vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 22:32:54 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.536- 43 1.64 39 1.64 35 1.65 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.328 0.592 0.617- 39 1.62 51 1.65 99 1.66 94 1.69 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 0.657 0.651- 92 1.63 97 1.63 82 1.66 62 1.68 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.543 0.213 0.649- 78 1.61 95 1.62 96 1.65 76 1.66 31 0.570 0.510 0.701- 92 1.67 95 1.68 100 1.78 94 1.79 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.552- 3 1.64 7 1.65 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.357 0.438 0.595- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.67 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.152 0.071 0.638- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.658- 17 1.65 29 1.68 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.377 0.687 0.563- 14 1.62 10 1.65 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.63 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.865 0.520- 12 1.63 14 1.63 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.924 0.538 0.679- 29 1.67 24 1.68 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.200 0.556- 21 1.64 17 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.921 0.428 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.704 0.436 0.515- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.662- 30 1.61 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 0.834 0.718 0.585- 28 1.65 24 1.66 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.672 0.579 0.651- 24 1.63 31 1.67 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.417 0.598 0.679- 10 1.69 31 1.79 95 0.567 0.339 0.694- 30 1.62 31 1.68 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.168 0.645 0.627- 114 0.98 10 1.66 100 0.670 0.498 0.764- 115 1.01 31 1.78 101 0.409 0.658 0.782- 117 1.02 116 1.09 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.227 0.560- 96 0.98 111 0.082 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.270 0.675- 98 0.98 114 0.120 0.613 0.661- 99 0.98 115 0.769 0.526 0.770- 100 1.01 116 0.495 0.608 0.804- 101 1.09 117 0.373 0.681 0.742- 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 0.303160740 0.088402140 0.608961840 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343263540 0.346874190 0.536355150 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.327594560 0.592168100 0.617477980 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.343726390 0.839869560 0.538974070 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813767920 0.121371270 0.616712550 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836622650 0.352807410 0.535880440 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.819019290 0.657064150 0.651056550 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839561780 0.855696180 0.544615010 0.965274510 0.386800360 0.650691640 0.543154750 0.213088230 0.649254910 0.570126250 0.509658320 0.700805470 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.301848170 0.186863930 0.552241390 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357194220 0.437641790 0.594794960 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196340240 0.406740640 0.513602650 0.265553040 0.071117070 0.356231120 0.151682680 0.071212510 0.637503760 0.012226590 0.145558030 0.336063180 0.896612130 0.230083820 0.658281870 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.377175650 0.687224130 0.562838010 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375435290 0.944225040 0.591466990 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.184935120 0.864662590 0.519577510 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.923883240 0.538355560 0.679005690 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.783978750 0.200440130 0.555996990 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920779780 0.428080960 0.585859080 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704091960 0.435815500 0.514531080 0.757023620 0.098367930 0.359767150 0.668206800 0.097654580 0.650922640 0.506479600 0.186823210 0.337860890 0.393192680 0.149958610 0.662297230 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.834474890 0.718206940 0.585407660 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886381160 0.977814640 0.593565590 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691459280 0.906711000 0.519227090 0.774439330 0.622893030 0.359716800 0.671759450 0.578769530 0.650916120 0.518404930 0.682313640 0.334156250 0.416713570 0.597620050 0.679416350 0.566771150 0.338561360 0.693804240 0.541747460 0.268694400 0.582945890 0.828708490 0.778913170 0.698664500 0.121138570 0.366104010 0.673407410 0.167760320 0.645483280 0.626547310 0.670055350 0.497884670 0.764404070 0.409088690 0.658088560 0.782080760 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 0.614767530 0.227413700 0.559830050 0.081864230 0.014175350 0.619157120 0.767726640 0.857128170 0.694732260 0.148671260 0.269673210 0.674966660 0.120383360 0.612606790 0.660865170 0.769150170 0.525565940 0.770293980 0.495469930 0.608369400 0.803557950 0.373416410 0.680512650 0.742262030 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 0.30316074 0.08840214 0.60896184 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34326354 0.34687419 0.53635515 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.32759456 0.59216810 0.61747798 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34372639 0.83986956 0.53897407 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81376792 0.12137127 0.61671255 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83662265 0.35280741 0.53588044 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81901929 0.65706415 0.65105655 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83956178 0.85569618 0.54461501 0.96527451 0.38680036 0.65069164 0.54315475 0.21308823 0.64925491 0.57012625 0.50965832 0.70080547 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30184817 0.18686393 0.55224139 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35719422 0.43764179 0.59479496 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19634024 0.40674064 0.51360265 0.26555304 0.07111707 0.35623112 0.15168268 0.07121251 0.63750376 0.01222659 0.14555803 0.33606318 0.89661213 0.23008382 0.65828187 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.37717565 0.68722413 0.56283801 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37543529 0.94422504 0.59146699 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18493512 0.86466259 0.51957751 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92388324 0.53835556 0.67900569 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78397875 0.20044013 0.55599699 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92077978 0.42808096 0.58585908 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70409196 0.43581550 0.51453108 0.75702362 0.09836793 0.35976715 0.66820680 0.09765458 0.65092264 0.50647960 0.18682321 0.33786089 0.39319268 0.14995861 0.66229723 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83447489 0.71820694 0.58540766 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88638116 0.97781464 0.59356559 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69145928 0.90671100 0.51922709 0.77443933 0.62289303 0.35971680 0.67175945 0.57876953 0.65091612 0.51840493 0.68231364 0.33415625 0.41671357 0.59762005 0.67941635 0.56677115 0.33856136 0.69380424 0.54174746 0.26869440 0.58294589 0.82870849 0.77891317 0.69866450 0.12113857 0.36610401 0.67340741 0.16776032 0.64548328 0.62654731 0.67005535 0.49788467 0.76440407 0.40908869 0.65808856 0.78208076 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 0.61476753 0.22741370 0.55983005 0.08186423 0.01417535 0.61915712 0.76772664 0.85712817 0.69473226 0.14867126 0.26967321 0.67496666 0.12038336 0.61260679 0.66086517 0.76915017 0.52556594 0.77029398 0.49546993 0.60836940 0.80355795 0.37341641 0.68051265 0.74226203 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.95409526 0.86141874 14.26656312 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34486978 3.38005311 12.56555682 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.19218622 5.77027546 14.46607652 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.34937994 8.18395775 12.62691204 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92961502 1.18268049 14.44814427 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15231882 3.43786830 12.55443547 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.98078605 6.40264334 15.25274452 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18095864 8.33817740 12.75906618 9.40594371 3.76910648 15.24419552 5.29267369 2.07639990 15.21053627 5.55549262 4.96627376 16.41824629 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94130516 1.82086193 12.93773457 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48061478 4.26452165 13.93466599 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91320213 3.96341095 12.03251853 2.58763380 0.69298749 8.34566869 1.47804457 0.69391749 14.93523409 0.11913981 1.41836402 7.87318064 8.73687551 2.24201037 15.42201700 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.67532023 6.69653183 13.18598879 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65836161 9.20083094 13.85669937 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80206699 8.42554897 12.17249564 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00261393 5.24590885 15.90752802 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.63933981 1.95315277 13.02571956 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97237283 4.17135786 13.72531905 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86089737 4.24672569 12.05426949 7.37668040 0.95852859 8.42850966 6.51122089 0.95157748 15.24960731 4.93529930 1.82046514 7.91529682 3.83139530 1.46124468 15.51608757 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.13139036 6.99843825 13.71474333 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63718167 9.52813875 13.90586470 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73780049 8.83528213 12.16428611 7.54638465 6.06966901 8.42733008 6.54583904 5.63971551 15.24945457 5.05150353 6.64868245 7.82850569 4.06059037 5.82340101 15.91714883 5.52279945 3.29905023 16.25422372 5.27896061 2.61824422 13.65706977 8.07520071 7.58997918 16.36808833 1.18041299 3.56743463 15.77637331 1.63471024 6.28979563 14.67854988 6.52923375 4.85154755 17.90821394 3.98629110 6.41262552 18.32233778 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 5.99049154 2.21599187 13.11551927 0.79771125 0.13812915 14.50541488 7.48097405 8.35213117 16.27596507 1.44870033 2.62778205 15.81290292 1.17305398 5.96943660 15.48253773 7.49484538 5.12128270 18.04620087 4.82801755 5.92814611 18.82549851 3.63868899 6.63113303 17.38947731 -------------------------------------------------------------------------------------------------------- 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 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1354 Maximum index for augmentation-charges 1356 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4224102E+04 (-0.2384905E+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 = 45926.29389164 -Hartree energ DENC = -76053.89355560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.94034497 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02695325 eigenvalues EBANDS = -1920.32540202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.10214866 eV energy without entropy = 4224.07519541 energy(sigma->0) = 4224.09316424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4651839E+04 (-0.4556482E+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 = 45926.29389164 -Hartree energ DENC = -76053.89355560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.94034497 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00699874 eigenvalues EBANDS = -6572.14490195 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.73730578 eV energy without entropy = -427.74430452 energy(sigma->0) = -427.73963869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128796E+03 (-0.5105855E+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 = 45926.29389164 -Hartree energ DENC = -76053.89355560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.94034497 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01946752 eigenvalues EBANDS = -7085.03698139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.61691644 eV energy without entropy = -940.63638396 energy(sigma->0) = -940.62340561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1232972E+02 (-0.1228277E+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 = 45926.29389164 -Hartree energ DENC = -76053.89355560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.94034497 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01943463 eigenvalues EBANDS = -7097.36667097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.94663891 eV energy without entropy = -952.96607355 energy(sigma->0) = -952.95311713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4016035E+00 (-0.4010584E+00) number of electron 559.9999905 magnetization augmentation part 51.8595951 magnetization Broyden mixing: rms(total) = 0.80963E+01 rms(broyden)= 0.80906E+01 rms(prec ) = 0.84096E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -76053.89355560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.94034497 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01928717 eigenvalues EBANDS = -7097.76812706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.34824246 eV energy without entropy = -953.36752963 energy(sigma->0) = -953.35467151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081224E+03 (-0.4720374E+02) number of electron 559.9999923 magnetization augmentation part 42.1706364 magnetization Broyden mixing: rms(total) = 0.37470E+01 rms(broyden)= 0.37446E+01 rms(prec ) = 0.37796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1288 1.1288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77360.34750583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.73483920 PAW double counting = 45729.62082588 -45332.91315809 entropy T*S EENTRO = 0.01492443 eigenvalues EBANDS = -5743.34679422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.22580599 eV energy without entropy = -845.24073042 energy(sigma->0) = -845.23078080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4364477E+00 (-0.1431453E+01) number of electron 559.9999924 magnetization augmentation part 41.5176946 magnetization Broyden mixing: rms(total) = 0.14589E+01 rms(broyden)= 0.14586E+01 rms(prec ) = 0.14869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 1.2739 1.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77564.62089709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.44911875 PAW double counting = 65043.12386636 -64645.99881968 entropy T*S EENTRO = 0.01299476 eigenvalues EBANDS = -5549.76668402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.78935829 eV energy without entropy = -844.80235305 energy(sigma->0) = -844.79368987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3169007E+00 (-0.9476194E-01) number of electron 559.9999923 magnetization augmentation part 41.7202683 magnetization Broyden mixing: rms(total) = 0.59770E+00 rms(broyden)= 0.59768E+00 rms(prec ) = 0.61488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5607 1.0852 1.0852 2.5117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77663.51088211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.37778372 PAW double counting = 74941.91240690 -74544.85179667 entropy T*S EENTRO = 0.01294802 eigenvalues EBANDS = -5454.42398003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.47245754 eV energy without entropy = -844.48540556 energy(sigma->0) = -844.47677355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3650641E-01 (-0.4174088E-01) number of electron 559.9999924 magnetization augmentation part 41.6478874 magnetization Broyden mixing: rms(total) = 0.87067E-01 rms(broyden)= 0.87023E-01 rms(prec ) = 0.97443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 2.5176 1.3419 1.0283 1.0283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77790.19424516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.22567712 PAW double counting = 82774.91371180 -82378.40744008 entropy T*S EENTRO = 0.01283232 eigenvalues EBANDS = -5332.99754976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.43595113 eV energy without entropy = -844.44878345 energy(sigma->0) = -844.44022857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4317057E-02 (-0.6468062E-02) number of electron 559.9999924 magnetization augmentation part 41.6107810 magnetization Broyden mixing: rms(total) = 0.59401E-01 rms(broyden)= 0.59374E-01 rms(prec ) = 0.67938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 2.5554 1.6424 1.0190 1.0190 0.7019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77812.24426655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.69985210 PAW double counting = 82319.43241408 -81922.89236703 entropy T*S EENTRO = 0.01281426 eigenvalues EBANDS = -5311.45977768 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.44026819 eV energy without entropy = -844.45308244 energy(sigma->0) = -844.44453961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.1440501E-02 (-0.7067313E-03) number of electron 559.9999924 magnetization augmentation part 41.6210068 magnetization Broyden mixing: rms(total) = 0.31833E-01 rms(broyden)= 0.31829E-01 rms(prec ) = 0.41133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.5161 2.2717 1.0084 1.0084 1.0056 1.0056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77825.52959359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.85129122 PAW double counting = 82094.52998877 -81697.90817198 entropy T*S EENTRO = 0.01284613 eigenvalues EBANDS = -5298.40625087 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.43882768 eV energy without entropy = -844.45167382 energy(sigma->0) = -844.44310973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.9906137E-03 (-0.5900726E-03) number of electron 559.9999924 magnetization augmentation part 41.6216536 magnetization Broyden mixing: rms(total) = 0.11267E-01 rms(broyden)= 0.11257E-01 rms(prec ) = 0.21007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 2.9693 2.5123 1.1510 1.1510 0.9143 0.9258 0.9258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77843.42102138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.99623282 PAW double counting = 81778.77293739 -81382.08538713 entropy T*S EENTRO = 0.01293225 eigenvalues EBANDS = -5280.72459365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.43783707 eV energy without entropy = -844.45076932 energy(sigma->0) = -844.44214782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1570400E-02 (-0.3991369E-03) number of electron 559.9999924 magnetization augmentation part 41.6260732 magnetization Broyden mixing: rms(total) = 0.12756E-01 rms(broyden)= 0.12750E-01 rms(prec ) = 0.17227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 3.0776 2.5476 1.1522 1.1522 1.1649 1.1649 0.8821 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77857.84326713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.08120942 PAW double counting = 81684.55293003 -81287.82105014 entropy T*S EENTRO = 0.01295985 eigenvalues EBANDS = -5266.43325214 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.43940747 eV energy without entropy = -844.45236732 energy(sigma->0) = -844.44372742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3420235E-02 (-0.2565023E-03) number of electron 559.9999924 magnetization augmentation part 41.6244178 magnetization Broyden mixing: rms(total) = 0.84584E-02 rms(broyden)= 0.84497E-02 rms(prec ) = 0.11587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5889 3.4349 2.4842 2.0892 1.1718 1.1718 0.8980 1.0382 1.0058 1.0058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77866.35777745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.11219721 PAW double counting = 81738.05504008 -81341.32739052 entropy T*S EENTRO = 0.01296878 eigenvalues EBANDS = -5257.94892845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.44282771 eV energy without entropy = -844.45579649 energy(sigma->0) = -844.44715063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4338626E-02 (-0.1100375E-03) number of electron 559.9999924 magnetization augmentation part 41.6236265 magnetization Broyden mixing: rms(total) = 0.36249E-02 rms(broyden)= 0.36187E-02 rms(prec ) = 0.54195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7299 4.8957 2.7918 2.4678 1.0769 1.0769 1.1092 1.1092 0.8846 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77875.65619031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14433380 PAW double counting = 81815.51640773 -81418.79212758 entropy T*S EENTRO = 0.01302595 eigenvalues EBANDS = -5248.68367856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.44716633 eV energy without entropy = -844.46019228 energy(sigma->0) = -844.45150831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2171067E-02 (-0.4056784E-04) number of electron 559.9999924 magnetization augmentation part 41.6222984 magnetization Broyden mixing: rms(total) = 0.34795E-02 rms(broyden)= 0.34781E-02 rms(prec ) = 0.41132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7270 5.4321 2.7998 2.4695 1.0560 1.0560 1.2964 1.0118 1.0118 1.0664 0.9418 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77880.29714265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15274788 PAW double counting = 81833.03370807 -81436.31457145 entropy T*S EENTRO = 0.01302127 eigenvalues EBANDS = -5244.04816317 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.44933740 eV energy without entropy = -844.46235867 energy(sigma->0) = -844.45367782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.9311618E-03 (-0.1939253E-04) number of electron 559.9999924 magnetization augmentation part 41.6223693 magnetization Broyden mixing: rms(total) = 0.24953E-02 rms(broyden)= 0.24937E-02 rms(prec ) = 0.29442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7080 5.6377 2.8111 2.4317 1.4604 1.1889 1.1889 1.0327 1.0327 0.8894 0.8894 0.9666 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77881.35297577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15047578 PAW double counting = 81820.71271967 -81423.99361627 entropy T*S EENTRO = 0.01301443 eigenvalues EBANDS = -5242.99094903 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.45026856 eV energy without entropy = -844.46328299 energy(sigma->0) = -844.45460670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.7211464E-03 (-0.2873227E-05) number of electron 559.9999924 magnetization augmentation part 41.6226147 magnetization Broyden mixing: rms(total) = 0.12197E-02 rms(broyden)= 0.12195E-02 rms(prec ) = 0.15788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8613 6.9666 3.1701 2.4880 2.4376 0.9659 0.9659 1.1675 1.1675 1.0480 1.0480 0.8581 0.9567 0.9567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77881.93503376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14596099 PAW double counting = 81809.04641743 -81412.32747328 entropy T*S EENTRO = 0.01301770 eigenvalues EBANDS = -5242.40494142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.45098971 eV energy without entropy = -844.46400741 energy(sigma->0) = -844.45532894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.5000672E-03 (-0.3757554E-05) number of electron 559.9999924 magnetization augmentation part 41.6229090 magnetization Broyden mixing: rms(total) = 0.63564E-03 rms(broyden)= 0.63482E-03 rms(prec ) = 0.78785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8957 7.3774 3.4823 2.6147 2.4889 1.2697 1.2697 0.9763 0.9763 1.1703 1.0359 1.0359 1.0507 0.8957 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77882.57851802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14376123 PAW double counting = 81806.24909565 -81409.53065114 entropy T*S EENTRO = 0.01301981 eigenvalues EBANDS = -5241.75925993 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.45148977 eV energy without entropy = -844.46450958 energy(sigma->0) = -844.45582971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.1366061E-03 (-0.2956892E-05) number of electron 559.9999924 magnetization augmentation part 41.6226319 magnetization Broyden mixing: rms(total) = 0.62899E-03 rms(broyden)= 0.62793E-03 rms(prec ) = 0.68779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8477 7.5886 3.5929 2.7894 2.4637 0.9645 0.9645 1.1953 1.1953 1.2962 1.0938 0.9719 0.9719 0.9521 0.8376 0.8376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77882.69403948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14620934 PAW double counting = 81806.80490627 -81410.08621788 entropy T*S EENTRO = 0.01302281 eigenvalues EBANDS = -5241.64657007 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.45162638 eV energy without entropy = -844.46464919 energy(sigma->0) = -844.45596732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2311989E-04 (-0.4477398E-06) number of electron 559.9999924 magnetization augmentation part 41.6228040 magnetization Broyden mixing: rms(total) = 0.60602E-03 rms(broyden)= 0.60598E-03 rms(prec ) = 0.64574E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7964 7.5379 3.6621 2.7983 2.4295 1.5060 1.2220 1.2220 1.0158 1.0158 0.9574 0.9574 0.8601 0.9566 0.9566 0.8224 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77882.69967279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14547451 PAW double counting = 81806.43288325 -81409.71334237 entropy T*S EENTRO = 0.01302297 eigenvalues EBANDS = -5241.64107771 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.45164950 eV energy without entropy = -844.46467247 energy(sigma->0) = -844.45599049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1187704E-04 (-0.9954903E-07) number of electron 559.9999924 magnetization augmentation part 41.6228164 magnetization Broyden mixing: rms(total) = 0.42096E-03 rms(broyden)= 0.42093E-03 rms(prec ) = 0.45397E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9024 7.8184 4.4914 2.9760 2.5099 2.1111 1.0541 1.0541 0.9797 0.9797 1.2496 1.2496 1.1292 1.0138 1.0138 0.9362 0.8868 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77882.69725207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14600010 PAW double counting = 81807.55225519 -81410.83260386 entropy T*S EENTRO = 0.01302342 eigenvalues EBANDS = -5241.64414679 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.45166138 eV energy without entropy = -844.46468479 energy(sigma->0) = -844.45600252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1907771E-04 (-0.2743098E-06) number of electron 559.9999924 magnetization augmentation part 41.6227776 magnetization Broyden mixing: rms(total) = 0.11836E-03 rms(broyden)= 0.11803E-03 rms(prec ) = 0.13568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8493 7.9084 4.5396 2.8905 2.5088 2.2442 1.0328 1.0328 0.9740 0.9740 1.3147 1.1480 1.1480 1.0197 1.0197 0.9518 0.8874 0.8874 0.8050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77882.72636217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14684260 PAW double counting = 81807.86415791 -81411.14405752 entropy T*S EENTRO = 0.01302466 eigenvalues EBANDS = -5241.61634857 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.45168045 eV energy without entropy = -844.46470511 energy(sigma->0) = -844.45602201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1090615E-05 (-0.6414740E-07) number of electron 559.9999924 magnetization augmentation part 41.6227776 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45926.29389164 -Hartree energ DENC = -77882.73470931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14672801 PAW double counting = 81808.19763429 -81411.47755538 entropy T*S EENTRO = 0.01302480 eigenvalues EBANDS = -5241.60786659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.45168155 eV energy without entropy = -844.46470634 energy(sigma->0) = -844.45602315 -------------------------------------------------------------------------------------------------------- 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 -90.2676 2 -90.2782 3 -90.2073 4 -89.9665 5 -90.0237 6 -90.2170 7 -90.3506 8 -90.1556 9 -90.2227 10 -90.2155 11 -89.9405 12 -90.3748 13 -90.2049 14 -90.2490 15 -90.4126 16 -90.2581 17 -91.1266 18 -89.9804 19 -90.3326 20 -90.1876 21 -90.3836 22 -90.2016 23 -90.1534 24 -90.5074 25 -89.9604 26 -90.5174 27 -90.1826 28 -91.1280 29 -90.7324 30 -90.5134 31 -91.3020 32 -75.4620 33 -76.2559 34 -76.1386 35 -75.9987 36 -76.4765 37 -76.0808 38 -76.1319 39 -75.8064 40 -76.0655 41 -76.1951 42 -76.0738 43 -75.7176 44 -76.1647 45 -76.2880 46 -76.1658 47 -76.6492 48 -75.4905 49 -75.9483 50 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-0.001501 1.08982 8.71998 3.43246 -0.003420 -0.008273 -0.011406 0.84398 8.52481 10.85858 0.244499 -0.127198 -0.094749 3.48793 8.48349 5.35145 -0.012773 -0.030978 -0.059663 3.34938 8.18396 12.62691 0.099638 -0.221252 0.016321 6.07189 1.67656 9.05853 0.020911 -0.041949 -0.178792 8.45604 0.95268 7.21879 0.076537 -0.025581 -0.075970 7.92962 1.18268 14.44814 0.133324 0.034749 -0.053928 5.79779 3.58460 3.47826 0.036807 -0.022864 0.013703 5.83046 4.12716 10.79817 -0.274197 0.855933 -0.178075 8.23616 3.37556 5.37470 0.017924 0.053926 -0.057029 8.15232 3.43787 12.55444 -0.028431 0.027633 -0.010513 6.14379 6.60354 9.02142 -0.064939 -0.079772 0.145486 8.51838 5.88055 7.14556 0.054286 0.024904 0.052006 7.98079 6.40264 15.25274 -0.278256 -0.229187 -0.059549 5.86898 8.46188 3.45629 0.037911 0.001933 0.029841 5.73321 9.00119 10.85066 0.334666 -0.655167 0.587070 8.33456 8.27454 5.30321 0.004162 0.003071 -0.081677 8.18096 8.33818 12.75907 0.041363 -0.033819 0.027729 9.40594 3.76911 15.24420 -0.131831 0.075464 0.072185 5.29267 2.07640 15.21054 0.067530 0.671183 0.413249 5.55549 4.96627 16.41825 1.382821 -0.020187 -0.135937 0.68013 0.15666 2.41968 -0.010068 -0.014350 0.008329 0.77674 0.28839 10.27115 -0.115679 0.020036 -0.089110 2.92021 2.35439 6.28671 0.004188 0.014436 0.021183 2.94131 1.82086 12.93773 -0.008656 -0.065835 0.002317 1.48725 2.62644 2.51923 0.007561 0.036401 -0.000403 1.50449 2.70336 9.72062 -0.019580 -0.160599 -0.085125 4.05737 4.77897 6.27447 0.021969 -0.079646 -0.022645 3.48061 4.26452 13.93467 0.002878 0.054106 0.141399 4.51547 3.01862 4.31122 0.036773 -0.020777 -0.003780 4.35234 3.66185 11.25916 -0.533911 -0.691384 1.249420 2.15280 4.25210 4.55288 -0.046255 0.021412 0.003837 1.91320 3.96341 12.03252 0.043312 0.014434 0.026530 2.58763 0.69299 8.34567 0.032313 -0.004134 -0.030741 1.47804 0.69392 14.93523 -0.087613 -0.029291 -0.027302 0.11914 1.41836 7.87318 -0.041285 0.026989 -0.040427 8.73688 2.24201 15.42202 0.000158 0.013091 -0.015154 0.47749 5.07869 2.56876 -0.005374 -0.011219 0.011823 0.67346 5.14452 10.10211 -0.263550 0.164810 -0.465500 2.98699 7.24018 6.28258 -0.015464 0.055143 -0.021409 3.67532 6.69653 13.18599 0.034894 0.031343 0.383884 1.59822 7.43957 2.49717 0.005401 -0.004823 0.007988 1.38621 7.59228 9.65365 -0.024364 0.124727 0.040335 4.09230 9.67716 6.28416 0.019027 -0.033947 0.008718 3.65836 9.20083 13.85670 0.012045 0.022371 0.017849 4.62673 7.89546 4.34654 0.019093 0.003356 0.015925 4.26854 8.48829 11.32903 0.201834 0.080099 -0.181359 2.25809 9.11915 4.50065 -0.025068 0.026039 0.015712 1.80207 8.42555 12.17250 0.044134 -0.008934 0.033229 2.68258 5.63446 8.39551 0.064533 0.022181 -0.079813 0.26254 6.26723 7.65904 -0.014090 0.063346 -0.087118 9.00261 5.24591 15.90753 0.178285 -0.089525 0.066045 5.41966 9.63397 2.44706 0.009971 -0.013193 0.001499 5.59094 0.79048 10.34187 0.077391 -0.042476 0.228583 7.94797 1.90773 6.00750 -0.027728 0.031351 0.025349 7.63934 1.95315 13.02572 0.020919 -0.058913 0.030150 6.32127 2.31611 2.53522 -0.017111 0.021488 -0.000629 6.40232 3.17232 9.60885 0.080474 -0.062324 0.175332 8.54868 4.34355 6.64167 -0.013512 -0.094001 -0.047268 8.97237 4.17136 13.72532 0.093573 0.030868 0.015591 9.48451 3.21744 4.35364 0.058723 -0.030492 -0.014092 9.20524 3.18990 11.41077 1.093365 -0.330957 -1.772599 6.96219 3.95791 4.55639 -0.049477 0.014443 -0.000656 6.86090 4.24673 12.05427 0.027869 -0.015306 -0.038262 7.37668 0.95853 8.42851 -0.083305 0.024092 0.066089 6.51122 0.95158 15.24961 0.013702 -0.215435 -0.028745 4.93530 1.82047 7.91530 0.065279 0.014696 0.071619 3.83140 1.46124 15.51609 -0.142525 -0.216541 -0.016938 5.38295 4.77343 2.47535 -0.007546 0.001787 -0.020846 5.71103 5.65066 10.26152 -0.187369 0.064058 -0.352805 8.03299 6.78748 5.88898 -0.033267 0.045891 -0.011036 8.13139 6.99844 13.71474 0.241738 0.123829 -0.139324 6.36138 7.17899 2.51733 0.011603 0.013894 0.001345 6.30128 8.10329 9.62575 -0.008897 0.115829 -0.062953 8.65088 9.21306 6.59520 0.009698 -0.032604 0.004228 8.63718 9.52814 13.90586 0.002859 0.087213 0.020626 9.58184 8.14126 4.28272 0.068505 -0.025362 0.001343 9.10970 8.08260 11.38462 -0.758390 0.360448 1.677519 7.06457 8.87128 4.48811 -0.063152 0.041240 -0.016172 6.73780 8.83528 12.16429 -0.005033 0.017671 -0.036555 7.54638 6.06967 8.42733 -0.014625 -0.009789 -0.020152 6.54584 5.63972 15.24945 -0.973004 -0.399498 0.555114 5.05150 6.64868 7.82851 -0.001682 0.020251 -0.060429 4.06059 5.82340 15.91715 1.097706 -1.129200 -0.324252 5.52280 3.29905 16.25422 -0.474145 1.024558 -0.239213 5.27896 2.61824 13.65707 -0.078741 -0.082439 -0.108331 8.07520 7.58998 16.36809 0.116829 0.099182 0.124086 1.18041 3.56743 15.77637 0.035346 0.051190 -0.029055 1.63471 6.28980 14.67855 0.711602 -0.248062 0.523492 6.52923 4.85155 17.90821 -0.803563 0.927919 -0.781954 3.98629 6.41263 18.32234 1.099268 -0.636988 2.708107 0.98784 1.10046 2.51593 0.002632 -0.016589 -0.011230 1.92887 2.91052 1.70251 0.006778 -0.015873 -0.000590 0.91756 5.97300 2.56970 0.008950 0.008375 -0.007823 2.02938 7.68826 1.66312 -0.000362 -0.014090 0.010324 5.75480 0.82636 2.53414 0.003704 -0.014364 -0.026058 6.69750 2.58163 1.68004 0.001071 -0.011970 0.004791 5.75744 5.69562 2.54052 0.013724 0.016252 -0.007660 6.75099 7.43171 1.66419 0.005540 -0.018424 0.009060 5.99049 2.21599 13.11552 0.091050 -0.032825 -0.140647 0.79771 0.13813 14.50541 -0.003615 0.016712 0.016236 7.48097 8.35213 16.27597 -0.009997 0.033375 0.001731 1.44870 2.62778 15.81290 0.041056 -0.078769 0.008262 1.17305 5.96944 15.48254 0.077106 0.088556 -0.117341 7.49485 5.12128 18.04620 -1.793653 0.021725 -0.842709 4.82802 5.92815 18.82550 -2.672574 1.753093 -3.094537 3.63869 6.63113 17.38948 1.996064 -1.218520 1.271585 ----------------------------------------------------------------------------------- total drift: 0.069922 0.063831 0.070337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.4516815455 eV energy without entropy= -844.4647063448 energy(sigma->0) = -844.45602315 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.988 0.504 2.124 4 0.627 0.982 0.503 2.113 5 0.624 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.474 2.008 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.939 0.460 2.019 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.121 13 0.619 0.975 0.508 2.102 14 0.624 0.988 0.517 2.130 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.950 0.475 2.045 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 0.601 0.899 0.438 1.938 29 0.623 0.955 0.473 2.051 30 0.630 0.984 0.501 2.116 31 0.594 0.809 0.351 1.753 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 4.227 35 1.236 2.979 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 3.000 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.009 0.006 4.253 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 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 1.237 2.980 0.006 4.223 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 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.952 0.006 4.198 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.241 76 1.240 2.959 0.007 4.206 77 1.231 3.005 0.005 4.241 78 1.245 2.974 0.008 4.227 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.973 0.005 4.207 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.971 0.006 4.216 93 1.231 3.007 0.005 4.242 94 1.243 2.904 0.005 4.152 95 1.235 2.969 0.005 4.209 96 1.246 2.985 0.011 4.241 97 1.243 2.959 0.011 4.213 98 1.246 2.958 0.011 4.215 99 1.247 2.941 0.010 4.199 100 1.239 2.894 0.007 4.140 101 1.220 2.915 0.007 4.142 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.149 0.006 0.000 0.155 114 0.149 0.006 0.000 0.155 115 0.139 0.005 0.000 0.144 116 0.115 0.003 0.000 0.119 117 0.130 0.005 0.000 0.135 -------------------------------------------------- tot 108.02 238.96 15.97 362.94 total amount of memory used by VASP MPI-rank0 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. 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): 1051.948 User time (sec): 857.710 System time (sec): 194.238 Elapsed time (sec): 1052.067 Maximum memory used (kb): 943464. Average memory used (kb): N/A Minor page faults: 301408 Major page faults: 0 Voluntary context switches: 22783