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 2025.06.30 22:52:48 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 0.303 0.088 0.609- 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 0.347 0.536- 43 1.64 39 1.64 35 1.65 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 0.327 0.592 0.617- 39 1.62 51 1.65 99 1.65 94 1.69 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 59 1.63 88 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 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 0.353 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 0.819 0.657 0.651- 92 1.63 97 1.63 82 1.66 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 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.543 0.213 0.649- 78 1.62 95 1.62 96 1.65 76 1.66 31 0.572 0.509 0.701- 95 1.67 92 1.67 100 1.75 94 1.82 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 0.302 0.187 0.552- 3 1.64 7 1.65 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 0.438 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 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.152 0.071 0.638- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.658- 17 1.65 29 1.68 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.377 0.687 0.563- 14 1.62 10 1.65 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 0.185 0.865 0.520- 12 1.63 14 1.63 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 0.924 0.538 0.679- 29 1.67 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 0.200 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 0.921 0.428 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 0.704 0.436 0.515- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.662- 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 0.835 0.718 0.585- 28 1.65 24 1.66 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 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 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.672 0.579 0.651- 24 1.63 31 1.67 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.416 0.598 0.679- 10 1.69 31 1.82 95 0.567 0.339 0.694- 30 1.62 31 1.67 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.168 0.645 0.627- 114 0.98 10 1.65 100 0.670 0.498 0.764- 115 0.99 31 1.75 101 0.411 0.657 0.783- 116 1.04 117 1.06 102 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 0.227 0.560- 96 0.98 111 0.082 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.270 0.675- 98 0.98 114 0.120 0.613 0.661- 99 0.98 115 0.767 0.525 0.770- 100 0.99 116 0.493 0.610 0.803- 101 1.04 117 0.372 0.682 0.742- 101 1.06 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 0.303142470 0.088399010 0.608961700 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343308060 0.346831310 0.536345990 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.327356630 0.592192410 0.617375720 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.343751800 0.839856660 0.538966420 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813786260 0.121382350 0.616717890 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836630750 0.352809240 0.535890520 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.818819900 0.656911140 0.651064110 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839577560 0.855675070 0.544627280 0.965186660 0.386808900 0.650725400 0.543262760 0.213387170 0.649320310 0.572053390 0.509009960 0.701364940 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.301807220 0.186872530 0.552244650 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357229070 0.437715230 0.594831550 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196386430 0.406745150 0.513606260 0.265553040 0.071117070 0.356231120 0.151696880 0.071174230 0.637500720 0.012226590 0.145558030 0.336063180 0.896644220 0.230045430 0.658271540 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.377211550 0.687225920 0.562885850 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375452540 0.944221430 0.591466990 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.184979900 0.864632760 0.519580950 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.923840250 0.538359600 0.678969840 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.783984950 0.200435700 0.555998190 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920842490 0.428075530 0.585867400 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704110650 0.435799460 0.514525420 0.757023620 0.098367930 0.359767150 0.668188090 0.097642680 0.650910070 0.506479600 0.186823210 0.337860890 0.393199030 0.149974710 0.662283470 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.834559620 0.718200900 0.585411180 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886390160 0.977812220 0.593563580 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691474260 0.906702680 0.519222220 0.774439330 0.622893030 0.359716800 0.671560270 0.578615080 0.651097820 0.518404930 0.682313640 0.334156250 0.416231450 0.597642100 0.679184830 0.566931160 0.339072760 0.693812840 0.541707880 0.268598750 0.582931390 0.828710180 0.778902350 0.698659180 0.121146900 0.366121390 0.673412010 0.167855840 0.645405820 0.626605250 0.670089960 0.498443680 0.763791760 0.411420530 0.656810730 0.782936250 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 0.614758140 0.227388190 0.559811580 0.081860150 0.014153570 0.619162810 0.767714260 0.857109030 0.694722780 0.148679660 0.269682740 0.674980090 0.120464100 0.612594680 0.660883970 0.767302330 0.525279990 0.770120490 0.493451200 0.609581670 0.803263700 0.371765620 0.681625540 0.742010220 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 0.30314247 0.08839901 0.60896170 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34330806 0.34683131 0.53634599 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.32735663 0.59219241 0.61737572 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34375180 0.83985666 0.53896642 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81378626 0.12138235 0.61671789 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83663075 0.35280924 0.53589052 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81881990 0.65691114 0.65106411 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83957756 0.85567507 0.54462728 0.96518666 0.38680890 0.65072540 0.54326276 0.21338717 0.64932031 0.57205339 0.50900996 0.70136494 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30180722 0.18687253 0.55224465 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35722907 0.43771523 0.59483155 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19638643 0.40674515 0.51360626 0.26555304 0.07111707 0.35623112 0.15169688 0.07117423 0.63750072 0.01222659 0.14555803 0.33606318 0.89664422 0.23004543 0.65827154 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.37721155 0.68722592 0.56288585 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37545254 0.94422143 0.59146699 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18497990 0.86463276 0.51958095 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92384025 0.53835960 0.67896984 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78398495 0.20043570 0.55599819 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92084249 0.42807553 0.58586740 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70411065 0.43579946 0.51452542 0.75702362 0.09836793 0.35976715 0.66818809 0.09764268 0.65091007 0.50647960 0.18682321 0.33786089 0.39319903 0.14997471 0.66228347 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83455962 0.71820090 0.58541118 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88639016 0.97781222 0.59356358 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69147426 0.90670268 0.51922222 0.77443933 0.62289303 0.35971680 0.67156027 0.57861508 0.65109782 0.51840493 0.68231364 0.33415625 0.41623145 0.59764210 0.67918483 0.56693116 0.33907276 0.69381284 0.54170788 0.26859875 0.58293139 0.82871018 0.77890235 0.69865918 0.12114690 0.36612139 0.67341201 0.16785584 0.64540582 0.62660525 0.67008996 0.49844368 0.76379176 0.41142053 0.65681073 0.78293625 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 0.61475814 0.22738819 0.55981158 0.08186015 0.01415357 0.61916281 0.76771426 0.85710903 0.69472278 0.14867966 0.26968274 0.67498009 0.12046410 0.61259468 0.66088397 0.76730233 0.52527999 0.77012049 0.49345120 0.60958167 0.80326370 0.37176562 0.68162554 0.74201022 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.95391723 0.86138824 14.26655984 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34530360 3.37963527 12.56534222 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.18986776 5.77051234 14.46368081 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.34962754 8.18383205 12.62673282 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92979373 1.18278846 14.44826938 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15239775 3.43788613 12.55467162 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.97884313 6.40115236 15.25292163 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18111241 8.33797170 12.75935364 9.40508767 3.76918970 15.24498644 5.29372618 2.07931287 15.21206844 5.57427129 4.95995593 16.43135338 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94090613 1.82094573 12.93781094 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48095437 4.26523727 13.93552321 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91365222 3.96345490 12.03260311 2.58763380 0.69298749 8.34566869 1.47818294 0.69354447 14.93516287 0.11913981 1.41836402 7.87318064 8.73718821 2.24163628 15.42177499 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.67567005 6.69654928 13.18710957 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65852969 9.20079576 13.85669937 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80250334 8.42525830 12.17257623 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00219502 5.24594822 15.90668814 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.63940023 1.95310960 13.02574768 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97298389 4.17130495 13.72551397 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86107949 4.24656939 12.05413689 7.37668040 0.95852859 8.42850966 6.51103857 0.95146152 15.24931283 4.93529930 1.82046514 7.91529682 3.83145717 1.46140157 15.51576520 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.13221600 6.99837939 13.71482579 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63726936 9.52811517 13.90581761 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73794646 8.83520106 12.16417202 7.54638465 6.06966901 8.42733008 6.54389817 5.63821050 15.25371138 5.05150353 6.64868245 7.82850569 4.05589244 5.82361587 15.91172486 5.52435864 3.30403348 16.25442520 5.27857493 2.61731217 13.65673007 8.07521718 7.58987375 16.36796370 1.18049416 3.56760398 15.77648108 1.63564102 6.28904084 14.67990728 6.52957100 4.85699472 17.89386894 4.00901330 6.40017393 18.34237993 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 5.99040004 2.21574329 13.11508656 0.79767150 0.13791692 14.50554818 7.48085342 8.35194466 16.27574298 1.44878218 2.62787492 15.81321755 1.17384074 5.96931859 15.48297817 7.47683944 5.11849631 18.04213640 4.80834640 5.93995886 18.81860492 3.62260317 6.64197738 17.38357799 -------------------------------------------------------------------------------------------------------- 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 1356 (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) : 0.4224833E+04 (-0.2385065E+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 = 45926.91029887 -Hartree energ DENC = -76052.46865388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.02812058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02663574 eigenvalues EBANDS = -1921.72373548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.83258224 eV energy without entropy = 4224.80594650 energy(sigma->0) = 4224.82370366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4652749E+04 (-0.4557381E+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 = 45926.91029887 -Hartree energ DENC = -76052.46865388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.02812058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00731548 eigenvalues EBANDS = -6574.45375114 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.91675369 eV energy without entropy = -427.92406917 energy(sigma->0) = -427.91919218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129088E+03 (-0.5106210E+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 = 45926.91029887 -Hartree energ DENC = -76052.46865388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.02812058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01685931 eigenvalues EBANDS = -7087.37207492 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.82553364 eV energy without entropy = -940.84239295 energy(sigma->0) = -940.83115341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231909E+02 (-0.1227151E+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 = 45926.91029887 -Hartree energ DENC = -76052.46865388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.02812058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01675775 eigenvalues EBANDS = -7099.69106384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.14462412 eV energy without entropy = -953.16138187 energy(sigma->0) = -953.15021003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4067241E+00 (-0.4061543E+00) number of electron 559.9999928 magnetization augmentation part 51.8704056 magnetization Broyden mixing: rms(total) = 0.80989E+01 rms(broyden)= 0.80933E+01 rms(prec ) = 0.84122E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -76052.46865388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.02812058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01663869 eigenvalues EBANDS = -7100.09766885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.55134819 eV energy without entropy = -953.56798687 energy(sigma->0) = -953.55689442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081860E+03 (-0.4722635E+02) number of electron 559.9999942 magnetization augmentation part 42.1863209 magnetization Broyden mixing: rms(total) = 0.37470E+01 rms(broyden)= 0.37447E+01 rms(prec ) = 0.37797E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1293 1.1293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77359.55662398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.85311606 PAW double counting = 45742.31770931 -45345.62982257 entropy T*S EENTRO = 0.01415655 eigenvalues EBANDS = -5744.99137320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.36536797 eV energy without entropy = -845.37952452 energy(sigma->0) = -845.37008682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4343135E+00 (-0.1433762E+01) number of electron 559.9999944 magnetization augmentation part 41.5283537 magnetization Broyden mixing: rms(total) = 0.14586E+01 rms(broyden)= 0.14584E+01 rms(prec ) = 0.14867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 1.2744 1.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77564.90441953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.61569506 PAW double counting = 65081.71095234 -64684.62423075 entropy T*S EENTRO = 0.01344469 eigenvalues EBANDS = -5550.36996612 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.93105446 eV energy without entropy = -844.94449915 energy(sigma->0) = -844.93553602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3190749E+00 (-0.9518799E-01) number of electron 559.9999943 magnetization augmentation part 41.7334300 magnetization Broyden mixing: rms(total) = 0.59706E+00 rms(broyden)= 0.59704E+00 rms(prec ) = 0.61431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0851 1.0851 2.5090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77664.10069677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.53228267 PAW double counting = 74982.21351394 -74585.19250018 entropy T*S EENTRO = 0.01369732 eigenvalues EBANDS = -5454.70574640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.61197957 eV energy without entropy = -844.62567689 energy(sigma->0) = -844.61654534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3824021E-01 (-0.4195237E-01) number of electron 559.9999943 magnetization augmentation part 41.6599347 magnetization Broyden mixing: rms(total) = 0.86804E-01 rms(broyden)= 0.86760E-01 rms(prec ) = 0.97332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4819 2.5187 1.3499 1.0295 1.0295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77791.24290053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.38410120 PAW double counting = 82806.73334456 -82410.27530386 entropy T*S EENTRO = 0.01360215 eigenvalues EBANDS = -5332.81405274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57373935 eV energy without entropy = -844.58734151 energy(sigma->0) = -844.57827340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4110459E-02 (-0.6556247E-02) number of electron 559.9999943 magnetization augmentation part 41.6222341 magnetization Broyden mixing: rms(total) = 0.59402E-01 rms(broyden)= 0.59375E-01 rms(prec ) = 0.68000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 2.5564 1.6424 1.0197 1.0197 0.6950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77813.86267894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.87273532 PAW double counting = 82362.43075960 -81965.93788016 entropy T*S EENTRO = 0.01369755 eigenvalues EBANDS = -5310.72195304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57784981 eV energy without entropy = -844.59154736 energy(sigma->0) = -844.58241566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1617515E-02 (-0.6845461E-03) number of electron 559.9999943 magnetization augmentation part 41.6328894 magnetization Broyden mixing: rms(total) = 0.32095E-01 rms(broyden)= 0.32092E-01 rms(prec ) = 0.41459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.5122 2.2828 1.0195 1.0195 1.0036 1.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77827.03041534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.01824888 PAW double counting = 82140.45068376 -81743.87574827 entropy T*S EENTRO = 0.01377650 eigenvalues EBANDS = -5297.78024769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57623230 eV energy without entropy = -844.59000880 energy(sigma->0) = -844.58082446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1167346E-02 (-0.6334186E-03) number of electron 559.9999943 magnetization augmentation part 41.6337424 magnetization Broyden mixing: rms(total) = 0.11332E-01 rms(broyden)= 0.11321E-01 rms(prec ) = 0.21004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 2.9704 2.5123 1.1507 1.1507 0.9068 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77845.47229687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16401017 PAW double counting = 81818.03248840 -81421.38962282 entropy T*S EENTRO = 0.01390581 eigenvalues EBANDS = -5279.55101950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57506495 eV energy without entropy = -844.58897076 energy(sigma->0) = -844.57970022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1491644E-02 (-0.4022505E-03) number of electron 559.9999943 magnetization augmentation part 41.6381587 magnetization Broyden mixing: rms(total) = 0.12908E-01 rms(broyden)= 0.12902E-01 rms(prec ) = 0.17369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 3.0851 2.5468 1.1665 1.1665 1.1556 1.1556 0.8769 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77859.77964555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24838218 PAW double counting = 81728.52204171 -81331.83528958 entropy T*S EENTRO = 0.01399847 eigenvalues EBANDS = -5265.37351369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57655659 eV energy without entropy = -844.59055506 energy(sigma->0) = -844.58122275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3322822E-02 (-0.2615674E-03) number of electron 559.9999943 magnetization augmentation part 41.6363699 magnetization Broyden mixing: rms(total) = 0.86884E-02 rms(broyden)= 0.86796E-02 rms(prec ) = 0.11830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5927 3.4623 2.4752 2.1197 1.1694 1.1694 0.8972 1.0279 1.0066 1.0066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77868.20770102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.27954571 PAW double counting = 81780.29367150 -81383.61099333 entropy T*S EENTRO = 0.01403098 eigenvalues EBANDS = -5256.97590312 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57987942 eV energy without entropy = -844.59391040 energy(sigma->0) = -844.58455641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4387464E-02 (-0.1191438E-03) number of electron 559.9999943 magnetization augmentation part 41.6358079 magnetization Broyden mixing: rms(total) = 0.38489E-02 rms(broyden)= 0.38425E-02 rms(prec ) = 0.55895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7254 4.8787 2.7891 2.4716 1.0830 1.0830 1.1048 1.1048 0.8903 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77877.77733617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31178649 PAW double counting = 81861.92533887 -81465.24521210 entropy T*S EENTRO = 0.01412469 eigenvalues EBANDS = -5247.44043853 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58426688 eV energy without entropy = -844.59839157 energy(sigma->0) = -844.58897511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2165502E-02 (-0.4201650E-04) number of electron 559.9999943 magnetization augmentation part 41.6342119 magnetization Broyden mixing: rms(total) = 0.37197E-02 rms(broyden)= 0.37183E-02 rms(prec ) = 0.43487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7224 5.4126 2.8018 2.4608 1.0441 1.0441 1.3314 1.0132 1.0132 1.0606 0.9221 0.8429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77882.38026635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.32101937 PAW double counting = 81879.43024485 -81482.75601723 entropy T*S EENTRO = 0.01412799 eigenvalues EBANDS = -5242.84301086 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58643238 eV energy without entropy = -844.60056037 energy(sigma->0) = -844.59114171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.9497998E-03 (-0.2290966E-04) number of electron 559.9999943 magnetization augmentation part 41.6342829 magnetization Broyden mixing: rms(total) = 0.26439E-02 rms(broyden)= 0.26420E-02 rms(prec ) = 0.30938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7122 5.6068 2.8088 2.4413 1.3060 1.3060 1.2664 1.0477 1.0477 0.8884 0.8884 0.9695 0.9695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77883.44455700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31820734 PAW double counting = 81865.43864441 -81468.76448996 entropy T*S EENTRO = 0.01411844 eigenvalues EBANDS = -5241.77677528 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58738218 eV energy without entropy = -844.60150062 energy(sigma->0) = -844.59208833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2571 total energy-change (2. order) :-0.7247236E-03 (-0.3632144E-05) number of electron 559.9999943 magnetization augmentation part 41.6346274 magnetization Broyden mixing: rms(total) = 0.12481E-02 rms(broyden)= 0.12477E-02 rms(prec ) = 0.16202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8677 6.9975 3.1912 2.4944 2.4944 0.9510 0.9510 1.1700 1.1700 1.0587 1.0587 0.8567 0.9433 0.9433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77884.01919429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31383234 PAW double counting = 81855.59462827 -81458.92100838 entropy T*S EENTRO = 0.01412592 eigenvalues EBANDS = -5241.19796062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58810691 eV energy without entropy = -844.60223283 energy(sigma->0) = -844.59281555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.5448330E-03 (-0.3723168E-05) number of electron 559.9999943 magnetization augmentation part 41.6348312 magnetization Broyden mixing: rms(total) = 0.70554E-03 rms(broyden)= 0.70483E-03 rms(prec ) = 0.84862E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8622 7.2143 3.3493 2.5564 2.4744 1.2367 1.2367 0.9653 0.9653 1.1554 1.0481 1.0481 1.0397 0.8908 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77884.72405137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31167992 PAW double counting = 81850.35429732 -81453.68143836 entropy T*S EENTRO = 0.01412611 eigenvalues EBANDS = -5240.49073521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58865174 eV energy without entropy = -844.60277785 energy(sigma->0) = -844.59336044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1082287E-03 (-0.2989997E-05) number of electron 559.9999943 magnetization augmentation part 41.6346863 magnetization Broyden mixing: rms(total) = 0.62924E-03 rms(broyden)= 0.62806E-03 rms(prec ) = 0.70346E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8220 7.5060 3.4855 2.7714 2.4595 1.1874 1.1874 0.9579 0.9579 1.1958 1.1288 0.9399 0.9399 0.9362 0.8383 0.8383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77884.80009445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31344650 PAW double counting = 81852.23573011 -81455.56238219 entropy T*S EENTRO = 0.01412799 eigenvalues EBANDS = -5240.41705778 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58875997 eV energy without entropy = -844.60288796 energy(sigma->0) = -844.59346930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3983146E-04 (-0.3393333E-06) number of electron 559.9999943 magnetization augmentation part 41.6348114 magnetization Broyden mixing: rms(total) = 0.52947E-03 rms(broyden)= 0.52943E-03 rms(prec ) = 0.57566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8044 7.4857 3.5686 2.7655 2.3933 1.5129 1.2277 1.2277 1.0456 1.0456 0.9068 0.9068 0.8433 0.9830 0.9830 0.9872 0.9872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77884.82424062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31311118 PAW double counting = 81851.21765149 -81454.54345965 entropy T*S EENTRO = 0.01412889 eigenvalues EBANDS = -5240.39346095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58879980 eV energy without entropy = -844.60292869 energy(sigma->0) = -844.59350943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2199993E-04 (-0.1941773E-06) number of electron 559.9999943 magnetization augmentation part 41.6348248 magnetization Broyden mixing: rms(total) = 0.24410E-03 rms(broyden)= 0.24396E-03 rms(prec ) = 0.28245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9079 7.8182 4.6769 2.9635 2.5060 2.2706 0.9920 0.9920 0.9868 0.9868 1.2220 1.2220 1.0761 1.0025 1.0025 0.9795 0.8683 0.8683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77884.82636525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31358577 PAW double counting = 81853.01356400 -81456.33898124 entropy T*S EENTRO = 0.01413015 eigenvalues EBANDS = -5240.39222508 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58882180 eV energy without entropy = -844.60295195 energy(sigma->0) = -844.59353185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1782160E-04 (-0.1717182E-06) number of electron 559.9999943 magnetization augmentation part 41.6347742 magnetization Broyden mixing: rms(total) = 0.94763E-04 rms(broyden)= 0.94574E-04 rms(prec ) = 0.11390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8736 8.0377 4.5972 2.9002 2.5141 2.2605 1.0358 1.0358 0.9782 0.9782 1.3245 1.1860 1.1860 1.0732 1.0732 0.9402 0.8930 0.8930 0.8179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77884.85619700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31448936 PAW double counting = 81853.21283498 -81456.53785267 entropy T*S EENTRO = 0.01413225 eigenvalues EBANDS = -5240.36371640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58883962 eV energy without entropy = -844.60297187 energy(sigma->0) = -844.59355037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1228160E-05 (-0.5760876E-07) number of electron 559.9999943 magnetization augmentation part 41.6347742 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.91029887 -Hartree energ DENC = -77884.87356061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31460640 PAW double counting = 81853.33385019 -81456.65904072 entropy T*S EENTRO = 0.01413295 eigenvalues EBANDS = -5240.34629892 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58884085 eV energy without entropy = -844.60297380 energy(sigma->0) = -844.59355183 -------------------------------------------------------------------------------------------------------- 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 -90.2623 2 -90.2741 3 -90.1997 4 -89.9650 5 -90.0165 6 -90.2141 7 -90.3343 8 -90.1500 9 -90.2184 10 -90.1395 11 -89.9390 12 -90.3688 13 -90.2020 14 -90.2347 15 -90.4075 16 -90.2540 17 -91.1280 18 -89.9788 19 -90.3268 20 -90.1848 21 -90.3809 22 -90.1963 23 -90.1493 24 -90.5153 25 -89.9588 26 -90.5108 27 -90.1798 28 -91.1244 29 -90.7354 30 -90.5336 31 -91.2716 32 -75.4613 33 -76.2503 34 -76.1351 35 -75.9882 36 -76.4757 37 -76.0746 38 -76.1284 39 -75.7648 40 -76.0633 41 -76.1874 42 -76.0715 43 -75.7046 44 -76.1600 45 -76.2854 46 -76.1612 47 -76.6590 48 -75.4895 49 -75.9421 50 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0.087340 1.08982 8.71998 3.43246 -0.003232 -0.008542 -0.008849 0.84398 8.52481 10.85858 0.253060 -0.129001 -0.085012 3.48793 8.48349 5.35145 -0.012585 -0.031088 -0.057255 3.34963 8.18383 12.62673 0.106953 -0.245200 0.042208 6.07189 1.67656 9.05853 0.020812 -0.041469 -0.176843 8.45604 0.95268 7.21879 0.076838 -0.025334 -0.073696 7.92979 1.18279 14.44827 0.123878 0.015773 -0.074262 5.79779 3.58460 3.47826 0.036638 -0.022472 0.016120 5.83046 4.12716 10.79817 -0.277788 0.855838 -0.177886 8.23616 3.37556 5.37470 0.017972 0.053797 -0.054564 8.15240 3.43789 12.55467 -0.019985 0.028717 -0.019170 6.14379 6.60354 9.02142 -0.065211 -0.079170 0.147786 8.51838 5.88055 7.14556 0.054719 0.025240 0.054367 7.97884 6.40115 15.25292 -0.258626 -0.175920 -0.086946 5.86898 8.46188 3.45629 0.037906 0.001741 0.032125 5.73321 9.00119 10.85066 0.333408 -0.656870 0.589264 8.33456 8.27454 5.30321 0.004173 0.002849 -0.079248 8.18111 8.33797 12.75935 0.035841 -0.027073 0.013213 9.40509 3.76919 15.24499 -0.076299 0.061368 0.046229 5.29373 2.07931 15.21207 0.016212 0.629956 0.379448 5.57427 4.95996 16.43135 0.907757 0.241757 -0.403292 0.68013 0.15666 2.41968 -0.010118 -0.013952 0.007365 0.77674 0.28839 10.27115 -0.115798 0.019916 -0.089145 2.92021 2.35439 6.28671 0.004229 0.015010 0.020126 2.94091 1.82095 12.93781 -0.009346 -0.075697 0.002843 1.48725 2.62644 2.51923 0.007636 0.036025 -0.001257 1.50449 2.70336 9.72062 -0.020035 -0.161971 -0.087041 4.05737 4.77897 6.27447 0.021971 -0.080264 -0.023759 3.48095 4.26524 13.93552 -0.006518 -0.037686 0.045657 4.51547 3.01862 4.31122 0.037404 -0.020786 -0.004862 4.35234 3.66185 11.25916 -0.523146 -0.693013 1.239333 2.15280 4.25210 4.55288 -0.046849 0.021468 0.002701 1.91365 3.96345 12.03260 0.026730 0.012724 0.009757 2.58763 0.69299 8.34567 0.032873 -0.004149 -0.031792 1.47818 0.69354 14.93516 -0.095449 -0.028175 -0.018271 0.11914 1.41836 7.87318 -0.041928 0.026800 -0.041491 8.73719 2.24164 15.42177 -0.003183 0.021358 0.001528 0.47749 5.07869 2.56876 -0.005429 -0.010979 0.011004 0.67346 5.14452 10.10211 -0.264195 0.165444 -0.466615 2.98699 7.24018 6.28258 -0.015411 0.055803 -0.022528 3.67567 6.69655 13.18711 0.028556 0.088102 0.303187 1.59822 7.43957 2.49717 0.005424 -0.005017 0.007312 1.38621 7.59228 9.65365 -0.024766 0.124474 0.038942 4.09230 9.67716 6.28416 0.019053 -0.034451 0.007657 3.65853 9.20080 13.85670 0.007605 0.031180 0.017759 4.62673 7.89546 4.34654 0.019703 0.003483 0.014895 4.26854 8.48829 11.32903 0.210272 0.082926 -0.190025 2.25809 9.11915 4.50065 -0.025669 0.026169 0.014536 1.80250 8.42526 12.17258 0.024919 -0.004667 0.019873 2.68258 5.63446 8.39551 0.065138 0.022292 -0.081084 0.26254 6.26723 7.65904 -0.014722 0.063307 -0.088312 9.00220 5.24595 15.90669 0.168430 -0.091645 0.091631 5.41966 9.63397 2.44706 0.010074 -0.012742 0.000683 5.59094 0.79048 10.34187 0.077909 -0.041668 0.227982 7.94797 1.90773 6.00750 -0.027731 0.031906 0.024311 7.63940 1.95311 13.02575 0.023037 -0.057830 0.035874 6.32127 2.31611 2.53522 -0.016803 0.021063 -0.001503 6.40232 3.17232 9.60885 0.081070 -0.062856 0.174442 8.54868 4.34355 6.64167 -0.013564 -0.094561 -0.048348 8.97298 4.17130 13.72551 0.082617 0.025057 0.015883 9.48451 3.21744 4.35364 0.059392 -0.030345 -0.015221 9.20524 3.18990 11.41077 1.089770 -0.330135 -1.767340 6.96219 3.95791 4.55639 -0.049922 0.014461 -0.001747 6.86108 4.24657 12.05414 0.028256 -0.013821 -0.034277 7.37668 0.95853 8.42851 -0.082737 0.023982 0.065135 6.51104 0.95146 15.24931 0.003291 -0.183769 -0.012736 4.93530 1.82047 7.91530 0.064881 0.014584 0.070655 3.83146 1.46140 15.51577 -0.084402 -0.176121 0.002448 5.38295 4.77343 2.47535 -0.007341 0.001869 -0.021434 5.71103 5.65066 10.26152 -0.186436 0.063801 -0.353119 8.03299 6.78748 5.88898 -0.033264 0.046470 -0.012102 8.13222 6.99838 13.71483 0.221089 0.099013 -0.108345 6.36138 7.17899 2.51733 0.011880 0.013675 0.000763 6.30128 8.10329 9.62575 -0.008558 0.115258 -0.064328 8.65088 9.21306 6.59520 0.009693 -0.033098 0.003150 8.63727 9.52812 13.90582 0.001717 0.092854 0.027327 9.58184 8.14126 4.28272 0.069194 -0.025145 0.000221 9.10970 8.08260 11.38462 -0.757979 0.360267 1.680935 7.06457 8.87128 4.48811 -0.063602 0.041357 -0.017217 6.73795 8.83520 12.16417 -0.000296 0.016272 -0.032306 7.54638 6.06967 8.42733 -0.014005 -0.009963 -0.021216 6.54390 5.63821 15.25371 -0.862268 -0.352067 0.485675 5.05150 6.64868 7.82851 -0.002103 0.020115 -0.061461 4.05589 5.82362 15.91172 1.196205 -1.067879 -0.045039 5.52436 3.30403 16.25443 -0.470683 0.758224 -0.270215 5.27857 2.61731 13.65673 -0.073247 -0.072893 -0.083111 8.07522 7.58987 16.36796 0.111188 0.080271 0.114638 1.18049 3.56760 15.77648 0.007472 0.049737 -0.028097 1.63564 6.28904 14.67991 0.623354 -0.202748 0.482221 6.52957 4.85699 17.89387 -1.222221 0.717156 -0.652570 4.00901 6.40017 18.34238 -0.353223 0.193011 0.936826 0.98784 1.10046 2.51593 0.002747 -0.016567 -0.010829 1.92887 2.91052 1.70251 0.006997 -0.015726 -0.000131 0.91756 5.97300 2.56970 0.009080 0.008388 -0.007492 2.02938 7.68826 1.66312 -0.000090 -0.014128 0.010683 5.75480 0.82636 2.53414 0.003721 -0.014471 -0.025668 6.69750 2.58163 1.68004 0.001056 -0.011837 0.005402 5.75744 5.69562 2.54052 0.013737 0.016269 -0.007405 6.75099 7.43171 1.66419 0.005459 -0.018398 0.009418 5.99040 2.21574 13.11509 0.091137 -0.035618 -0.135167 0.79767 0.13792 14.50555 -0.003613 0.014558 0.014050 7.48085 8.35194 16.27574 -0.010964 0.032042 0.000371 1.44878 2.62787 15.81322 0.040308 -0.073043 0.006448 1.17384 5.96932 15.48298 0.069454 0.075242 -0.096947 7.47684 5.11850 18.04214 -1.143479 0.192767 -0.728427 4.80835 5.93996 18.81860 -1.683414 1.197434 -2.449794 3.62260 6.64198 17.38358 2.486180 -1.570840 2.269191 ----------------------------------------------------------------------------------- total drift: 0.061452 0.060257 0.060220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.5888408492 eV energy without entropy= -844.6029737998 energy(sigma->0) = -844.59355183 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.988 0.504 2.124 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.474 2.007 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.943 0.464 2.029 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.975 0.508 2.102 14 0.624 0.988 0.517 2.130 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.950 0.474 2.044 25 0.629 0.983 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.438 1.938 29 0.623 0.955 0.473 2.051 30 0.629 0.982 0.499 2.111 31 0.594 0.817 0.359 1.770 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 2.979 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 3.000 0.006 4.241 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 3.008 0.006 4.253 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 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 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.981 0.006 4.224 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 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.952 0.006 4.199 63 1.239 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 2.991 0.007 4.240 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 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.240 2.959 0.007 4.206 77 1.231 3.005 0.005 4.241 78 1.245 2.973 0.008 4.226 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.973 0.005 4.207 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.972 0.006 4.218 93 1.231 3.007 0.005 4.242 94 1.243 2.899 0.005 4.146 95 1.234 2.973 0.005 4.213 96 1.246 2.984 0.011 4.241 97 1.243 2.959 0.011 4.212 98 1.246 2.958 0.011 4.215 99 1.247 2.943 0.010 4.201 100 1.236 2.917 0.008 4.160 101 1.217 2.923 0.007 4.147 102 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 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.149 0.006 0.000 0.155 114 0.149 0.006 0.000 0.155 115 0.143 0.005 0.000 0.149 116 0.127 0.004 0.000 0.132 117 0.119 0.004 0.000 0.123 -------------------------------------------------- tot 108.01 239.00 15.98 363.00 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): 1049.255 User time (sec): 851.797 System time (sec): 197.457 Elapsed time (sec): 1049.758 Maximum memory used (kb): 942568. Average memory used (kb): N/A Minor page faults: 290180 Major page faults: 0 Voluntary context switches: 22679