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 04:50:21 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 1.65 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 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 0.333 0.591 0.619- 39 1.62 99 1.64 51 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 88 1.63 59 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 51 1.62 55 1.62 57 1.62 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 0.813 0.122 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 0.817 0.657 0.651- 92 1.61 97 1.64 82 1.66 62 1.69 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 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.68 31 0.576 0.509 0.701- 95 1.62 92 1.63 100 1.67 94 1.74 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 0.437 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 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 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 0.379 0.688 0.564- 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- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.864 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 0.539 0.679- 29 1.67 24 1.69 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 0.429 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 0.667 0.099 0.651- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.662- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.718 0.586- 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 0.887 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 0.670 0.580 0.652- 24 1.61 31 1.63 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.426 0.590 0.680- 10 1.69 31 1.74 95 0.558 0.345 0.693- 30 1.61 31 1.62 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.176 0.645 0.629- 114 0.97 10 1.64 100 0.665 0.501 0.762- 115 0.98 31 1.67 101 0.410 0.653 0.786- 116 1.00 117 1.04 102 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 0.228 0.560- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.119 0.614 0.660- 99 0.97 115 0.762 0.528 0.766- 100 0.98 116 0.499 0.610 0.797- 101 1.00 117 0.407 0.655 0.741- 101 1.04 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 0.302710540 0.087882560 0.608678360 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343835010 0.347453920 0.536808280 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.333267850 0.591192830 0.619188410 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.344203000 0.838552620 0.539198520 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813191640 0.121663430 0.616816760 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836678510 0.352941260 0.535847130 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.816738040 0.656566450 0.651034370 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839686320 0.856147670 0.544662290 0.965590620 0.387163820 0.650714290 0.542027810 0.216906740 0.650229890 0.576254190 0.509070120 0.701255580 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.302339210 0.187017180 0.552110010 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357480810 0.437241370 0.595352900 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196467760 0.406788180 0.513807360 0.265553040 0.071117070 0.356231120 0.150646970 0.071801430 0.637268410 0.012226590 0.145558030 0.336063180 0.896069660 0.230860860 0.658322580 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.379000390 0.687723390 0.564473740 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374941420 0.943783340 0.591366940 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.185242460 0.864394610 0.519658640 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924412580 0.539255710 0.679138400 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784231920 0.200455830 0.555937160 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920502090 0.428840770 0.585919930 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704149160 0.436036510 0.514492520 0.757023620 0.098367930 0.359767150 0.666963480 0.098550490 0.651052030 0.506479600 0.186823210 0.337860890 0.393872130 0.148251970 0.662267080 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.835476550 0.718298610 0.585650220 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886566920 0.978431080 0.593512530 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691486750 0.907015370 0.519223990 0.774439330 0.622893030 0.359716800 0.670245070 0.579668290 0.651959320 0.518404930 0.682313640 0.334156250 0.426345330 0.590370620 0.679823530 0.558196190 0.345023170 0.692911860 0.541925930 0.268585420 0.583259060 0.829097550 0.778705910 0.698616370 0.121359270 0.365708450 0.673005040 0.175788440 0.644856370 0.628624500 0.664508530 0.501456920 0.762473520 0.410249510 0.652753790 0.785578120 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 0.614990360 0.227719760 0.559880100 0.080964950 0.014402060 0.619005130 0.768523290 0.857355520 0.694918340 0.148715730 0.269147610 0.674669720 0.119397680 0.613534460 0.660353190 0.761741900 0.527757590 0.765535320 0.498809640 0.609797850 0.797267180 0.407362490 0.654901140 0.741124030 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 0.30271054 0.08788256 0.60867836 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34383501 0.34745392 0.53680828 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33326785 0.59119283 0.61918841 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34420300 0.83855262 0.53919852 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81319164 0.12166343 0.61681676 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83667851 0.35294126 0.53584713 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81673804 0.65656645 0.65103437 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83968632 0.85614767 0.54466229 0.96559062 0.38716382 0.65071429 0.54202781 0.21690674 0.65022989 0.57625419 0.50907012 0.70125558 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30233921 0.18701718 0.55211001 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35748081 0.43724137 0.59535290 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19646776 0.40678818 0.51380736 0.26555304 0.07111707 0.35623112 0.15064697 0.07180143 0.63726841 0.01222659 0.14555803 0.33606318 0.89606966 0.23086086 0.65832258 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.37900039 0.68772339 0.56447374 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37494142 0.94378334 0.59136694 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18524246 0.86439461 0.51965864 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92441258 0.53925571 0.67913840 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78423192 0.20045583 0.55593716 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92050209 0.42884077 0.58591993 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70414916 0.43603651 0.51449252 0.75702362 0.09836793 0.35976715 0.66696348 0.09855049 0.65105203 0.50647960 0.18682321 0.33786089 0.39387213 0.14825197 0.66226708 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83547655 0.71829861 0.58565022 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88656692 0.97843108 0.59351253 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69148675 0.90701537 0.51922399 0.77443933 0.62289303 0.35971680 0.67024507 0.57966829 0.65195932 0.51840493 0.68231364 0.33415625 0.42634533 0.59037062 0.67982353 0.55819619 0.34502317 0.69291186 0.54192593 0.26858542 0.58325906 0.82909755 0.77870591 0.69861637 0.12135927 0.36570845 0.67300504 0.17578844 0.64485637 0.62862450 0.66450853 0.50145692 0.76247352 0.41024951 0.65275379 0.78557812 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 0.61499036 0.22771976 0.55988010 0.08096495 0.01440206 0.61900513 0.76852329 0.85735552 0.69491834 0.14871573 0.26914761 0.67466972 0.11939768 0.61353446 0.66035319 0.76174190 0.52775759 0.76553532 0.49880964 0.60979785 0.79726718 0.40736249 0.65490114 0.74112403 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.94970837 0.85635579 14.25992184 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35043836 3.38570218 12.57617261 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.24746858 5.76077212 14.50614793 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.35402418 8.17112507 12.63217038 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92399956 1.18552739 14.45058567 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15286314 3.43917258 12.55365509 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.95855682 6.39779359 15.25222489 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18217220 8.34257686 12.76017384 9.40902399 3.77264815 15.24472616 5.28169243 2.11360868 15.23337779 5.61520523 4.96054215 16.42879133 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94609001 1.82235525 12.93465664 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48340741 4.26061983 13.94773723 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91444472 3.96387420 12.03731441 2.58763380 0.69298749 8.34566869 1.46795228 0.69965611 14.92972038 0.11913981 1.41836402 7.87318064 8.73158951 2.24958210 15.42297074 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.69310108 6.70139678 13.22431015 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65354918 9.19652688 13.85435543 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80506181 8.42293769 12.17439633 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00777199 5.25468020 15.91063711 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64180678 1.95330575 13.02431788 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.96966693 4.17876169 13.72674463 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86145474 4.24887929 12.05336612 7.37668040 0.95852859 8.42850966 6.49910558 0.96030751 15.25263862 4.93529930 1.82046514 7.91529682 3.83801607 1.44461464 15.51538122 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.14115086 6.99933151 13.72042595 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63899177 9.53414554 13.90462163 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73806817 8.83824801 12.16421349 7.54638465 6.06966901 8.42733008 6.53108244 5.64847331 15.27389432 5.05150353 6.64868245 7.82850569 4.15444533 5.75276024 15.92668812 5.43924230 3.36201618 16.23331732 5.28069968 2.61718228 13.66440661 8.07899184 7.58795957 16.36696076 1.18256356 3.56358016 15.76694672 1.71293881 6.28368682 14.72721363 6.47518376 4.88635669 17.86298564 3.99760251 6.36064181 18.40427281 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 5.99266286 2.21897421 13.11669182 0.78894838 0.14033828 14.50185410 7.48873687 8.35434654 16.28032450 1.44913366 2.62266044 15.80594631 1.16344920 5.97847611 15.47054322 7.42265683 5.14263884 17.93471651 4.86056075 5.94206539 18.67812037 3.96947046 6.38156628 17.36281662 -------------------------------------------------------------------------------------------------------- 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 426164. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12098. 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 1364 (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) : 0.4232835E+04 (-0.2386060E+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 = 45926.25456292 -Hartree energ DENC = -76038.55638033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81196126 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02038377 eigenvalues EBANDS = -1927.75495847 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.83548556 eV energy without entropy = 4232.81510179 energy(sigma->0) = 4232.82869097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4661579E+04 (-0.4566959E+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 = 45926.25456292 -Hartree energ DENC = -76038.55638033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81196126 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01602583 eigenvalues EBANDS = -6589.33008253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.74399644 eV energy without entropy = -428.76002227 energy(sigma->0) = -428.74933838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5133417E+03 (-0.5110791E+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 = 45926.25456292 -Hartree energ DENC = -76038.55638033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81196126 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159754 eigenvalues EBANDS = -7102.66734439 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.08568659 eV energy without entropy = -942.09728413 energy(sigma->0) = -942.08955244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1229522E+02 (-0.1224832E+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 = 45926.25456292 -Hartree energ DENC = -76038.55638033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81196126 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159610 eigenvalues EBANDS = -7114.96256708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.38091073 eV energy without entropy = -954.39250683 energy(sigma->0) = -954.38477609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4042772E+00 (-0.4037070E+00) number of electron 560.0000004 magnetization augmentation part 51.8792157 magnetization Broyden mixing: rms(total) = 0.81142E+01 rms(broyden)= 0.81085E+01 rms(prec ) = 0.84263E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -76038.55638033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81196126 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159609 eigenvalues EBANDS = -7115.36684428 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.78518794 eV energy without entropy = -954.79678402 energy(sigma->0) = -954.78905330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081109E+03 (-0.4707585E+02) number of electron 560.0000008 magnetization augmentation part 42.2250327 magnetization Broyden mixing: rms(total) = 0.37576E+01 rms(broyden)= 0.37553E+01 rms(prec ) = 0.37903E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 1.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77342.82925384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.67285432 PAW double counting = 45843.26699283 -45446.59708649 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5763.17109090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67425429 eV energy without entropy = -846.68585016 energy(sigma->0) = -846.67811958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4563263E+00 (-0.1435924E+01) number of electron 560.0000010 magnetization augmentation part 41.5498656 magnetization Broyden mixing: rms(total) = 0.14586E+01 rms(broyden)= 0.14583E+01 rms(prec ) = 0.14865E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.2760 1.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77549.14421862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.67852871 PAW double counting = 65387.95556143 -64990.92620454 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5567.76492482 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21792803 eV energy without entropy = -846.22952394 energy(sigma->0) = -846.22179333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3268715E+00 (-0.9717505E-01) number of electron 560.0000009 magnetization augmentation part 41.7607529 magnetization Broyden mixing: rms(total) = 0.59622E+00 rms(broyden)= 0.59620E+00 rms(prec ) = 0.61341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 1.0855 1.0855 2.5007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77645.80964254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.60192628 PAW double counting = 75323.11241048 -74926.13353800 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5474.64554255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89105650 eV energy without entropy = -845.90265241 energy(sigma->0) = -845.89492181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4138811E-01 (-0.4155403E-01) number of electron 560.0000009 magnetization augmentation part 41.6855106 magnetization Broyden mixing: rms(total) = 0.85856E-01 rms(broyden)= 0.85809E-01 rms(prec ) = 0.96281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 2.5203 1.3645 1.0327 1.0327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77770.16396605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47979490 PAW double counting = 83150.42868096 -82754.01909383 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5355.55841419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84966839 eV energy without entropy = -845.86126430 energy(sigma->0) = -845.85353369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6050078E-02 (-0.7153987E-02) number of electron 560.0000009 magnetization augmentation part 41.6452851 magnetization Broyden mixing: rms(total) = 0.60913E-01 rms(broyden)= 0.60885E-01 rms(prec ) = 0.69039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 2.5529 1.6072 1.0191 1.0191 0.6609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77792.71586749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00654486 PAW double counting = 82741.41040799 -82344.96531929 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5333.57481436 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85571847 eV energy without entropy = -845.86731438 energy(sigma->0) = -845.85958377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.6351021E-03 (-0.6561591E-03) number of electron 560.0000009 magnetization augmentation part 41.6572783 magnetization Broyden mixing: rms(total) = 0.34741E-01 rms(broyden)= 0.34738E-01 rms(prec ) = 0.43513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 2.5157 2.2199 1.0260 1.0260 1.0040 1.0040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77803.72744005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12027193 PAW double counting = 82533.50767386 -82136.98449754 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5322.75442140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85508337 eV energy without entropy = -845.86667928 energy(sigma->0) = -845.85894867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2173919E-03 (-0.6717262E-03) number of electron 560.0000009 magnetization augmentation part 41.6574491 magnetization Broyden mixing: rms(total) = 0.11701E-01 rms(broyden)= 0.11689E-01 rms(prec ) = 0.21078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 2.9359 2.5179 1.1415 1.1415 0.9104 0.9129 0.9129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77821.30497706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26996386 PAW double counting = 82200.82718777 -81804.23600689 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5305.39479827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85530076 eV energy without entropy = -845.86689667 energy(sigma->0) = -845.85916606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2577389E-02 (-0.4385758E-03) number of electron 560.0000009 magnetization augmentation part 41.6623528 magnetization Broyden mixing: rms(total) = 0.13459E-01 rms(broyden)= 0.13453E-01 rms(prec ) = 0.17741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 3.1048 2.5465 1.1408 1.1408 1.1484 1.1484 0.8890 0.8890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77834.53964007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.34523319 PAW double counting = 82093.51091651 -81696.87060358 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5292.28711402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85787815 eV energy without entropy = -845.86947406 energy(sigma->0) = -845.86174345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3732300E-02 (-0.3044146E-03) number of electron 560.0000009 magnetization augmentation part 41.6618106 magnetization Broyden mixing: rms(total) = 0.94192E-02 rms(broyden)= 0.94102E-02 rms(prec ) = 0.12336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5922 3.4219 2.4403 2.1550 1.1768 1.1768 0.9181 1.0309 1.0050 1.0050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77842.45522952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37251071 PAW double counting = 82140.77881361 -81744.13797086 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5284.40306422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.86161045 eV energy without entropy = -845.87320636 energy(sigma->0) = -845.86547575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4573575E-02 (-0.1333141E-03) number of electron 560.0000009 magnetization augmentation part 41.6597491 magnetization Broyden mixing: rms(total) = 0.41652E-02 rms(broyden)= 0.41588E-02 rms(prec ) = 0.58637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7007 4.7109 2.7476 2.4876 1.0909 1.0909 1.0802 1.0802 0.9170 0.9170 0.8850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77851.34718700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40931233 PAW double counting = 82236.64176330 -81840.00881819 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5275.54458430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.86618402 eV energy without entropy = -845.87777994 energy(sigma->0) = -845.87004933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2138818E-02 (-0.3884960E-04) number of electron 560.0000009 magnetization augmentation part 41.6587223 magnetization Broyden mixing: rms(total) = 0.38328E-02 rms(broyden)= 0.38317E-02 rms(prec ) = 0.45157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7142 5.2919 2.8099 2.4741 1.0318 1.0318 1.0344 1.0344 1.1919 1.1331 0.9070 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77855.59532741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41391962 PAW double counting = 82251.01714587 -81854.38765506 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5271.29973569 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.86832284 eV energy without entropy = -845.87991875 energy(sigma->0) = -845.87218815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1040814E-02 (-0.2749505E-04) number of electron 560.0000009 magnetization augmentation part 41.6588196 magnetization Broyden mixing: rms(total) = 0.27353E-02 rms(broyden)= 0.27330E-02 rms(prec ) = 0.31929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7120 5.6281 2.8103 2.4564 1.3117 1.3117 0.9938 0.9938 1.2022 1.0580 1.0580 0.8598 0.8598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77856.83728151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41019704 PAW double counting = 82237.91494028 -81841.28619736 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5270.05435193 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.86936366 eV energy without entropy = -845.88095957 energy(sigma->0) = -845.87322896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.7144234E-03 (-0.3593441E-05) number of electron 560.0000009 magnetization augmentation part 41.6591217 magnetization Broyden mixing: rms(total) = 0.13649E-02 rms(broyden)= 0.13646E-02 rms(prec ) = 0.17437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8587 6.8263 3.1669 2.5000 2.5000 1.1816 1.1816 1.0473 1.0473 0.8847 0.9558 0.9558 0.9578 0.9578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77857.52845259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40687538 PAW double counting = 82227.50329182 -81830.87506137 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5269.36006116 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87007808 eV energy without entropy = -845.88167399 energy(sigma->0) = -845.87394338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5852273E-03 (-0.3829210E-05) number of electron 560.0000009 magnetization augmentation part 41.6593281 magnetization Broyden mixing: rms(total) = 0.70155E-03 rms(broyden)= 0.70084E-03 rms(prec ) = 0.85448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8489 7.1342 3.3340 2.5510 2.4906 0.9776 0.9776 1.2262 1.2262 1.0261 1.0261 0.8744 0.8744 1.0833 1.0833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77858.27167346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40478175 PAW double counting = 82220.96835870 -81824.34110945 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5268.61435067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87066331 eV energy without entropy = -845.88225922 energy(sigma->0) = -845.87452861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.9859855E-04 (-0.3087435E-05) number of electron 560.0000009 magnetization augmentation part 41.6591875 magnetization Broyden mixing: rms(total) = 0.65131E-03 rms(broyden)= 0.65016E-03 rms(prec ) = 0.73326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7970 7.3174 3.4145 2.7670 2.4751 1.2506 1.2506 0.9764 0.9764 1.1209 1.1209 0.9422 0.9422 0.8925 0.8925 0.6158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77858.37512179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40639823 PAW double counting = 82222.51958311 -81825.89199405 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5268.51295724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87076190 eV energy without entropy = -845.88235782 energy(sigma->0) = -845.87462721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4423158E-04 (-0.2899159E-06) number of electron 560.0000009 magnetization augmentation part 41.6592853 magnetization Broyden mixing: rms(total) = 0.54987E-03 rms(broyden)= 0.54984E-03 rms(prec ) = 0.60173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8117 7.4292 3.6442 2.7695 2.4443 1.5367 0.9662 0.9662 1.2102 1.2102 1.0364 1.0364 1.0621 1.0621 0.8730 0.8703 0.8703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77858.41496966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40651265 PAW double counting = 82221.68777865 -81825.05921555 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5268.47424205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87080614 eV energy without entropy = -845.88240205 energy(sigma->0) = -845.87467144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2911470E-04 (-0.2557071E-06) number of electron 560.0000009 magnetization augmentation part 41.6593228 magnetization Broyden mixing: rms(total) = 0.22114E-03 rms(broyden)= 0.22095E-03 rms(prec ) = 0.25846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8959 7.8664 4.6420 2.9113 2.5015 2.1756 0.9747 0.9747 1.2157 1.2157 0.9750 0.9750 1.0109 1.0109 1.0339 1.0339 0.8561 0.8561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77858.45054605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40683049 PAW double counting = 82223.58726339 -81826.95808266 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5268.43963024 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87083525 eV energy without entropy = -845.88243117 energy(sigma->0) = -845.87470056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1160888E-04 (-0.1420864E-06) number of electron 560.0000009 magnetization augmentation part 41.6592733 magnetization Broyden mixing: rms(total) = 0.12044E-03 rms(broyden)= 0.12029E-03 rms(prec ) = 0.13971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8816 7.8576 4.7891 2.8733 2.4947 2.4215 1.3093 1.3093 0.9797 0.9797 1.0778 1.0778 1.1548 0.9929 0.9929 1.0059 0.8524 0.8504 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77858.50370671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40774447 PAW double counting = 82224.04984456 -81827.42039532 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5268.38766368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87084686 eV energy without entropy = -845.88244277 energy(sigma->0) = -845.87471216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2329107E-05 (-0.6672398E-07) number of electron 560.0000009 magnetization augmentation part 41.6592733 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.25456292 -Hartree energ DENC = -77858.52247818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40802015 PAW double counting = 82224.47318880 -81827.84390073 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5268.36900905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.87084919 eV energy without entropy = -845.88244510 energy(sigma->0) = -845.87471449 -------------------------------------------------------------------------------------------------------- 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 -90.2887 2 -90.2880 3 -90.2215 4 -89.9551 5 -90.0590 6 -90.2164 7 -90.3825 8 -90.1788 9 -90.2343 10 -90.3073 11 -89.9285 12 -90.4143 13 -90.2044 14 -90.2941 15 -90.4345 16 -90.2695 17 -91.1987 18 -89.9683 19 -90.3663 20 -90.1879 21 -90.4507 22 -90.2270 23 -90.1657 24 -90.6601 25 -89.9482 26 -90.5515 27 -90.1826 28 -91.2206 29 -90.8205 30 -90.6102 31 -91.0458 32 -75.4459 33 -76.2869 34 -76.1434 35 -75.9981 36 -76.4590 37 -76.1031 38 -76.1374 39 -75.8647 40 -76.0590 41 -76.2155 42 -76.0681 43 -75.7049 44 -76.1795 45 -76.2966 46 -76.1819 47 -76.7334 48 -75.4738 49 -75.9794 50 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-0.125295 1.08982 8.71998 3.43246 -0.001603 -0.010227 -0.032245 0.84398 8.52481 10.85858 0.350807 -0.136189 -0.041000 3.48793 8.48349 5.35145 -0.012896 -0.029787 -0.080520 3.35402 8.17113 12.63217 0.030883 -0.064531 -0.019725 6.07189 1.67656 9.05853 0.014500 -0.050037 -0.196074 8.45604 0.95268 7.21879 0.075672 -0.027440 -0.096895 7.92400 1.18553 14.45059 -0.009837 0.072318 -0.012096 5.79779 3.58460 3.47826 0.035588 -0.019741 -0.007728 5.83046 4.12716 10.79817 -0.307769 0.844673 -0.222049 8.23616 3.37556 5.37470 0.017379 0.055626 -0.078549 8.15286 3.43917 12.55366 -0.019236 0.028367 0.007107 6.14379 6.60354 9.02142 -0.064255 -0.079152 0.119134 8.51838 5.88055 7.14556 0.053517 0.022028 0.028920 7.95856 6.39779 15.25222 0.539716 0.155066 -0.098712 5.86898 8.46188 3.45629 0.037657 -0.000050 0.008160 5.73321 9.00119 10.85066 0.308536 -0.638389 0.557791 8.33456 8.27454 5.30321 0.003994 0.005639 -0.103462 8.18217 8.34258 12.76017 0.033729 -0.080314 0.014578 9.40902 3.77265 15.24473 -0.108913 0.064745 -0.012309 5.28169 2.11361 15.23338 0.027532 -0.236962 -0.251801 5.61521 4.96054 16.42879 -0.116876 0.022531 -0.796886 0.68013 0.15666 2.41968 -0.010415 -0.015627 0.015554 0.77674 0.28839 10.27115 -0.121283 0.003709 -0.067341 2.92021 2.35439 6.28671 0.004671 0.010106 0.030776 2.94609 1.82236 12.93466 -0.008733 -0.071795 0.064322 1.48725 2.62644 2.51923 0.006236 0.038471 0.006996 1.50449 2.70336 9.72062 -0.028700 -0.151626 -0.074358 4.05737 4.77897 6.27447 0.022797 -0.073563 -0.011608 3.48341 4.26062 13.94774 0.083868 0.000044 0.099431 4.51547 3.01862 4.31122 0.032143 -0.021269 0.006829 4.35234 3.66185 11.25916 -0.536493 -0.664452 1.337354 2.15280 4.25210 4.55288 -0.041201 0.020994 0.014617 1.91444 3.96387 12.03731 0.023439 -0.001236 -0.034952 2.58763 0.69299 8.34567 0.026516 -0.004497 -0.022271 1.46795 0.69966 14.92972 0.049117 -0.010893 -0.086692 0.11914 1.41836 7.87318 -0.037543 0.026801 -0.030058 8.73159 2.24958 15.42297 -0.047966 0.016670 0.009732 0.47749 5.07869 2.56876 -0.005707 -0.014232 0.020171 0.67346 5.14452 10.10211 -0.265769 0.157785 -0.450558 2.98699 7.24018 6.28258 -0.014922 0.049654 -0.010458 3.69310 6.70140 13.22431 0.243546 -0.046554 0.282231 1.59822 7.43957 2.49717 0.003490 -0.001146 0.016855 1.38621 7.59228 9.65365 -0.030470 0.127426 0.046692 4.09230 9.67716 6.28416 0.019630 -0.029261 0.018563 3.65355 9.19653 13.85436 0.015398 0.072739 0.047854 4.62673 7.89546 4.34654 0.014166 0.003384 0.026986 4.26854 8.48829 11.32903 0.143533 -0.026792 -0.076139 2.25809 9.11915 4.50065 -0.020174 0.025934 0.026619 1.80506 8.42294 12.17440 0.063669 -0.102620 -0.017175 2.68258 5.63446 8.39551 0.059478 0.023012 -0.068796 0.26254 6.26723 7.65904 -0.009966 0.063659 -0.076225 9.00777 5.25468 15.91064 -0.029226 -0.149907 -0.022124 5.41966 9.63397 2.44706 0.010771 -0.014188 0.009408 5.59094 0.79048 10.34187 0.078688 -0.050931 0.234997 7.94797 1.90773 6.00750 -0.026925 0.026621 0.035894 7.64181 1.95331 13.02432 0.011259 -0.021728 0.049067 6.32127 2.31611 2.53522 -0.016988 0.022953 0.006087 6.40232 3.17232 9.60885 0.084730 -0.052700 0.189678 8.54868 4.34355 6.64167 -0.012787 -0.088308 -0.036086 8.96967 4.17876 13.72674 0.046682 0.012638 0.020191 9.48451 3.21744 4.35364 0.053188 -0.031928 -0.003385 9.20524 3.18990 11.41077 1.095757 -0.321884 -1.756729 6.96219 3.95791 4.55639 -0.043460 0.013634 0.010717 6.86145 4.24888 12.05337 0.056430 -0.018396 0.008796 7.37668 0.95853 8.42851 -0.086852 0.025786 0.076407 6.49911 0.96031 15.25264 0.047402 0.136704 0.055984 4.93530 1.82047 7.91530 0.072213 0.016573 0.081597 3.83802 1.44461 15.51538 -0.228584 -0.099064 -0.046323 5.38295 4.77343 2.47535 -0.006237 -0.002032 -0.010667 5.71103 5.65066 10.26152 -0.187087 0.068052 -0.342816 8.03299 6.78748 5.88898 -0.032542 0.040702 0.000468 8.14115 6.99933 13.72043 0.098115 0.135915 -0.163132 6.36138 7.17899 2.51733 0.011573 0.017615 0.010254 6.30128 8.10329 9.62575 -0.002940 0.118866 -0.050035 8.65088 9.21306 6.59520 0.010189 -0.027795 0.015310 8.63899 9.53415 13.90462 -0.053897 0.062521 0.059908 9.58184 8.14126 4.28272 0.062610 -0.026396 0.012428 9.10970 8.08260 11.38462 -0.785140 0.366411 1.727400 7.06457 8.87128 4.48811 -0.057429 0.041081 -0.004953 6.73807 8.83825 12.16421 0.052033 -0.020362 0.019575 7.54638 6.06967 8.42733 -0.020395 -0.008341 -0.007208 6.53108 5.64847 15.27389 0.016808 -0.112209 -0.329263 5.05150 6.64868 7.82851 0.005327 0.021295 -0.047728 4.15445 5.75276 15.92669 0.506921 -0.438282 0.032945 5.43924 3.36202 16.23332 -0.045637 -0.419850 -0.118926 5.28070 2.61718 13.66441 -0.008740 0.045828 -0.155035 8.07899 7.58796 16.36696 -0.005494 0.031216 0.088918 1.18256 3.56358 15.76695 0.073544 0.043520 0.006585 1.71294 6.28369 14.72721 0.353860 0.043716 0.335742 6.47518 4.88636 17.86299 -0.633876 0.712733 -0.076209 3.99760 6.36064 18.40427 0.577786 -0.174753 -0.888651 0.98784 1.10046 2.51593 0.002959 -0.015828 -0.012841 1.92887 2.91052 1.70251 0.007321 -0.015360 -0.003767 0.91756 5.97300 2.56970 0.009755 0.009595 -0.010355 2.02938 7.68826 1.66312 0.000429 -0.015313 0.006106 5.75480 0.82636 2.53414 0.003427 -0.014168 -0.027595 6.69750 2.58163 1.68004 0.000247 -0.011377 0.002768 5.75744 5.69562 2.54052 0.013416 0.016950 -0.010540 6.75099 7.43171 1.66419 0.004332 -0.019357 0.005335 5.99266 2.21897 13.11669 0.001336 -0.038631 0.002530 0.78895 0.14034 14.50185 0.009314 0.017701 0.019125 7.48874 8.35435 16.28032 -0.003722 0.037353 0.015451 1.44913 2.62266 15.80595 0.018906 -0.055718 0.001811 1.16345 5.97848 15.47054 0.115344 -0.039472 0.175037 7.42266 5.14264 17.93472 -0.669490 0.206706 -0.308196 4.86056 5.94207 18.67812 -0.788932 0.530601 -0.283122 3.96947 6.38157 17.36282 -0.087372 0.023561 2.227490 ----------------------------------------------------------------------------------- total drift: 0.069717 0.055566 0.050523 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.8708491890 eV energy without entropy= -845.8824451034 energy(sigma->0) = -845.87471449 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.982 0.499 2.112 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.149 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.617 0.946 0.473 2.036 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.515 2.123 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.471 2.038 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.032 0.558 2.227 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.621 0.954 0.477 2.052 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.600 0.896 0.435 1.931 29 0.623 0.955 0.472 2.051 30 0.628 0.980 0.500 2.108 31 0.611 0.917 0.449 1.977 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.219 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.005 0.006 4.246 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.237 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 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 1.235 2.984 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 2.990 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.232 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.946 0.006 4.193 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 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 4.242 76 1.241 2.949 0.007 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.008 4.225 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.972 0.005 4.205 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 4.187 87 1.229 3.009 0.004 4.242 88 1.238 2.959 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 1.241 2.996 0.007 4.243 93 1.231 3.007 0.005 4.242 94 1.236 2.944 0.005 4.184 95 1.232 3.007 0.005 4.244 96 1.245 2.985 0.010 4.240 97 1.243 2.957 0.011 4.211 98 1.246 2.959 0.011 4.216 99 1.243 2.960 0.010 4.213 100 1.239 2.945 0.009 4.193 101 1.251 2.901 0.013 4.164 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.146 0.005 0.000 0.152 116 0.149 0.005 0.000 0.154 117 0.135 0.005 0.000 0.140 -------------------------------------------------- tot 108.08 239.19 16.06 363.33 total amount of memory used by VASP MPI-rank0 426164. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12098. 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): 1082.331 User time (sec): 899.050 System time (sec): 183.282 Elapsed time (sec): 1082.896 Maximum memory used (kb): 944016. Average memory used (kb): N/A Minor page faults: 331689 Major page faults: 0 Voluntary context switches: 22699