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 09:19:07 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 0.302 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 1.60 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 0.344 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.68 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 0.590 0.620- 39 1.62 99 1.63 51 1.65 94 1.66 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.838 0.540- 55 1.62 51 1.62 57 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 0.123 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 0.820 0.658 0.651- 92 1.62 97 1.64 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 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.575 0.508 0.698- 95 1.63 92 1.64 94 1.66 100 1.67 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 0.359 0.436 0.595- 10 1.62 7 1.63 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.68 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.150 0.072 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.895 0.232 0.658- 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 0.384 0.689 0.566- 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 1.62 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 26 1.62 14 1.63 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.862 0.519- 12 1.64 14 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 0.924 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 0.201 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 0.429 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 0.704 0.436 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.101 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.147 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 0.838 0.719 0.585- 28 1.64 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 0.979 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 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.673 0.580 0.650- 24 1.62 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.430 0.586 0.679- 31 1.66 10 1.66 95 0.556 0.343 0.692- 30 1.61 31 1.63 96 0.541 0.269 0.582- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.181 0.646 0.631- 114 0.97 10 1.63 100 0.653 0.513 0.762- 115 0.98 31 1.67 101 0.414 0.646 0.786- 116 0.97 117 1.02 102 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 0.080 0.014 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.122 0.613 0.662- 99 0.97 115 0.752 0.532 0.762- 100 0.98 116 0.503 0.614 0.799- 101 0.97 117 0.411 0.649 0.743- 101 1.02 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 0.302053560 0.087549780 0.608558920 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343823690 0.346891020 0.536634840 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.336102840 0.589569780 0.619515850 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345118890 0.837601630 0.539547010 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812989030 0.122658530 0.616958980 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836772300 0.353191610 0.535930900 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820207520 0.657606960 0.650659450 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840118180 0.856803470 0.544569810 0.965434070 0.386866320 0.650747820 0.540295100 0.215269820 0.649141400 0.574604310 0.508176440 0.698065990 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.302236560 0.186910220 0.552261990 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.358673800 0.435836780 0.595392780 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196797790 0.406877780 0.513664330 0.265553040 0.071117070 0.356231120 0.150449650 0.071865270 0.636834150 0.012226590 0.145558030 0.336063180 0.895414760 0.231687960 0.658494380 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.383691100 0.688535740 0.566086380 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374994370 0.944110890 0.591326810 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186118010 0.862221710 0.519496500 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924056930 0.538013060 0.679246240 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784393470 0.200764300 0.556053040 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.921071850 0.429264550 0.585876980 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704445890 0.436087310 0.514394450 0.757023620 0.098367930 0.359767150 0.667539580 0.100813810 0.651476700 0.506479600 0.186823210 0.337860890 0.392248440 0.147153810 0.662172460 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.837612760 0.719175220 0.585157660 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.885522290 0.979164290 0.593887360 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691820290 0.906828900 0.519206850 0.774439330 0.622893030 0.359716800 0.673316920 0.580137560 0.649995890 0.518404930 0.682313640 0.334156250 0.430290070 0.585586540 0.678568150 0.555646120 0.342664230 0.692268320 0.541453580 0.269073700 0.582298550 0.829453540 0.778951940 0.699042870 0.121672910 0.365692850 0.672838090 0.181448240 0.646420600 0.631356580 0.652711930 0.513496890 0.761572900 0.413529890 0.645520050 0.786313790 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 0.615203350 0.226859120 0.559717730 0.080472850 0.014475240 0.618997250 0.768816380 0.857819880 0.695044380 0.148758450 0.269019560 0.674558590 0.121646300 0.612833290 0.661608480 0.751597830 0.532425170 0.762348970 0.502870570 0.613819330 0.798942670 0.411478830 0.648840340 0.742738860 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 0.30205356 0.08754978 0.60855892 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34382369 0.34689102 0.53663484 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33610284 0.58956978 0.61951585 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34511889 0.83760163 0.53954701 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81298903 0.12265853 0.61695898 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83677230 0.35319161 0.53593090 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82020752 0.65760696 0.65065945 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84011818 0.85680347 0.54456981 0.96543407 0.38686632 0.65074782 0.54029510 0.21526982 0.64914140 0.57460431 0.50817644 0.69806599 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30223656 0.18691022 0.55226199 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35867380 0.43583678 0.59539278 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19679779 0.40687778 0.51366433 0.26555304 0.07111707 0.35623112 0.15044965 0.07186527 0.63683415 0.01222659 0.14555803 0.33606318 0.89541476 0.23168796 0.65849438 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38369110 0.68853574 0.56608638 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37499437 0.94411089 0.59132681 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18611801 0.86222171 0.51949650 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92405693 0.53801306 0.67924624 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78439347 0.20076430 0.55605304 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92107185 0.42926455 0.58587698 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70444589 0.43608731 0.51439445 0.75702362 0.09836793 0.35976715 0.66753958 0.10081381 0.65147670 0.50647960 0.18682321 0.33786089 0.39224844 0.14715381 0.66217246 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83761276 0.71917522 0.58515766 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88552229 0.97916429 0.59388736 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69182029 0.90682890 0.51920685 0.77443933 0.62289303 0.35971680 0.67331692 0.58013756 0.64999589 0.51840493 0.68231364 0.33415625 0.43029007 0.58558654 0.67856815 0.55564612 0.34266423 0.69226832 0.54145358 0.26907370 0.58229855 0.82945354 0.77895194 0.69904287 0.12167291 0.36569285 0.67283809 0.18144824 0.64642060 0.63135658 0.65271193 0.51349689 0.76157290 0.41352989 0.64552005 0.78631379 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 0.61520335 0.22685912 0.55971773 0.08047285 0.01447524 0.61899725 0.76881638 0.85781988 0.69504438 0.14875845 0.26901956 0.67455859 0.12164630 0.61283329 0.66160848 0.75159783 0.53242517 0.76234897 0.50287057 0.61381933 0.79894267 0.41147883 0.64884034 0.74273886 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.94330655 0.85311307 14.25712364 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35032806 3.38021710 12.57210931 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.27509363 5.74495660 14.51381909 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36294890 8.16185832 12.64033470 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92202526 1.19522397 14.45391756 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15377706 3.44161207 12.55561763 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99236454 6.40793265 15.24344138 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18638038 8.34896719 12.75800725 9.40749852 3.76974922 15.24551169 5.26480835 2.09765801 15.20787699 5.59912827 4.95183385 16.35406663 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94508976 1.82131299 12.93821718 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.49503228 4.24693305 13.94867152 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91766064 3.96474729 12.03396355 2.58763380 0.69298749 8.34566869 1.46602953 0.70027819 14.91954668 0.11913981 1.41836402 7.87318064 8.72520795 2.25764162 15.42699562 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.73880886 6.70931258 13.26209056 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65406514 9.19971863 13.85341528 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81359345 8.40176425 12.17059776 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00430642 5.24257142 15.91316355 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64338098 1.95631158 13.02703268 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97521885 4.18289114 13.72573841 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86434617 4.24937430 12.05106857 7.37668040 0.95852859 8.42850966 6.50471928 0.98236203 15.26258766 4.93529930 1.82046514 7.91529682 3.82219432 1.43391381 15.51316450 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.16196677 7.00787348 13.70888641 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62881256 9.54129017 13.91340303 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74131829 8.83643099 12.16381194 7.54638465 6.06966901 8.42733008 6.56101553 5.65304603 15.22789571 5.05150353 6.64868245 7.82850569 4.19288413 5.70614263 15.89727748 5.41439360 3.33902991 16.21824068 5.27609695 2.62194024 13.64190409 8.08246072 7.59035697 16.37695266 1.18561977 3.56342815 15.76303546 1.76808971 6.29892918 14.79121992 6.36023391 5.00367802 17.84188620 4.02956758 6.29015393 18.42150785 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 5.99473831 2.21058786 13.11288787 0.78415320 0.14105137 14.50166949 7.49159283 8.35887141 16.28327732 1.44954994 2.62141268 15.80334279 1.18536047 5.97164368 15.49995175 7.32380977 5.18812123 17.86006772 4.90013175 5.98125197 18.71737321 4.00958139 6.32250790 17.40064834 -------------------------------------------------------------------------------------------------------- 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 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. 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) : 0.4237449E+04 (-0.2386642E+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 = 46040.09159154 -Hartree energ DENC = -76144.51220664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21521767 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02119954 eigenvalues EBANDS = -1931.42684568 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.44887283 eV energy without entropy = 4237.42767329 energy(sigma->0) = 4237.44180632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4663975E+04 (-0.4567536E+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 = 46040.09159154 -Hartree energ DENC = -76144.51220664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21521767 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01476388 eigenvalues EBANDS = -6595.39538540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.52610254 eV energy without entropy = -426.54086643 energy(sigma->0) = -426.53102384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5159106E+03 (-0.5136498E+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 = 46040.09159154 -Hartree energ DENC = -76144.51220664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21521767 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01165266 eigenvalues EBANDS = -7111.30286254 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.43669090 eV energy without entropy = -942.44834356 energy(sigma->0) = -942.44057512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1240702E+02 (-0.1235974E+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 = 46040.09159154 -Hartree energ DENC = -76144.51220664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21521767 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01164159 eigenvalues EBANDS = -7123.70987392 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.84371335 eV energy without entropy = -954.85535495 energy(sigma->0) = -954.84759389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4093412E+00 (-0.4087712E+00) number of electron 559.9999892 magnetization augmentation part 51.8982921 magnetization Broyden mixing: rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01 rms(prec ) = 0.84389E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -76144.51220664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21521767 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01163953 eigenvalues EBANDS = -7124.11921305 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25305455 eV energy without entropy = -955.26469408 energy(sigma->0) = -955.25693439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081740E+03 (-0.4706726E+02) number of electron 559.9999917 magnetization augmentation part 42.2552593 magnetization Broyden mixing: rms(total) = 0.37627E+01 rms(broyden)= 0.37604E+01 rms(prec ) = 0.37954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 1.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77447.38976892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.13388922 PAW double counting = 45918.39184307 -45521.77325351 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5773.26210370 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07903546 eV energy without entropy = -847.09063131 energy(sigma->0) = -847.08290074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4619326E+00 (-0.1442750E+01) number of electron 559.9999919 magnetization augmentation part 41.5746838 magnetization Broyden mixing: rms(total) = 0.14601E+01 rms(broyden)= 0.14599E+01 rms(prec ) = 0.14881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 1.2782 1.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77654.31410476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26962048 PAW double counting = 65592.13515869 -65195.19767799 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5577.33045767 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61710283 eV energy without entropy = -846.62869872 energy(sigma->0) = -846.62096813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3297239E+00 (-0.9692127E-01) number of electron 559.9999918 magnetization augmentation part 41.7860596 magnetization Broyden mixing: rms(total) = 0.59436E+00 rms(broyden)= 0.59434E+00 rms(prec ) = 0.61155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5554 1.0853 1.0853 2.4954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77749.98212994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.21094409 PAW double counting = 75607.21740709 -75210.34526705 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5485.20869159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28737897 eV energy without entropy = -846.29897486 energy(sigma->0) = -846.29124427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4346090E-01 (-0.4093987E-01) number of electron 559.9999918 magnetization augmentation part 41.7115641 magnetization Broyden mixing: rms(total) = 0.85781E-01 rms(broyden)= 0.85734E-01 rms(prec ) = 0.96318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4965 2.5225 1.0357 1.0357 1.3921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77872.52185299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07629985 PAW double counting = 83443.13862943 -83046.84024165 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5367.91711114 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24391807 eV energy without entropy = -846.25551397 energy(sigma->0) = -846.24778337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6142584E-02 (-0.7458882E-02) number of electron 559.9999919 magnetization augmentation part 41.6685531 magnetization Broyden mixing: rms(total) = 0.60909E-01 rms(broyden)= 0.60880E-01 rms(prec ) = 0.68945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.5546 1.6182 1.0209 1.0209 0.6485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77895.67605480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64515170 PAW double counting = 83046.02272186 -82649.68883181 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5345.37340603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25006065 eV energy without entropy = -846.26165655 energy(sigma->0) = -846.25392595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.5865271E-03 (-0.6487633E-03) number of electron 559.9999919 magnetization augmentation part 41.6818564 magnetization Broyden mixing: rms(total) = 0.35385E-01 rms(broyden)= 0.35382E-01 rms(prec ) = 0.44041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.5120 2.1945 1.0340 1.0340 1.0145 1.0145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77905.77597785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74250048 PAW double counting = 82842.76205039 -82446.34972541 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5335.44868017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24947412 eV energy without entropy = -846.26107003 energy(sigma->0) = -846.25333942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.5713148E-03 (-0.7201641E-03) number of electron 559.9999919 magnetization augmentation part 41.6819438 magnetization Broyden mixing: rms(total) = 0.12070E-01 rms(broyden)= 0.12058E-01 rms(prec ) = 0.21253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 2.9186 2.5227 1.1388 1.1388 0.9040 0.9148 0.9148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77922.79655229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88865613 PAW double counting = 82508.63176083 -82112.15225039 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5318.64201815 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25004544 eV energy without entropy = -846.26164134 energy(sigma->0) = -846.25391074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.2985466E-02 (-0.4451971E-03) number of electron 559.9999918 magnetization augmentation part 41.6870752 magnetization Broyden mixing: rms(total) = 0.13805E-01 rms(broyden)= 0.13799E-01 rms(prec ) = 0.18008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 3.1196 2.5441 1.1272 1.1272 1.1427 1.1427 0.8947 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77935.44557482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95955184 PAW double counting = 82395.73336987 -81999.20248095 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5306.11825528 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25303090 eV energy without entropy = -846.26462681 energy(sigma->0) = -846.25689621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3983326E-02 (-0.3161445E-03) number of electron 559.9999918 magnetization augmentation part 41.6871276 magnetization Broyden mixing: rms(total) = 0.99050E-02 rms(broyden)= 0.98962E-02 rms(prec ) = 0.12747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 3.4078 2.4704 2.0407 1.1454 1.1454 1.0341 0.9245 1.0050 1.0050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77942.93828509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98516282 PAW double counting = 82439.16767056 -82042.63338645 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5298.65853450 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25701423 eV energy without entropy = -846.26861013 energy(sigma->0) = -846.26087953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4607846E-02 (-0.1228679E-03) number of electron 559.9999918 magnetization augmentation part 41.6845080 magnetization Broyden mixing: rms(total) = 0.37241E-02 rms(broyden)= 0.37179E-02 rms(prec ) = 0.56990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6946 4.6945 2.7351 2.4966 1.0884 1.0884 1.0683 1.0683 0.9147 0.9147 0.8773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77951.18166731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02236020 PAW double counting = 82536.16651616 -82139.64166797 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5290.44752158 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26162208 eV energy without entropy = -846.27321798 energy(sigma->0) = -846.26548738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2459593E-02 (-0.4351311E-04) number of electron 559.9999918 magnetization augmentation part 41.6834739 magnetization Broyden mixing: rms(total) = 0.38764E-02 rms(broyden)= 0.38751E-02 rms(prec ) = 0.45663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7170 5.2996 2.8266 2.4762 1.0411 1.0411 1.2222 1.0213 1.0213 1.1209 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77955.81025307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02758375 PAW double counting = 82559.36844051 -82162.84713058 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5285.82308071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26408167 eV energy without entropy = -846.27567757 energy(sigma->0) = -846.26794697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1082616E-02 (-0.2782102E-04) number of electron 559.9999918 magnetization augmentation part 41.6834594 magnetization Broyden mixing: rms(total) = 0.28113E-02 rms(broyden)= 0.28090E-02 rms(prec ) = 0.32634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6940 5.5992 2.8090 2.4645 1.0122 1.0122 1.1825 1.1825 1.3036 1.0450 1.0450 0.8360 0.8360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77957.08042012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02273089 PAW double counting = 82544.65291893 -82148.13268086 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5284.54807156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26516429 eV energy without entropy = -846.27676019 energy(sigma->0) = -846.26902959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.6494329E-03 (-0.3567056E-05) number of electron 559.9999918 magnetization augmentation part 41.6838396 magnetization Broyden mixing: rms(total) = 0.14746E-02 rms(broyden)= 0.14743E-02 rms(prec ) = 0.18622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8441 6.7189 3.1163 2.4927 2.4927 0.9613 0.9613 1.1778 1.1778 1.0325 1.0325 0.8835 0.9628 0.9628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77957.72966948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01953168 PAW double counting = 82533.41373814 -82136.89374788 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5283.89602462 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26581372 eV energy without entropy = -846.27740962 energy(sigma->0) = -846.26967902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.6182819E-03 (-0.4017580E-05) number of electron 559.9999918 magnetization augmentation part 41.6840744 magnetization Broyden mixing: rms(total) = 0.72878E-03 rms(broyden)= 0.72803E-03 rms(prec ) = 0.89271E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8451 7.1149 3.3634 2.5678 2.4924 0.9799 0.9799 1.1800 1.1800 1.0927 1.0927 1.0230 1.0230 0.8707 0.8707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77958.50623298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01696231 PAW double counting = 82525.91948612 -82129.40057825 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5283.11642763 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26643200 eV energy without entropy = -846.27802791 energy(sigma->0) = -846.27029730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2778 total energy-change (2. order) :-0.1099064E-03 (-0.3502884E-05) number of electron 559.9999918 magnetization augmentation part 41.6839304 magnetization Broyden mixing: rms(total) = 0.70420E-03 rms(broyden)= 0.70298E-03 rms(prec ) = 0.78722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8049 7.3521 3.5123 2.7809 2.4818 1.2237 1.2237 0.9752 0.9752 1.1615 1.0984 0.9390 0.9390 0.8994 0.8994 0.6119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77958.66772569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01879279 PAW double counting = 82527.45804972 -82130.93897754 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5282.95703962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26654191 eV energy without entropy = -846.27813781 energy(sigma->0) = -846.27040721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4600939E-04 (-0.3225436E-06) number of electron 559.9999918 magnetization augmentation part 41.6840221 magnetization Broyden mixing: rms(total) = 0.60411E-03 rms(broyden)= 0.60407E-03 rms(prec ) = 0.65417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8156 7.4194 3.7210 2.7914 2.4532 1.6842 0.9696 0.9696 1.1967 1.1967 0.9757 0.9757 1.0545 1.0545 0.8687 0.8595 0.8595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77958.72251917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01904713 PAW double counting = 82526.62223294 -82130.10213455 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5282.90357269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26658792 eV energy without entropy = -846.27818382 energy(sigma->0) = -846.27045322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2588148E-04 (-0.2598238E-06) number of electron 559.9999918 magnetization augmentation part 41.6840532 magnetization Broyden mixing: rms(total) = 0.25726E-03 rms(broyden)= 0.25711E-03 rms(prec ) = 0.29235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8869 7.7689 4.6027 2.9248 2.5007 2.2216 0.9769 0.9769 1.1661 1.1661 1.0426 1.0426 1.0741 1.0348 0.8518 0.8518 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77958.76372742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01951649 PAW double counting = 82529.02024063 -82132.49945735 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5282.86354457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26661380 eV energy without entropy = -846.27820970 energy(sigma->0) = -846.27047910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1037237E-04 (-0.1613485E-06) number of electron 559.9999918 magnetization augmentation part 41.6840069 magnetization Broyden mixing: rms(total) = 0.13258E-03 rms(broyden)= 0.13240E-03 rms(prec ) = 0.15152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8615 7.6997 4.7339 2.8560 2.5054 2.3917 0.9836 0.9836 1.0946 1.0946 1.2690 1.2241 1.2241 0.9813 0.9813 0.9860 0.8585 0.8199 0.8199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77958.81943172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02034580 PAW double counting = 82529.65098229 -82133.12990854 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5282.80897044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26662417 eV energy without entropy = -846.27822008 energy(sigma->0) = -846.27048947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2216533E-05 (-0.5738183E-07) number of electron 559.9999918 magnetization augmentation part 41.6840069 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46040.09159154 -Hartree energ DENC = -77958.84048744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02060240 PAW double counting = 82529.90646407 -82133.38557396 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5282.78798989 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26662639 eV energy without entropy = -846.27822229 energy(sigma->0) = -846.27049169 -------------------------------------------------------------------------------------------------------- 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 -90.3270 2 -90.3103 3 -90.2103 4 -89.9594 5 -90.1005 6 -90.2292 7 -90.4191 8 -90.2038 9 -90.2540 10 -90.3027 11 -89.9330 12 -90.4678 13 -90.2171 14 -90.3655 15 -90.4636 16 -90.2925 17 -91.2246 18 -89.9726 19 -90.3987 20 -90.2008 21 -90.4902 22 -90.2531 23 -90.1850 24 -90.6972 25 -89.9529 26 -90.5877 27 -90.1953 28 -91.2389 29 -90.8345 30 -90.6004 31 -90.7927 32 -75.4468 33 -76.3428 34 -76.1611 35 -76.0393 36 -76.4588 37 -76.1412 38 -76.1536 39 -75.9245 40 -76.0674 41 -76.2502 42 -76.0769 43 -75.7675 44 -76.2086 45 -76.3450 46 -76.2115 47 -76.7986 48 -75.4743 49 -76.0122 50 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-0.291859 1.08982 8.71998 3.43246 -0.000853 -0.011014 -0.047410 0.84398 8.52481 10.85858 0.450941 -0.215208 -0.021351 3.48793 8.48349 5.35145 -0.013290 -0.031388 -0.095356 3.36295 8.16186 12.64033 0.058420 -0.054018 -0.067305 6.07189 1.67656 9.05853 0.017221 -0.042958 -0.211621 8.45604 0.95268 7.21879 0.069823 -0.030943 -0.115227 7.92203 1.19522 14.45392 0.020928 0.012893 0.020003 5.79779 3.58460 3.47826 0.035998 -0.019436 -0.023366 5.83046 4.12716 10.79817 -0.290343 0.843658 -0.225968 8.23616 3.37556 5.37470 0.017550 0.058497 -0.093976 8.15378 3.44161 12.55562 0.045300 0.077193 -0.031093 6.14379 6.60354 9.02142 -0.063457 -0.081248 0.108341 8.51838 5.88055 7.14556 0.053230 0.020390 0.016324 7.99236 6.40793 15.24344 0.011661 0.048124 0.013068 5.86898 8.46188 3.45629 0.038024 -0.001029 -0.006614 5.73321 9.00119 10.85066 0.334114 -0.658174 0.569973 8.33456 8.27454 5.30321 0.004045 0.004964 -0.119083 8.18638 8.34897 12.75801 0.020555 0.035832 0.026244 9.40750 3.76975 15.24551 0.052267 0.083041 -0.050309 5.26481 2.09766 15.20788 0.059972 0.031053 0.020312 5.59913 4.95183 16.35407 0.692031 -0.275669 -0.294202 0.68013 0.15666 2.41968 -0.009985 -0.017659 0.020811 0.77674 0.28839 10.27115 -0.110854 -0.020489 -0.012486 2.92021 2.35439 6.28671 0.004847 0.005008 0.039057 2.94509 1.82131 12.93822 -0.059308 -0.054202 -0.069833 1.48725 2.62644 2.51923 0.005859 0.039764 0.012505 1.50449 2.70336 9.72062 -0.028380 -0.156683 -0.067648 4.05737 4.77897 6.27447 0.023381 -0.071060 -0.005128 3.49503 4.24693 13.94867 -0.056714 0.037423 -0.032279 4.51547 3.01862 4.31122 0.028803 -0.022165 0.014307 4.35234 3.66185 11.25916 -0.519847 -0.654519 1.268724 2.15280 4.25210 4.55288 -0.037026 0.019939 0.022139 1.91766 3.96475 12.03396 0.025116 0.008563 0.017323 2.58763 0.69299 8.34567 0.018442 -0.004824 -0.010621 1.46603 0.70028 14.91955 -0.124840 -0.006634 0.021045 0.11914 1.41836 7.87318 -0.029711 0.024699 -0.015789 8.72521 2.25764 15.42700 0.001219 -0.034735 0.036739 0.47749 5.07869 2.56876 -0.005255 -0.016370 0.026046 0.67346 5.14452 10.10211 -0.266813 0.151294 -0.440735 2.98699 7.24018 6.28258 -0.014312 0.046324 -0.004141 3.73881 6.70931 13.26209 0.105433 -0.000808 0.057212 1.59822 7.43957 2.49717 0.003104 0.000682 0.022226 1.38621 7.59228 9.65365 -0.046258 0.126302 0.022045 4.09230 9.67716 6.28416 0.019788 -0.025061 0.026555 3.65407 9.19972 13.85342 0.027720 0.006453 -0.001356 4.62673 7.89546 4.34654 0.011127 0.003072 0.034092 4.26854 8.48829 11.32903 0.128519 -0.077556 0.011787 2.25809 9.11915 4.50065 -0.016100 0.025549 0.034170 1.81359 8.40176 12.17060 0.036340 -0.108543 0.012365 2.68258 5.63446 8.39551 0.057185 0.020873 -0.062263 0.26254 6.26723 7.65904 -0.008258 0.061280 -0.071705 9.00431 5.24257 15.91316 0.107835 0.069923 0.071133 5.41966 9.63397 2.44706 0.011318 -0.016166 0.014617 5.59094 0.79048 10.34187 0.078512 -0.057251 0.248160 7.94797 1.90773 6.00750 -0.025329 0.021724 0.044250 7.64338 1.95631 13.02703 -0.007225 0.016267 0.002031 6.32127 2.31611 2.53522 -0.017189 0.024070 0.011220 6.40232 3.17232 9.60885 0.081990 -0.057546 0.189513 8.54868 4.34355 6.64167 -0.011997 -0.086515 -0.029864 8.97522 4.18289 13.72574 0.050638 -0.035393 0.003904 9.48451 3.21744 4.35364 0.049505 -0.033696 0.004149 9.20524 3.18990 11.41077 1.094583 -0.326651 -1.727156 6.96219 3.95791 4.55639 -0.039241 0.012492 0.018200 6.86435 4.24937 12.05107 0.022703 -0.000759 0.002207 7.37668 0.95853 8.42851 -0.088343 0.025326 0.083702 6.50472 0.98236 15.26259 -0.080406 -0.086468 -0.055493 4.93530 1.82047 7.91530 0.074805 0.015309 0.088816 3.82219 1.43391 15.51316 -0.008359 -0.028403 -0.046866 5.38295 4.77343 2.47535 -0.005582 -0.004181 -0.004679 5.71103 5.65066 10.26152 -0.193774 0.065576 -0.337649 8.03299 6.78748 5.88898 -0.031765 0.037793 0.006692 8.16197 7.00787 13.70889 0.208078 0.038157 0.020356 6.36138 7.17899 2.51733 0.011382 0.019503 0.015334 6.30128 8.10329 9.62575 -0.001147 0.123316 -0.048359 8.65088 9.21306 6.59520 0.011516 -0.022974 0.024231 8.62881 9.54129 13.91340 0.011871 -0.020654 -0.007153 9.58184 8.14126 4.28272 0.058977 -0.027411 0.019806 9.10970 8.08260 11.38462 -0.694215 0.434924 1.658232 7.06457 8.87128 4.48811 -0.053295 0.040641 0.002400 6.74132 8.83643 12.16381 -0.027554 0.025318 -0.025542 7.54638 6.06967 8.42733 -0.022929 -0.007595 -0.001019 6.56102 5.65305 15.22790 -0.117178 -0.370314 -0.126740 5.05150 6.64868 7.82851 0.008569 0.021543 -0.041919 4.19288 5.70614 15.89728 -0.164408 0.145668 0.143773 5.41439 3.33903 16.21824 0.272469 -0.000466 -0.116881 5.27610 2.62194 13.64190 0.020292 -0.169932 -0.005212 8.08246 7.59036 16.37695 0.006769 -0.011160 -0.096115 1.18562 3.56343 15.76304 0.006281 0.009423 -0.029037 1.76809 6.29893 14.79122 0.075836 0.067377 0.203940 6.36023 5.00368 17.84189 -0.306165 0.469585 -0.350764 4.02957 6.29015 18.42151 -0.784063 0.414404 -0.774238 0.98784 1.10046 2.51593 0.003386 -0.015537 -0.014627 1.92887 2.91052 1.70251 0.007579 -0.015719 -0.006657 0.91756 5.97300 2.56970 0.010227 0.009502 -0.012344 2.02938 7.68826 1.66312 0.000614 -0.016273 0.003482 5.75480 0.82636 2.53414 0.003797 -0.013903 -0.029312 6.69750 2.58163 1.68004 0.000331 -0.011714 0.000204 5.75744 5.69562 2.54052 0.013670 0.016645 -0.012449 6.75099 7.43171 1.66419 0.004544 -0.020240 0.002895 5.99474 2.21059 13.11289 0.003944 -0.021643 -0.092766 0.78415 0.14105 14.50167 -0.060353 -0.034994 -0.016107 7.49159 8.35887 16.28328 0.072059 -0.079692 0.013194 1.44955 2.62141 15.80334 0.030480 -0.031947 0.007983 1.18536 5.97164 15.49995 0.232080 -0.066325 0.143122 7.32381 5.18812 17.86007 -0.436170 0.118444 -0.153997 4.90013 5.98125 18.71737 0.199123 0.030160 -0.180117 4.00958 6.32251 17.40065 -0.023423 0.085168 1.965921 ----------------------------------------------------------------------------------- total drift: 0.033972 0.102383 0.076347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2666263863 eV energy without entropy= -846.2782222920 energy(sigma->0) = -846.27049169 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.633 0.993 0.510 2.136 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.605 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 0.619 0.961 0.489 2.070 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.621 0.980 0.511 2.112 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.949 0.473 2.041 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.941 29 0.624 0.959 0.477 2.060 30 0.629 0.984 0.501 2.115 31 0.616 0.942 0.468 2.026 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.235 2.982 0.006 4.223 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 4.233 39 1.236 3.005 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.006 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.974 0.010 4.223 46 1.230 3.004 0.005 4.240 47 1.236 2.963 0.006 4.205 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 1.234 2.985 0.006 4.225 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.991 0.007 4.239 56 1.235 2.991 0.006 4.231 57 1.232 2.997 0.005 4.235 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.950 0.006 4.196 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.243 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 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.240 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.245 2.973 0.008 4.226 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 1.230 2.974 0.005 4.208 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 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 2.990 0.006 4.237 93 1.231 3.007 0.005 4.242 94 1.234 2.980 0.005 4.220 95 1.233 3.001 0.005 4.239 96 1.246 2.982 0.011 4.239 97 1.243 2.952 0.011 4.206 98 1.246 2.958 0.011 4.215 99 1.240 2.967 0.010 4.217 100 1.241 2.947 0.010 4.198 101 1.246 2.932 0.014 4.191 102 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 0.154 111 0.148 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.148 0.006 0.000 0.154 116 0.156 0.006 0.000 0.162 117 0.141 0.005 0.000 0.146 -------------------------------------------------- tot 108.10 239.33 16.12 363.55 total amount of memory used by VASP MPI-rank0 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. 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): 1094.607 User time (sec): 924.653 System time (sec): 169.954 Elapsed time (sec): 1094.968 Maximum memory used (kb): 946348. Average memory used (kb): N/A Minor page faults: 309522 Major page faults: 0 Voluntary context switches: 22895