0.594587680 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196910970 0.406906010 0.513392960 0.265553040 0.071117070 0.356231120 0.148527740 0.071164740 0.636523380 0.012226590 0.145558030 0.336063180 0.895608760 0.232258300 0.658867920 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385938200 0.688235700 0.565626880 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374818190 0.944304310 0.591086830 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186277940 0.858810210 0.519330150 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925224450 0.538718840 0.679641620 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784496280 0.201964780 0.556392100 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.922926930 0.429308890 0.585840000 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704648580 0.436645300 0.514412070 0.757023620 0.098367930 0.359767150 0.666526600 0.099857160 0.651109950 0.506479600 0.186823210 0.337860890 0.391491860 0.148232600 0.661441860 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.842318040 0.719943050 0.585537260 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884693620 0.979987150 0.594148340 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.692004080 0.907002470 0.519332870 0.774439330 0.622893030 0.359716800 0.675416540 0.574035920 0.647744860 0.518404930 0.682313640 0.334156250 0.429071160 0.588636950 0.678123260 0.562870760 0.342754290 0.691406750 0.539827360 0.265111350 0.581364620 0.829803820 0.777809860 0.698467540 0.122568480 0.365973410 0.672540610 0.182669230 0.649483860 0.633155510 0.646357840 0.530030590 0.759169550 0.404890830 0.628541210 0.789982620 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 0.615033220 0.225417340 0.558778920 0.078281030 0.013404430 0.618878510 0.770245780 0.857248130 0.695094110 0.149372230 0.269175970 0.674553550 0.130028600 0.610324120 0.664429780 0.746099310 0.537496410 0.759692070 0.502256340 0.626292550 0.798578900 0.403164440 0.656887550 0.749334410 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 0.30028683 0.08703779 0.60814615 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34310094 0.34510600 0.53612106 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33544811 0.59037141 0.61864088 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34555269 0.83700775 0.53938117 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81268454 0.12364744 0.61727767 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83725704 0.35417264 0.53601527 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82054817 0.65641185 0.65033081 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84061666 0.85701348 0.54481370 0.96592059 0.38786282 0.65099058 0.54048217 0.21526440 0.64871302 0.57364225 0.50933870 0.69602071 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29967812 0.18493747 0.55129055 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35674428 0.43620531 0.59458768 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19691097 0.40690601 0.51339296 0.26555304 0.07111707 0.35623112 0.14852774 0.07116474 0.63652338 0.01222659 0.14555803 0.33606318 0.89560876 0.23225830 0.65886792 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38593820 0.68823570 0.56562688 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37481819 0.94430431 0.59108683 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18627794 0.85881021 0.51933015 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92522445 0.53871884 0.67964162 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78449628 0.20196478 0.55639210 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92292693 0.42930889 0.58584000 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70464858 0.43664530 0.51441207 0.75702362 0.09836793 0.35976715 0.66652660 0.09985716 0.65110995 0.50647960 0.18682321 0.33786089 0.39149186 0.14823260 0.66144186 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84231804 0.71994305 0.58553726 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88469362 0.97998715 0.59414834 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69200408 0.90700247 0.51933287 0.77443933 0.62289303 0.35971680 0.67541654 0.57403592 0.64774486 0.51840493 0.68231364 0.33415625 0.42907116 0.58863695 0.67812326 0.56287076 0.34275429 0.69140675 0.53982736 0.26511135 0.58136462 0.82980382 0.77780986 0.69846754 0.12256848 0.36597341 0.67254061 0.18266923 0.64948386 0.63315551 0.64635784 0.53003059 0.75916955 0.40489083 0.62854121 0.78998262 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 0.61503322 0.22541734 0.55877892 0.07828103 0.01340443 0.61887851 0.77024578 0.85724813 0.69509411 0.14937223 0.26917597 0.67455355 0.13002860 0.61032412 0.66442978 0.74609931 0.53749641 0.75969207 0.50225634 0.62629255 0.79857890 0.40316444 0.65688755 0.74933441 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.92609096 0.84812408 14.24745340 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34328535 3.36282330 12.56007263 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.26871373 5.75276794 14.49332057 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36717599 8.15607136 12.63644945 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.91905822 1.20486022 14.46138372 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15850052 3.45117154 12.55759422 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99568394 6.39628712 15.23574211 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19123773 8.35101359 12.76372102 9.41223932 3.77945943 15.25119899 5.26663122 2.09760520 15.19784104 5.58975365 4.96315928 16.30615047 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.92015950 1.80208989 12.91545859 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47623042 4.25052413 13.92980990 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91876350 3.96502237 12.02760598 2.58763380 0.69298749 8.34566869 1.44730183 0.69345200 14.91226606 0.11913981 1.41836402 7.87318064 8.72709835 2.26319920 15.43574679 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76070532 6.70638890 13.25132554 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65234839 9.20160337 13.84779311 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81515186 8.36852151 12.16670057 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01568311 5.24944877 15.92242639 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64438279 1.96800945 13.03497607 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.99329534 4.18332320 13.72487205 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86632125 4.25481153 12.05148136 7.37668040 0.95852859 8.42850966 6.49484848 0.97304012 15.25399555 4.93529930 1.82046514 7.91529682 3.81482196 1.44442589 15.49604823 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.20781652 7.01535546 13.71777956 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62073774 9.54930839 13.91951718 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74310920 8.83812231 12.16676429 7.54638465 6.06966901 8.42733008 6.58147490 5.59358970 15.17515930 5.05150353 6.64868245 7.82850569 4.18100669 5.73586680 15.88685474 5.48479280 3.33990748 16.19805609 5.26025054 2.58332983 13.62002428 8.08587396 7.57922817 16.36347402 1.19434649 3.56616202 15.75606620 1.77998743 6.32877857 14.83336468 6.29831763 5.16478768 17.78558128 3.94538581 6.12470668 18.50746003 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 5.99308051 2.19653869 13.09089373 0.76279541 0.13061706 14.49888769 7.50552136 8.35330010 16.28444238 1.45553081 2.62293679 15.80322471 1.26704029 5.94719353 15.56604827 7.27023043 5.23753702 17.79782271 4.89414650 6.10279502 18.70885092 3.92856332 6.40092249 17.55516677 -------------------------------------------------------------------------------------------------------- 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 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. 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) : 0.4237340E+04 (-0.2386715E+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 = 46142.43095332 -Hartree energ DENC = -76246.08724592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18238194 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00069288 eigenvalues EBANDS = -1932.24561761 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.33969525 eV energy without entropy = 4237.34038813 energy(sigma->0) = 4237.33992621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4666141E+04 (-0.4569623E+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 = 46142.43095332 -Hartree energ DENC = -76246.08724592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18238194 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02582566 eigenvalues EBANDS = -6598.41315730 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.80132591 eV energy without entropy = -428.82715156 energy(sigma->0) = -428.80993446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140406E+03 (-0.5117929E+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 = 46142.43095332 -Hartree energ DENC = -76246.08724592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18238194 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01188660 eigenvalues EBANDS = -7112.43985842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.84196608 eV energy without entropy = -942.85385268 energy(sigma->0) = -942.84592828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231673E+02 (-0.1227040E+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 = 46142.43095332 -Hartree energ DENC = -76246.08724592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18238194 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01185473 eigenvalues EBANDS = -7124.75655354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.15869307 eV energy without entropy = -955.17054780 energy(sigma->0) = -955.16264464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4058700E+00 (-0.4053312E+00) number of electron 559.9999881 magnetization augmentation part 51.8934800 magnetization Broyden mixing: rms(total) = 0.81263E+01 rms(broyden)= 0.81207E+01 rms(prec ) = 0.84379E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -76246.08724592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.18238194 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01184398 eigenvalues EBANDS = -7125.16241280 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.56456308 eV energy without entropy = -955.57640706 energy(sigma->0) = -955.56851108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080936E+03 (-0.4705630E+02) number of electron 559.9999906 magnetization augmentation part 42.2536898 magnetization Broyden mixing: rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01 rms(prec ) = 0.37960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -77549.91847430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.10196819 PAW double counting = 45917.35942856 -45520.73174100 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5773.44182792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.47092633 eV energy without entropy = -847.48252216 energy(sigma->0) = -847.47479161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4602855E+00 (-0.1442216E+01) number of electron 559.9999907 magnetization augmentation part 41.5734768 magnetization Broyden mixing: rms(total) = 0.14604E+01 rms(broyden)= 0.14602E+01 rms(prec ) = 0.14884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.2785 1.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -77758.04466575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26014346 PAW double counting = 65594.54085146 -65197.59240067 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5576.33428950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01064083 eV energy without entropy = -847.02223668 energy(sigma->0) = -847.01450612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3320856E+00 (-0.9564005E-01) number of electron 559.9999907 magnetization augmentation part 41.7842118 magnetization Broyden mixing: rms(total) = 0.59375E+00 rms(broyden)= 0.59374E+00 rms(prec ) = 0.61100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 1.0863 1.0863 2.5008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -77854.81278555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.21603674 PAW double counting = 75619.29327003 -75222.40940787 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5483.12538872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67855520 eV energy without entropy = -846.69015105 energy(sigma->0) = -846.68242049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4630873E-01 (-0.4069979E-01) number of electron 559.9999907 magnetization augmentation part 41.7106069 magnetization Broyden mixing: rms(total) = 0.85556E-01 rms(broyden)= 0.85510E-01 rms(prec ) = 0.96193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 2.5207 1.0382 1.0382 1.4115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -77978.96093824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10956461 PAW double counting = 83468.15609998 -83071.84195759 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5364.25473541 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63224647 eV energy without entropy = -846.64384233 energy(sigma->0) = -846.63611175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5448555E-02 (-0.7373379E-02) number of electron 559.9999907 magnetization augmentation part 41.6665493 magnetization Broyden mixing: rms(total) = 0.59537E-01 rms(broyden)= 0.59507E-01 rms(prec ) = 0.67779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 2.5538 1.6523 1.0262 1.0262 0.6431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78002.56132204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67072157 PAW double counting = 83030.93246186 -82634.58176948 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5341.25750712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63769502 eV energy without entropy = -846.64929088 energy(sigma->0) = -846.64156031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.8155095E-03 (-0.6640810E-03) number of electron 559.9999907 magnetization augmentation part 41.6803763 magnetization Broyden mixing: rms(total) = 0.34351E-01 rms(broyden)= 0.34348E-01 rms(prec ) = 0.43207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.5062 2.2188 1.0346 1.0346 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78013.07723411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77057583 PAW double counting = 82828.51861672 -82432.08745407 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5330.92110406 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63687951 eV energy without entropy = -846.64847537 energy(sigma->0) = -846.64074480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3728094E-03 (-0.7139948E-03) number of electron 559.9999907 magnetization augmentation part 41.6805740 magnetization Broyden mixing: rms(total) = 0.11981E-01 rms(broyden)= 0.11969E-01 rms(prec ) = 0.21184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 2.9287 2.5218 1.1427 1.1427 0.9012 0.9195 0.9195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78030.39009128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91443761 PAW double counting = 82504.24165281 -82107.74471879 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5313.81825284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63725232 eV energy without entropy = -846.64884818 energy(sigma->0) = -846.64111761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.2942955E-02 (-0.4442567E-03) number of electron 559.9999907 magnetization augmentation part 41.6858747 magnetization Broyden mixing: rms(total) = 0.13704E-01 rms(broyden)= 0.13699E-01 rms(prec ) = 0.17911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 3.1234 2.5437 1.1358 1.1358 1.1440 1.1440 0.8929 0.8929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78043.30786132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98512948 PAW double counting = 82398.98250808 -82002.43457785 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5301.02511384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64019528 eV energy without entropy = -846.65179114 energy(sigma->0) = -846.64406057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3990547E-02 (-0.3042005E-03) number of electron 559.9999907 magnetization augmentation part 41.6857458 magnetization Broyden mixing: rms(total) = 0.97009E-02 rms(broyden)= 0.96924E-02 rms(prec ) = 0.12577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 3.4375 2.4684 2.0811 1.1291 1.1291 1.0327 0.9158 1.0086 1.0086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78050.93872243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01153987 PAW double counting = 82444.64553941 -82048.09442223 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5293.42784061 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64418583 eV energy without entropy = -846.65578168 energy(sigma->0) = -846.64805111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4608085E-02 (-0.1124994E-03) number of electron 559.9999907 magnetization augmentation part 41.6834369 magnetization Broyden mixing: rms(total) = 0.34644E-02 rms(broyden)= 0.34584E-02 rms(prec ) = 0.55171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7039 4.7729 2.7535 2.4967 1.0863 1.0863 1.0735 1.0735 0.9080 0.9080 0.8802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78059.32879689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04760561 PAW double counting = 82540.49611012 -82143.95353103 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5285.06990189 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64879391 eV energy without entropy = -846.66038977 energy(sigma->0) = -846.65265920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2422694E-02 (-0.4636411E-04) number of electron 559.9999907 magnetization augmentation part 41.6821260 magnetization Broyden mixing: rms(total) = 0.38114E-02 rms(broyden)= 0.38101E-02 rms(prec ) = 0.45047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7178 5.3297 2.8203 2.4774 1.0331 1.0331 1.0276 1.0276 1.2121 1.1088 0.8938 0.9325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78064.10163057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05459444 PAW double counting = 82564.26113850 -82167.72277292 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5280.30226623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65121660 eV energy without entropy = -846.66281246 energy(sigma->0) = -846.65508189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1125464E-02 (-0.2273639E-04) number of electron 559.9999907 magnetization augmentation part 41.6821853 magnetization Broyden mixing: rms(total) = 0.25447E-02 rms(broyden)= 0.25428E-02 rms(prec ) = 0.30237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7096 5.6207 2.8039 2.4595 1.0072 1.0072 1.2487 1.2487 1.3082 1.0516 1.0516 0.8539 0.8539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78065.35161245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04948710 PAW double counting = 82547.59526486 -82151.05771356 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5279.04748818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65234207 eV energy without entropy = -846.66393793 energy(sigma->0) = -846.65620735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.6952151E-03 (-0.3151539E-05) number of electron 559.9999907 magnetization augmentation part 41.6824977 magnetization Broyden mixing: rms(total) = 0.13692E-02 rms(broyden)= 0.13690E-02 rms(prec ) = 0.17648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8598 6.8136 3.1660 2.5046 2.5046 0.9716 0.9716 1.1813 1.1813 0.8890 1.0282 1.0282 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78066.01938865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04611426 PAW double counting = 82536.40741550 -82139.87018166 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5278.37671690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65303728 eV energy without entropy = -846.66463314 energy(sigma->0) = -846.65690257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.6048266E-03 (-0.4016634E-05) number of electron 559.9999907 magnetization augmentation part 41.6828258 magnetization Broyden mixing: rms(total) = 0.73062E-03 rms(broyden)= 0.72994E-03 rms(prec ) = 0.88732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 7.0831 3.4090 2.5818 2.4985 0.9923 0.9923 1.2085 1.2085 1.0222 1.0222 0.8709 0.8709 1.0862 1.0862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78066.78897914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04339408 PAW double counting = 82529.93821346 -82133.40192683 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5277.60406385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65364211 eV energy without entropy = -846.66523797 energy(sigma->0) = -846.65750740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.1063010E-03 (-0.3083535E-05) number of electron 559.9999907 magnetization augmentation part 41.6825739 magnetization Broyden mixing: rms(total) = 0.63545E-03 rms(broyden)= 0.63433E-03 rms(prec ) = 0.71605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8160 7.3306 3.5684 2.7910 2.4819 1.2540 1.2540 0.9882 0.9882 1.1885 0.9306 0.9306 1.0537 0.9631 0.8624 0.6547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78066.94310965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04593876 PAW double counting = 82531.34409698 -82134.80789141 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5277.45250326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65374841 eV energy without entropy = -846.66534427 energy(sigma->0) = -846.65761370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4410144E-04 (-0.3167861E-06) number of electron 559.9999907 magnetization augmentation part 41.6826846 magnetization Broyden mixing: rms(total) = 0.56986E-03 rms(broyden)= 0.56982E-03 rms(prec ) = 0.61767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8348 7.4729 3.8153 2.8122 2.4573 1.7521 0.9733 0.9733 1.2158 1.2158 0.9749 0.9749 1.0568 1.0568 0.8626 0.8717 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78066.99944807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04611755 PAW double counting = 82530.78164615 -82134.24437172 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5277.39745660 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65379251 eV energy without entropy = -846.66538837 energy(sigma->0) = -846.65765780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2367626E-04 (-0.2132553E-06) number of electron 559.9999907 magnetization augmentation part 41.6827270 magnetization Broyden mixing: rms(total) = 0.26189E-03 rms(broyden)= 0.26179E-03 rms(prec ) = 0.29453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9067 7.8933 4.6947 2.9386 2.4978 2.2392 0.9901 0.9901 1.1954 1.1954 1.0328 1.0328 1.0432 1.0432 0.8526 0.8526 0.9613 0.9613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78067.04599530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04661077 PAW double counting = 82533.20150926 -82136.66356580 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5277.35209529 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65381619 eV energy without entropy = -846.66541205 energy(sigma->0) = -846.65768147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7814400E-05 (-0.1639044E-06) number of electron 559.9999907 magnetization augmentation part 41.6827270 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46142.43095332 -Hartree energ DENC = -78067.09607574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04735773 PAW double counting = 82533.77701121 -82137.23883261 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5277.30300478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65382400 eV energy without entropy = -846.66541986 energy(sigma->0) = -846.65768929 -------------------------------------------------------------------------------------------------------- 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 -90.3213 2 -90.3033 3 -90.2371 4 -89.9538 5 -90.0695 6 -90.2220 7 -90.4238 8 -90.1811 9 -90.2428 10 -90.2314 11 -89.9286 12 -90.4520 13 -90.2102 14 -90.3519 15 -90.4574 16 -90.2850 17 -91.1890 18 -89.9675 19 -90.3967 20 -90.1934 21 -90.4750 22 -90.2423 23 -90.1732 24 -90.6796 25 -89.9491 26 -90.5860 27 -90.1883 28 -91.2241 29 -90.8089 30 -90.6161 31 -90.6270 32 -75.4437 33 -76.3483 34 -76.1539 35 -76.0411 36 -76.4542 37 -76.1270 38 -76.1447 39 -75.9060 40 -76.0614 41 -76.2434 42 -76.0702 43 -75.7570 44 -76.2014 45 -76.3421 46 -76.2048 47 -76.7652 48 -75.4692 49 -75.9871 50 -76.1042 51 -76.1826 52 -76.4257 53 -76.1917 54 -76.1619 55 -76.2107 56 -76.0507 57 -76.3263 58 -76.0517 59 -76.3621 60 -76.1211 61 -76.0725 62 -76.5706 63 -75.4735 64 -76.5117 65 -76.1360 66 -76.9376 67 -76.5065 68 -76.4300 69 -76.1184 70 -76.6086 71 -76.0725 72 -76.3701 73 -76.0566 74 -76.5456 75 -76.2757 76 -76.7816 77 -76.2924 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.026127 0.106421 0.050153 3.62532 1.19678 7.19420 -0.072915 -0.051501 -0.081240 2.92609 0.84812 14.24745 -0.003506 0.006491 -0.033840 0.96230 3.86229 3.50492 -0.005611 -0.034536 -0.027155 0.89405 3.71081 10.83523 -0.161866 0.490971 -0.675978 3.40850 3.60253 5.35461 -0.014694 0.020274 -0.085044 3.34329 3.36282 12.56007 0.114790 0.051893 0.048381 1.23929 6.13935 8.94711 -0.103417 -0.188431 0.222066 3.68274 6.07182 7.18273 -0.027320 -0.001199 0.036175 3.26871 5.75277 14.49332 0.094259 -0.073608 0.081383 1.08982 8.71998 3.43246 -0.000958 -0.011692 -0.042371 0.84398 8.52481 10.85858 0.445386 -0.320153 -0.024276 3.48793 8.48349 5.35145 -0.014533 -0.033639 -0.090340 3.36718 8.15607 12.63645 0.033353 0.033144 -0.021171 6.07189 1.67656 9.05853 0.022002 -0.041455 -0.214910 8.45604 0.95268 7.21879 0.068644 -0.032057 -0.114419 7.91906 1.20486 14.46138 0.042440 -0.022925 -0.018366 5.79779 3.58460 3.47826 0.035414 -0.017777 -0.019539 5.83046 4.12716 10.79817 -0.265265 0.858031 -0.185190 8.23616 3.37556 5.37470 0.018213 0.060724 -0.089546 8.15850 3.45117 12.55759 0.024615 0.022079 0.039286 6.14379 6.60354 9.02142 -0.062152 -0.086528 0.109548 8.51838 5.88055 7.14556 0.060286 0.022665 0.023699 7.99568 6.39629 15.23574 -0.009648 -0.066496 -0.057255 5.86898 8.46188 3.45629 0.038012 -0.001713 -0.000517 5.73321 9.00119 10.85066 0.395221 -0.668169 0.625071 8.33456 8.27454 5.30321 0.004531 0.002703 -0.113848 8.19124 8.35101 12.76372 0.007607 0.119482 -0.052408 9.41224 3.77946 15.25120 0.053594 -0.053727 -0.083834 5.26663 2.09761 15.19784 -0.005729 -0.079506 -0.080633 5.58975 4.96316 16.30615 0.043804 0.018688 -0.258165 0.68013 0.15666 2.41968 -0.010277 -0.017163 0.018842 0.77674 0.28839 10.27115 -0.087785 -0.041430 0.035422 2.92021 2.35439 6.28671 0.005027 0.004655 0.038575 2.92016 1.80209 12.91546 -0.021440 0.097178 -0.017639 1.48725 2.62644 2.51923 0.005703 0.038899 0.011637 1.50449 2.70336 9.72062 -0.028996 -0.177643 -0.085169 4.05737 4.77897 6.27447 0.023970 -0.072962 -0.007900 3.47623 4.25052 13.92981 0.043601 -0.073670 0.050676 4.51547 3.01862 4.31122 0.029750 -0.022375 0.012712 4.35234 3.66185 11.25916 -0.493935 -0.693592 1.193984 2.15280 4.25210 4.55288 -0.037866 0.019823 0.020531 1.91876 3.96502 12.02761 0.001642 0.013807 0.027377 2.58763 0.69299 8.34567 0.018168 -0.005390 -0.009413 1.44730 0.69345 14.91227 -0.011160 -0.029708 -0.017743 0.11914 1.41836 7.87318 -0.029302 0.021728 -0.012543 8.72710 2.26320 15.43575 -0.041943 0.018562 0.029200 0.47749 5.07869 2.56876 -0.005410 -0.015500 0.025572 0.67346 5.14452 10.10211 -0.274824 0.155435 -0.453070 2.98699 7.24018 6.28258 -0.013474 0.049128 -0.007662 3.76071 6.70639 13.25133 -0.031563 0.058889 0.011291 1.59822 7.43957 2.49717 0.003199 0.001192 0.020855 1.38621 7.59228 9.65365 -0.056370 0.122757 -0.031863 4.09230 9.67716 6.28416 0.020007 -0.024360 0.025915 3.65235 9.20160 13.84779 -0.028989 -0.094219 -0.014105 4.62673 7.89546 4.34654 0.012649 0.004017 0.031326 4.26854 8.48829 11.32903 0.213427 -0.028383 -0.100303 2.25809 9.11915 4.50065 -0.017106 0.026403 0.032023 1.81515 8.36852 12.16670 0.017838 0.003224 0.034533 2.68258 5.63446 8.39551 0.063645 0.018850 -0.068609 0.26254 6.26723 7.65904 -0.014932 0.058554 -0.080990 9.01568 5.24945 15.92243 0.042471 -0.059317 0.060850 5.41966 9.63397 2.44706 0.011222 -0.015468 0.011990 5.59094 0.79048 10.34187 0.076731 -0.057798 0.252951 7.94797 1.90773 6.00750 -0.025352 0.021837 0.043776 7.64438 1.96801 13.03498 -0.003952 0.050601 0.001977 6.32127 2.31611 2.53522 -0.016938 0.022722 0.009775 6.40232 3.17232 9.60885 0.084990 -0.056774 0.196789 8.54868 4.34355 6.64167 -0.013430 -0.089348 -0.032943 8.99330 4.18332 13.72487 0.019935 0.005292 0.025957 9.48451 3.21744 4.35364 0.050094 -0.033666 0.002582 9.20524 3.18990 11.41077 1.089428 -0.323347 -1.745280 6.96219 3.95791 4.55639 -0.040431 0.012394 0.016222 6.86632 4.25481 12.05148 0.007560 -0.012699 -0.005545 7.37668 0.95853 8.42851 -0.089626 0.025980 0.083853 6.49485 0.97304 15.25400 0.039842 -0.066371 -0.005266 4.93530 1.82047 7.91530 0.075099 0.015384 0.090185 3.81482 1.44443 15.49605 -0.047025 0.055095 0.004759 5.38295 4.77343 2.47535 -0.004975 -0.003471 -0.005237 5.71103 5.65066 10.26152 -0.201509 0.065137 -0.343388 8.03299 6.78748 5.88898 -0.032983 0.040169 0.003613 8.20782 7.01536 13.71778 0.041170 -0.024214 -0.093784 6.36138 7.17899 2.51733 0.011620 0.019888 0.013498 6.30128 8.10329 9.62575 -0.003583 0.129135 -0.040986 8.65088 9.21306 6.59520 0.011105 -0.022037 0.023192 8.62074 9.54931 13.91952 0.066515 -0.048949 -0.034762 9.58184 8.14126 4.28272 0.060051 -0.026318 0.017493 9.10970 8.08260 11.38462 -0.703503 0.491187 1.675877 7.06457 8.87128 4.48811 -0.054993 0.041452 -0.000133 6.74311 8.83812 12.16676 -0.009653 -0.031119 -0.029747 7.54638 6.06967 8.42733 -0.025202 -0.007079 -0.002030 6.58147 5.59359 15.17516 0.196603 0.049128 -0.388110 5.05150 6.64868 7.82851 0.009264 0.023108 -0.043118 4.18101 5.73587 15.88685 0.175435 -0.086365 0.085275 5.48479 3.33991 16.19806 0.042408 -0.065139 -0.077966 5.26025 2.58333 13.62002 -0.098884 -0.021702 -0.055533 8.08587 7.57923 16.36347 -0.057361 -0.076868 0.043565 1.19435 3.56616 15.75607 0.003345 -0.020141 -0.003352 1.77999 6.32878 14.83336 0.160313 -0.019502 -0.019479 6.29832 5.16479 17.78558 -0.271763 0.319441 -0.019604 3.94539 6.12471 18.50746 -0.502659 0.425109 -0.258099 0.98784 1.10046 2.51593 0.003509 -0.014489 -0.013929 1.92887 2.91052 1.70251 0.007696 -0.014815 -0.006542 0.91756 5.97300 2.56970 0.010046 0.008898 -0.011876 2.02938 7.68826 1.66312 0.000536 -0.016624 0.004432 5.75480 0.82636 2.53414 0.003839 -0.012939 -0.028400 6.69750 2.58163 1.68004 0.000125 -0.010757 0.001068 5.75744 5.69562 2.54052 0.013214 0.015744 -0.011902 6.75099 7.43171 1.66419 0.004645 -0.020446 0.004408 5.99308 2.19654 13.09089 0.004519 -0.010863 -0.043713 0.76280 0.13062 14.49889 -0.008580 0.008096 0.009121 7.50552 8.35330 16.28444 -0.009202 0.016918 -0.031977 1.45553 2.62294 15.80322 0.013753 0.025974 0.005263 1.26704 5.94719 15.56605 0.052305 -0.017158 0.172519 7.27023 5.23754 17.79782 -0.081072 0.090725 -0.085314 4.89415 6.10280 18.70885 0.193041 -0.045092 0.212854 3.92856 6.40092 17.55517 -0.313691 -0.093697 0.784989 ----------------------------------------------------------------------------------- total drift: 0.041349 0.070590 0.055016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.6538240034 eV energy without entropy= -846.6654198607 energy(sigma->0) = -846.65768929 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.988 0.505 2.124 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 0.605 0.926 0.473 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.963 0.488 2.072 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 0.982 0.513 2.117 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 0.557 2.224 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 2.080 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.937 29 0.624 0.958 0.475 2.057 30 0.629 0.983 0.500 2.111 31 0.620 0.955 0.480 2.055 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.004 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.233 2.978 0.005 4.217 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 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.986 0.006 4.227 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 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.956 0.007 4.204 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 2.978 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.239 2.990 0.006 4.236 93 1.231 3.007 0.005 4.242 94 1.235 2.969 0.005 4.210 95 1.233 2.998 0.005 4.237 96 1.245 2.985 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.958 0.011 4.214 99 1.242 2.963 0.010 4.216 100 1.241 2.960 0.010 4.211 101 1.251 2.935 0.015 4.201 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 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 0.150 0.006 0.000 0.156 116 0.157 0.006 0.000 0.163 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.12 239.33 16.12 363.58 total amount of memory used by VASP MPI-rank0 426159. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12093. 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): 1047.504 User time (sec): 851.632 System time (sec): 195.871 Elapsed time (sec): 1047.737 Maximum memory used (kb): 943300. Average memory used (kb): N/A Minor page faults: 296785 Major page faults: 0 Voluntary context switches: 22976