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 22:18:05 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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.090 0.609- 55 1.63 45 1.63 35 1.64 78 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.595 0.614- 39 1.61 99 1.63 51 1.63 94 1.63 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.125 0.618- 66 1.65 47 1.65 76 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.813 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.69 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.596 0.505 0.719- 95 1.64 92 1.66 100 1.67 101 1.68 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.303 0.187 0.552- 3 1.64 7 1.65 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.352 0.440 0.595- 10 1.61 7 1.63 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.406 0.514- 5 1.59 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.150 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.372 0.688 0.560- 14 1.61 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.592- 3 1.63 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.182 0.868 0.520- 12 1.63 14 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.924 0.542 0.679- 29 1.67 24 1.69 63 0.553 0.990 0.105- 106 1.00 25 1.61 64 0.571 0.083 0.442- 26 1.62 15 1.63 65 0.813 0.197 0.257- 16 1.62 20 1.62 66 0.781 0.202 0.557- 21 1.64 17 1.65 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.918 0.430 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.58 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.438 0.514- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.664 0.108 0.654- 17 1.65 30 1.68 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.152 0.663- 30 1.63 3 1.64 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.825 0.719 0.587- 28 1.66 24 1.67 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.878 0.979 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.70 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.663 0.589 0.664- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.607 0.673- 117 0.97 10 1.63 95 0.551 0.350 0.698- 30 1.61 31 1.64 96 0.540 0.278 0.585- 110 0.98 30 1.66 97 0.838 0.786 0.700- 112 0.97 24 1.64 98 0.120 0.370 0.673- 113 0.98 29 1.62 99 0.161 0.650 0.625- 114 0.98 10 1.63 100 0.722 0.466 0.764- 115 0.97 31 1.67 101 0.490 0.581 0.766- 116 0.97 31 1.68 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.611 0.231 0.563- 96 0.98 111 0.080 0.016 0.619- 45 0.98 112 0.772 0.862 0.697- 97 0.97 113 0.148 0.273 0.674- 98 0.98 114 0.112 0.616 0.658- 99 0.98 115 0.800 0.528 0.765- 100 0.97 116 0.529 0.583 0.803- 101 0.97 117 0.371 0.654 0.706- 94 0.97 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) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.302324250 0.089500340 0.608970060 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341444650 0.347343120 0.536675010 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.316540230 0.594995890 0.613546040 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340792340 0.841875820 0.538722910 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.809613140 0.124822210 0.618003740 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833841370 0.354009590 0.536235140 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.812853030 0.660482160 0.654435990 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835815600 0.856704000 0.545605340 0.962977310 0.389073600 0.651051560 0.538319710 0.226610880 0.652782120 0.595813070 0.504616100 0.719252960 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303023700 0.186594060 0.551957640 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.351677010 0.439682110 0.594546970 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193585010 0.406068250 0.513893260 0.262802610 0.072679470 0.356440280 0.149968210 0.072768240 0.637151240 0.009476160 0.147120430 0.336272340 0.897009060 0.231973150 0.658381550 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.371569090 0.688201450 0.560375710 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373868930 0.944639400 0.591694500 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181823200 0.868164400 0.519946530 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.924348180 0.541856010 0.678749650 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.780512220 0.201795180 0.556644680 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917732150 0.429971430 0.586146300 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702102260 0.437594060 0.514478190 0.754273190 0.099930330 0.359976310 0.664482050 0.108384520 0.653616380 0.503729170 0.188385610 0.338070050 0.390325180 0.152328910 0.662757150 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825261230 0.719352710 0.587467660 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.878489850 0.979168360 0.595153110 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688183060 0.907664250 0.519278980 0.771688900 0.624455430 0.359925960 0.663441820 0.588737690 0.664386420 0.515654500 0.683876040 0.334365410 0.404776490 0.606519140 0.672659690 0.550784520 0.350476440 0.697961100 0.540003030 0.277984710 0.585256350 0.837791780 0.786404330 0.699906610 0.119985650 0.369655580 0.672745710 0.161033210 0.649976950 0.624952950 0.722086670 0.466254390 0.764443250 0.489655050 0.581332060 0.765590490 0.098625120 0.114495670 0.107600670 0.195198160 0.300251150 0.072880080 0.091413320 0.614534830 0.109895630 0.205512110 0.790561300 0.071198730 0.587829850 0.086366450 0.108377980 0.684573310 0.266499460 0.071920950 0.588100160 0.586068750 0.108649990 0.690062020 0.764233520 0.071244260 0.610910320 0.230725720 0.562679820 0.080023220 0.015809150 0.618992360 0.772396910 0.861612680 0.697251480 0.147530190 0.272972240 0.673973000 0.112282130 0.615513850 0.658405750 0.799904810 0.527934000 0.765383330 0.529284800 0.582516670 0.803369470 0.371352580 0.653527860 0.706355140 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) 0.12362502 0.13048221 0.38615456 0.36929417 0.12438076 0.30729030 0.30232425 0.08950034 0.60897006 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34144465 0.34734312 0.53667501 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31654023 0.59499589 0.61354604 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34079234 0.84187582 0.53872291 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80961314 0.12482221 0.61800374 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83384137 0.35400959 0.53623514 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81285303 0.66048216 0.65443599 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83581560 0.85670400 0.54560534 0.96297731 0.38907360 0.65105156 0.53831971 0.22661088 0.65278212 0.59581307 0.50461610 0.71925296 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30302370 0.18659406 0.55195764 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35167701 0.43968211 0.59454697 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19358501 0.40606825 0.51389326 0.26280261 0.07267947 0.35644028 0.14996821 0.07276824 0.63715124 0.00947616 0.14712043 0.33627234 0.89700906 0.23197315 0.65838155 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37156909 0.68820145 0.56037571 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37386893 0.94463940 0.59169450 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18182320 0.86816440 0.51994653 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92434818 0.54185601 0.67874965 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78051222 0.20179518 0.55664468 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91773215 0.42997143 0.58614630 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70210226 0.43759406 0.51447819 0.75427319 0.09993033 0.35997631 0.66448205 0.10838452 0.65361638 0.50372917 0.18838561 0.33807005 0.39032518 0.15232891 0.66275715 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82526123 0.71935271 0.58746766 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87848985 0.97916836 0.59515311 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68818306 0.90766425 0.51927898 0.77168890 0.62445543 0.35992596 0.66344182 0.58873769 0.66438642 0.51565450 0.68387604 0.33436541 0.40477649 0.60651914 0.67265969 0.55078452 0.35047644 0.69796110 0.54000303 0.27798471 0.58525635 0.83779178 0.78640433 0.69990661 0.11998565 0.36965558 0.67274571 0.16103321 0.64997695 0.62495295 0.72208667 0.46625439 0.76444325 0.48965505 0.58133206 0.76559049 0.09862512 0.11449567 0.10760067 0.19519816 0.30025115 0.07288008 0.09141332 0.61453483 0.10989563 0.20551211 0.79056130 0.07119873 0.58782985 0.08636645 0.10837798 0.68457331 0.26649946 0.07192095 0.58810016 0.58606875 0.10864999 0.69006202 0.76423352 0.07124426 0.61091032 0.23072572 0.56267982 0.08002322 0.01580915 0.61899236 0.77239691 0.86161268 0.69725148 0.14753019 0.27297224 0.67397300 0.11228213 0.61551385 0.65840575 0.79990481 0.52793400 0.76538333 0.52928480 0.58251667 0.80336947 0.37135258 0.65352786 0.70635514 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94594424 0.87211995 14.26675570 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.32714593 3.38462251 12.57305040 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.08446929 5.79783035 14.37396029 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32078961 8.20350739 12.62102794 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88912951 1.21630756 14.47839386 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12521714 3.44958273 12.56274526 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92070004 6.43594952 15.33191695 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14445467 8.34799792 12.78226731 9.38355906 3.79125766 15.25262761 5.24555952 2.20816893 15.29317062 5.80579321 4.91714076 16.85042819 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95275990 1.81823223 12.93108696 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.42685332 4.28440318 13.92885616 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88635428 3.95685897 12.03932685 2.56083273 0.70821201 8.35056882 1.46133823 0.70907702 14.92697536 0.09233874 1.43358855 7.87808077 8.74074332 2.26042061 15.42435227 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.62068812 6.70605515 13.12830281 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64309849 9.20486860 13.86202940 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77174344 8.45967173 12.18114092 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.00714446 5.28001836 15.90152960 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.60556084 1.96635681 13.04089344 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94267574 4.18977920 13.73204795 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84150909 4.26405655 12.05303040 7.34987933 0.97375311 8.43340980 6.47492573 1.05613345 15.31271539 4.90849823 1.83568967 7.92019695 3.80345346 1.48434164 15.52686243 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.04160951 7.00960300 13.76300435 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.56028622 9.54132983 13.94305661 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.70587596 8.84457090 12.16550177 7.51958358 6.08489354 8.43223021 6.46478940 5.73684845 15.56503244 5.02470246 6.66390697 7.83340583 3.94427165 5.91011659 15.75885597 5.36702061 3.41515458 16.35160930 5.26196233 2.70877197 13.71119849 8.16371120 7.66297544 16.39718809 1.16917857 3.60204226 15.76087122 1.56915913 6.33358339 14.64119773 7.03624358 4.54333198 17.90913184 4.77135550 5.66468562 17.93600901 0.96103473 1.11568245 2.52083406 1.90207333 2.92574329 1.70741119 0.89076064 5.98822403 2.57459965 2.00257576 7.70348229 1.66802106 5.72800216 0.84158233 2.53904463 6.67070140 2.59685602 1.68494100 5.73063615 5.71084144 2.54541720 6.72418514 7.44693597 1.66908773 5.95290565 2.24826525 13.18228277 0.77977186 0.15404942 14.50155493 7.52648266 8.39582967 16.33498455 1.43758138 2.65992886 15.78962377 1.09411301 5.99776392 15.42491922 7.79452844 5.14435783 17.93115573 5.15752046 5.67622884 18.82108286 3.61857837 6.36818460 16.54826219 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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 1345 Maximum index for augmentation-charges 1355 (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) : 0.4238154E+04 (-0.2386396E+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 = 46037.78151551 -Hartree energ DENC = -76143.37870373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09823887 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01787314 eigenvalues EBANDS = -1929.38953249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.15356142 eV energy without entropy = 4238.17143456 energy(sigma->0) = 4238.15951913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4667191E+04 (-0.4569169E+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 = 46037.78151551 -Hartree energ DENC = -76143.37870373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09823887 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01490262 eigenvalues EBANDS = -6596.61301290 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.03714324 eV energy without entropy = -429.05204585 energy(sigma->0) = -429.04211078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5137915E+03 (-0.5116016E+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 = 46037.78151551 -Hartree energ DENC = -76143.37870373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09823887 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15928282 eigenvalues EBANDS = -7110.54888987 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.82864000 eV energy without entropy = -942.98792282 energy(sigma->0) = -942.88173428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222376E+02 (-0.1217850E+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 = 46037.78151551 -Hartree energ DENC = -76143.37870373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09823887 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16713518 eigenvalues EBANDS = -7122.78050298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.05240075 eV energy without entropy = -955.21953593 energy(sigma->0) = -955.10811248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4007966E+00 (-0.4002516E+00) number of electron 560.0000187 magnetization augmentation part 51.8944107 magnetization Broyden mixing: rms(total) = 0.81245E+01 rms(broyden)= 0.81189E+01 rms(prec ) = 0.84373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -76143.37870373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09823887 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16597920 eigenvalues EBANDS = -7123.18014364 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.45319740 eV energy without entropy = -955.61917659 energy(sigma->0) = -955.50852380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1079082E+03 (-0.4710321E+02) number of electron 560.0000161 magnetization augmentation part 42.2585059 magnetization Broyden mixing: rms(total) = 0.37631E+01 rms(broyden)= 0.37608E+01 rms(prec ) = 0.37972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 1.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77472.01100350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.93125655 PAW double counting = 45879.81442641 -45483.18457449 entropy T*S EENTRO = 0.07687899 eigenvalues EBANDS = -5746.67062750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.54495704 eV energy without entropy = -847.62183603 energy(sigma->0) = -847.57058337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.7073396E+00 (-0.1497847E+01) number of electron 560.0000161 magnetization augmentation part 41.5745014 magnetization Broyden mixing: rms(total) = 0.14869E+01 rms(broyden)= 0.14866E+01 rms(prec ) = 0.15168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 1.2535 1.3260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77688.48733148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.08530140 PAW double counting = 65418.89021615 -65021.94457729 entropy T*S EENTRO = 0.11071130 eigenvalues EBANDS = -5540.99062403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83761745 eV energy without entropy = -846.94832875 energy(sigma->0) = -846.87452122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.2541965E+00 (-0.2964185E+00) number of electron 560.0000162 magnetization augmentation part 41.7900441 magnetization Broyden mixing: rms(total) = 0.60679E+00 rms(broyden)= 0.60668E+00 rms(prec ) = 0.62600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 1.0678 1.0678 2.2309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77799.89972075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.19417460 PAW double counting = 75964.49332672 -75567.57186251 entropy T*S EENTRO = 0.01163395 eigenvalues EBANDS = -5433.30965947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58342095 eV energy without entropy = -846.59505490 energy(sigma->0) = -846.58729893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.1239162E+00 (-0.7858929E-01) number of electron 560.0000162 magnetization augmentation part 41.7184865 magnetization Broyden mixing: rms(total) = 0.14851E+00 rms(broyden)= 0.14837E+00 rms(prec ) = 0.16409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 2.4870 1.1770 1.1285 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77906.68561691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.96971869 PAW double counting = 82310.13966649 -81913.73753435 entropy T*S EENTRO = 0.03847704 eigenvalues EBANDS = -5330.68290217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45950471 eV energy without entropy = -846.49798176 energy(sigma->0) = -846.47233039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.3296511E-02 (-0.2231258E-01) number of electron 560.0000158 magnetization augmentation part 41.6788093 magnetization Broyden mixing: rms(total) = 0.17143E+00 rms(broyden)= 0.17069E+00 rms(prec ) = 0.19206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 2.5057 1.2253 1.0933 0.8084 0.4172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77953.24175611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36703955 PAW double counting = 83161.83541734 -82765.47937381 entropy T*S EENTRO = 0.09679124 eigenvalues EBANDS = -5285.53960593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46280122 eV energy without entropy = -846.55959246 energy(sigma->0) = -846.49506497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4822557E-01 (-0.3646449E-02) number of electron 560.0000160 magnetization augmentation part 41.6782891 magnetization Broyden mixing: rms(total) = 0.10194E+00 rms(broyden)= 0.10127E+00 rms(prec ) = 0.12177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 2.5126 1.3832 1.0507 0.7890 0.7890 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77954.24685705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43885818 PAW double counting = 83099.07541206 -82702.69994674 entropy T*S EENTRO = 0.11924073 eigenvalues EBANDS = -5284.59996934 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41457565 eV energy without entropy = -846.53381638 energy(sigma->0) = -846.45432256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.3137230E-02 (-0.1047571E-01) number of electron 560.0000162 magnetization augmentation part 41.6812253 magnetization Broyden mixing: rms(total) = 0.12654E+00 rms(broyden)= 0.12591E+00 rms(prec ) = 0.14290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 2.5558 1.3477 1.0780 0.9144 0.9144 0.3608 0.2177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77962.12064919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51329545 PAW double counting = 82932.86250586 -82536.45093179 entropy T*S EENTRO = 0.13237027 eigenvalues EBANDS = -5276.84671553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41143842 eV energy without entropy = -846.54380870 energy(sigma->0) = -846.45556185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3804 total energy-change (2. order) : 0.1010559E-01 (-0.1015291E-01) number of electron 560.0000159 magnetization augmentation part 41.6814676 magnetization Broyden mixing: rms(total) = 0.80484E-01 rms(broyden)= 0.79682E-01 rms(prec ) = 0.10002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0835 2.5617 1.6704 1.0308 1.0308 1.0451 0.7503 0.3934 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77972.09372858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62937848 PAW double counting = 82864.04338496 -82467.60348974 entropy T*S EENTRO = 0.13271663 eigenvalues EBANDS = -5267.00828107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40133283 eV energy without entropy = -846.53404946 energy(sigma->0) = -846.44557171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1158869E-01 (-0.3158280E-02) number of electron 560.0000160 magnetization augmentation part 41.6821106 magnetization Broyden mixing: rms(total) = 0.43543E-01 rms(broyden)= 0.43016E-01 rms(prec ) = 0.52178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0794 2.5884 1.8322 1.0638 1.0638 1.0463 0.7694 0.7694 0.3994 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77988.22542861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75542206 PAW double counting = 82594.22303811 -82197.72753391 entropy T*S EENTRO = 0.14237088 eigenvalues EBANDS = -5251.05629918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38974415 eV energy without entropy = -846.53211503 energy(sigma->0) = -846.43720111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.9155953E-03 (-0.2546284E-02) number of electron 560.0000161 magnetization augmentation part 41.6779731 magnetization Broyden mixing: rms(total) = 0.35834E-01 rms(broyden)= 0.35617E-01 rms(prec ) = 0.45358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0956 2.5518 2.5518 1.0605 1.0605 0.9414 0.9414 0.7341 0.4663 0.4663 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -77997.27684657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82693818 PAW double counting = 82492.06041100 -82095.53718253 entropy T*S EENTRO = 0.14119329 eigenvalues EBANDS = -5242.10202842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38882855 eV energy without entropy = -846.53002184 energy(sigma->0) = -846.43589298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.5949519E-03 (-0.1341489E-02) number of electron 560.0000161 magnetization augmentation part 41.6788262 magnetization Broyden mixing: rms(total) = 0.54073E-01 rms(broyden)= 0.53898E-01 rms(prec ) = 0.66239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0448 2.5879 2.3790 1.0327 1.0327 1.0373 1.0373 0.6939 0.6939 0.4381 0.3785 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78009.38937536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87919951 PAW double counting = 82333.35183123 -81936.78754238 entropy T*S EENTRO = 0.14689600 eigenvalues EBANDS = -5230.08911900 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38942350 eV energy without entropy = -846.53631950 energy(sigma->0) = -846.43838884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.2551281E-02 (-0.4116315E-03) number of electron 560.0000160 magnetization augmentation part 41.6797585 magnetization Broyden mixing: rms(total) = 0.30949E-01 rms(broyden)= 0.30863E-01 rms(prec ) = 0.37759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 2.6589 2.4392 1.2645 1.2645 1.0612 1.0612 0.6926 0.6926 0.5152 0.5152 0.3925 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78011.93806834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88069014 PAW double counting = 82365.61513408 -81969.04961306 entropy T*S EENTRO = 0.14536547 eigenvalues EBANDS = -5227.53906701 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38687222 eV energy without entropy = -846.53223769 energy(sigma->0) = -846.43532738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.1376435E-02 (-0.3237067E-03) number of electron 560.0000160 magnetization augmentation part 41.6803926 magnetization Broyden mixing: rms(total) = 0.16871E-01 rms(broyden)= 0.16798E-01 rms(prec ) = 0.22039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0736 2.8433 2.5392 1.2348 1.2348 1.1190 1.1190 0.8605 0.8605 0.5617 0.5617 0.4728 0.3672 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78020.46780595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91563542 PAW double counting = 82362.50076553 -81965.92111258 entropy T*S EENTRO = 0.14466554 eigenvalues EBANDS = -5219.05908311 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38824866 eV energy without entropy = -846.53291419 energy(sigma->0) = -846.43647050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.1872127E-02 (-0.1343229E-03) number of electron 560.0000160 magnetization augmentation part 41.6799446 magnetization Broyden mixing: rms(total) = 0.85760E-02 rms(broyden)= 0.85040E-02 rms(prec ) = 0.12303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 3.1397 2.5828 1.3395 1.3395 1.1964 1.1964 0.9085 0.9085 0.6479 0.6104 0.6104 0.4838 0.3765 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78027.56482260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94718846 PAW double counting = 82353.61604455 -81957.03000150 entropy T*S EENTRO = 0.14639597 eigenvalues EBANDS = -5212.00361217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39012079 eV energy without entropy = -846.53651676 energy(sigma->0) = -846.43891945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3329765E-02 (-0.1397168E-03) number of electron 560.0000160 magnetization augmentation part 41.6793184 magnetization Broyden mixing: rms(total) = 0.63431E-02 rms(broyden)= 0.63068E-02 rms(prec ) = 0.87814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 3.7185 2.6052 2.0434 1.1516 1.1516 0.9577 0.9577 1.0844 0.9307 0.6488 0.6488 0.5167 0.5167 0.3732 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78034.90281063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97097472 PAW double counting = 82365.64183654 -81969.05551605 entropy T*S EENTRO = 0.14763251 eigenvalues EBANDS = -5204.69425415 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39345055 eV energy without entropy = -846.54108306 energy(sigma->0) = -846.44266139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2663774E-02 (-0.7509734E-04) number of electron 560.0000160 magnetization augmentation part 41.6792197 magnetization Broyden mixing: rms(total) = 0.74078E-02 rms(broyden)= 0.73689E-02 rms(prec ) = 0.92059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 4.4311 2.6422 2.1726 1.2042 1.2042 0.9370 0.9370 1.0576 0.8868 0.7317 0.6602 0.6602 0.1817 0.5549 0.5122 0.3732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78039.87156115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98036385 PAW double counting = 82387.62129325 -81991.03646253 entropy T*S EENTRO = 0.14758005 eigenvalues EBANDS = -5199.73601429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39611433 eV energy without entropy = -846.54369438 energy(sigma->0) = -846.44530768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1539254E-02 (-0.2872957E-04) number of electron 560.0000160 magnetization augmentation part 41.6788860 magnetization Broyden mixing: rms(total) = 0.40772E-02 rms(broyden)= 0.40697E-02 rms(prec ) = 0.48785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 4.9451 2.6817 2.3121 1.2959 1.2959 1.0623 1.0623 0.9024 0.9024 0.8336 0.8336 0.6336 0.6336 0.1817 0.5119 0.5119 0.3732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78042.83238699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98859215 PAW double counting = 82394.00299326 -81997.42044606 entropy T*S EENTRO = 0.14807162 eigenvalues EBANDS = -5196.78316406 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39765358 eV energy without entropy = -846.54572521 energy(sigma->0) = -846.44701079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1067897E-02 (-0.1102743E-04) number of electron 560.0000160 magnetization augmentation part 41.6786355 magnetization Broyden mixing: rms(total) = 0.30096E-02 rms(broyden)= 0.30021E-02 rms(prec ) = 0.38031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 5.8261 2.7367 2.3223 1.8692 0.9581 0.9581 1.1235 1.1235 1.0697 1.0697 0.7358 0.7358 0.6100 0.6100 0.1817 0.4921 0.4921 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78044.34836166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98984926 PAW double counting = 82399.73169188 -82003.15175242 entropy T*S EENTRO = 0.14826286 eigenvalues EBANDS = -5195.26709790 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39872148 eV energy without entropy = -846.54698434 energy(sigma->0) = -846.44814243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2823 total energy-change (2. order) :-0.7023602E-03 (-0.9077525E-05) number of electron 560.0000160 magnetization augmentation part 41.6784855 magnetization Broyden mixing: rms(total) = 0.16045E-02 rms(broyden)= 0.15825E-02 rms(prec ) = 0.19243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 6.4643 2.8006 2.5728 1.5416 1.5416 1.1253 1.1253 0.9796 0.9796 0.8760 0.8760 0.1817 0.6740 0.6740 0.6455 0.6455 0.3731 0.4924 0.4924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78045.46018321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99112056 PAW double counting = 82400.40111443 -82003.82241497 entropy T*S EENTRO = 0.14848213 eigenvalues EBANDS = -5194.15622927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39942384 eV energy without entropy = -846.54790597 energy(sigma->0) = -846.44891788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2259280E-03 (-0.2868776E-05) number of electron 560.0000160 magnetization augmentation part 41.6785573 magnetization Broyden mixing: rms(total) = 0.16354E-02 rms(broyden)= 0.16295E-02 rms(prec ) = 0.19728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 6.8074 2.9809 2.5295 1.8174 1.8174 1.1218 1.1218 1.1051 1.1051 0.9022 0.9022 0.7913 0.7913 0.1817 0.6387 0.6387 0.3731 0.5773 0.4938 0.4938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78045.69823771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99049093 PAW double counting = 82403.69868792 -82007.12007916 entropy T*S EENTRO = 0.14829162 eigenvalues EBANDS = -5193.91748987 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39964977 eV energy without entropy = -846.54794139 energy(sigma->0) = -846.44908031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2057352E-03 (-0.1820276E-05) number of electron 560.0000160 magnetization augmentation part 41.6786697 magnetization Broyden mixing: rms(total) = 0.84648E-03 rms(broyden)= 0.84441E-03 rms(prec ) = 0.10079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 7.5313 3.2790 2.5470 2.4554 1.4383 1.4383 1.0992 1.0992 1.0016 1.0016 0.8937 0.8937 0.8084 0.8084 0.1817 0.6484 0.6484 0.6217 0.3731 0.4926 0.4926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78045.85677624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98953705 PAW double counting = 82402.10237034 -82005.52338545 entropy T*S EENTRO = 0.14826131 eigenvalues EBANDS = -5193.75854902 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39985550 eV energy without entropy = -846.54811681 energy(sigma->0) = -846.44927594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1025773E-03 (-0.1164438E-05) number of electron 560.0000160 magnetization augmentation part 41.6786603 magnetization Broyden mixing: rms(total) = 0.78335E-03 rms(broyden)= 0.77315E-03 rms(prec ) = 0.94000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 7.6572 3.5940 2.6256 2.2061 1.6062 1.6062 1.0977 1.0977 0.9084 0.9084 1.0661 1.0661 0.1817 0.8018 0.8018 0.7802 0.6446 0.6446 0.6409 0.3731 0.4930 0.4930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78045.90103857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98940463 PAW double counting = 82400.28031000 -82003.70101711 entropy T*S EENTRO = 0.14825082 eigenvalues EBANDS = -5193.71455435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39995808 eV energy without entropy = -846.54820890 energy(sigma->0) = -846.44937502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2774905E-04 (-0.6229259E-06) number of electron 560.0000160 magnetization augmentation part 41.6786645 magnetization Broyden mixing: rms(total) = 0.41560E-03 rms(broyden)= 0.41441E-03 rms(prec ) = 0.46762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 7.6097 3.6732 2.5991 2.1192 2.1192 1.3564 1.1833 1.1833 0.9353 0.9353 0.9742 0.9742 0.9606 0.7708 0.7708 0.1817 0.6596 0.6596 0.6570 0.6570 0.3731 0.4927 0.4927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78045.86996600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98929423 PAW double counting = 82401.01178356 -82004.43242027 entropy T*S EENTRO = 0.14817678 eigenvalues EBANDS = -5193.74554063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39998583 eV energy without entropy = -846.54816261 energy(sigma->0) = -846.44937809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1040784E-04 (-0.2375155E-06) number of electron 560.0000160 magnetization augmentation part 41.6786633 magnetization Broyden mixing: rms(total) = 0.33304E-03 rms(broyden)= 0.33170E-03 rms(prec ) = 0.36705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 7.6329 3.6022 2.6204 1.9512 1.9512 1.7103 1.1921 1.1921 0.9183 0.9183 0.8800 0.8800 1.0105 1.0105 0.9780 0.1817 0.7715 0.7715 0.6484 0.6484 0.6481 0.3731 0.4928 0.4928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78045.86054749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98936657 PAW double counting = 82400.97693216 -82004.39750557 entropy T*S EENTRO = 0.14814960 eigenvalues EBANDS = -5193.75507801 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39999624 eV energy without entropy = -846.54814584 energy(sigma->0) = -846.44937944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4152600E-05 (-0.6036418E-07) number of electron 560.0000160 magnetization augmentation part 41.6786633 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.78151551 -Hartree energ DENC = -78045.87196848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98950090 PAW double counting = 82400.56608553 -82003.98661349 entropy T*S EENTRO = 0.14815048 eigenvalues EBANDS = -5193.74384183 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40000039 eV energy without entropy = -846.54815087 energy(sigma->0) = -846.44938388 -------------------------------------------------------------------------------------------------------- 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 -90.0979 2 -90.1098 3 -90.1418 4 -89.9231 5 -89.9308 6 -90.1058 7 -90.2399 8 -90.0439 9 -90.0575 10 -89.7106 11 -89.9225 12 -90.2231 13 -90.1025 14 -90.0463 15 -90.2080 16 -90.0767 17 -90.9731 18 -89.9263 19 -90.1547 20 -90.0792 21 -90.2382 22 -89.9896 23 -89.9985 24 -90.5210 25 -89.9276 26 -90.3025 27 -90.0906 28 -91.0939 29 -90.6250 30 -90.4836 31 -90.2942 32 -75.4779 33 -76.0883 34 -75.9856 35 -76.0607 36 -76.4696 37 -75.9504 38 -75.9759 39 -75.5875 40 -75.9900 41 -76.0710 42 -76.0107 43 -75.7071 44 -75.9771 45 -76.2179 46 -75.9601 47 -76.5576 48 -75.4598 49 -75.9202 50 -75.9346 51 -75.9063 52 -76.4561 53 -76.0718 54 -75.9954 55 -76.1125 56 -75.9961 57 -76.0866 58 -76.0059 59 -76.1601 60 -75.9363 61 -75.9163 62 -76.3641 63 -75.4671 64 -76.2464 65 -75.9531 66 -76.6894 67 -76.5016 68 -76.1797 69 -75.9545 70 -76.3748 71 -76.0129 72 -76.1835 73 -76.0050 74 -76.2884 75 -76.0107 76 -76.4903 77 -76.0564 78 -76.1812 79 -75.4638 80 -75.8390 81 -75.9325 82 -76.2968 83 -76.5071 84 -75.9590 85 -75.9863 86 -76.7186 87 -76.0224 88 -76.3251 89 -76.0178 90 -76.2136 91 -75.9392 92 -75.9727 93 -75.9438 94 -76.0876 95 -76.2583 96 -76.2767 97 -76.1804 98 -76.1967 99 -75.7501 100 -75.7410 101 -76.0743 102 -38.9564 103 -40.6986 104 -38.9696 105 -40.6784 106 -38.9389 107 -40.7240 108 -38.9563 109 -40.7319 110 -40.2186 111 -40.2229 112 -40.4565 113 -40.0704 114 -39.8861 115 -40.0913 116 -40.3427 117 -40.1658 E-fermi : -2.3088 XC(G=0): -6.1310 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1848 2.00000 2 -21.6805 2.00000 3 -21.6284 2.00000 4 -21.5188 2.00000 5 -21.4958 2.00000 6 -21.3867 2.00000 7 -21.3678 2.00000 8 -21.3479 2.00000 9 -21.3156 2.00000 10 -21.2807 2.00000 11 -21.2663 2.00000 12 -21.2518 2.00000 13 -21.2079 2.00000 14 -21.1094 2.00000 15 -21.0850 2.00000 16 -20.9674 2.00000 17 -20.9277 2.00000 18 -20.9010 2.00000 19 -20.8571 2.00000 20 -20.8060 2.00000 21 -20.7708 2.00000 22 -20.7644 2.00000 23 -20.7503 2.00000 24 -20.6943 2.00000 25 -20.6051 2.00000 26 -20.5096 2.00000 27 -20.4523 2.00000 28 -20.4187 2.00000 29 -20.3481 2.00000 30 -20.3242 2.00000 31 -20.3109 2.00000 32 -20.2762 2.00000 33 -20.2716 2.00000 34 -20.1990 2.00000 35 -20.1687 2.00000 36 -20.1188 2.00000 37 -20.0964 2.00000 38 -20.0816 2.00000 39 -20.0641 2.00000 40 -20.0549 2.00000 41 -20.0082 2.00000 42 -19.9358 2.00000 43 -19.9075 2.00000 44 -19.8989 2.00000 45 -19.8695 2.00000 46 -19.8420 2.00000 47 -19.8281 2.00000 48 -19.7869 2.00000 49 -19.7657 2.00000 50 -19.7343 2.00000 51 -19.7264 2.00000 52 -19.7091 2.00000 53 -19.6988 2.00000 54 -19.6886 2.00000 55 -19.6715 2.00000 56 -19.6665 2.00000 57 -19.6609 2.00000 58 -19.6425 2.00000 59 -19.6383 2.00000 60 -19.6340 2.00000 61 -19.6311 2.00000 62 -19.6205 2.00000 63 -19.6165 2.00000 64 -19.5970 2.00000 65 -19.5834 2.00000 66 -19.5707 2.00000 67 -19.5620 2.00000 68 -19.5488 2.00000 69 -19.5470 2.00000 70 -19.3951 2.00000 71 -11.5235 2.00000 72 -11.1042 2.00000 73 -11.0065 2.00000 74 -10.7787 2.00000 75 -10.7619 2.00000 76 -10.7078 2.00000 77 -10.7015 2.00000 78 -10.6680 2.00000 79 -10.6233 2.00000 80 -10.5567 2.00000 81 -10.3360 2.00000 82 -9.9675 2.00000 83 -9.9527 2.00000 84 -9.9194 2.00000 85 -9.7737 2.00000 86 -9.7562 2.00000 87 -9.7364 2.00000 88 -9.7254 2.00000 89 -9.6768 2.00000 90 -9.6024 2.00000 91 -9.5582 2.00000 92 -9.2936 2.00000 93 -9.0142 2.00000 94 -8.8999 2.00000 95 -8.8670 2.00000 96 -8.7959 2.00000 97 -8.7531 2.00000 98 -8.7402 2.00000 99 -8.7002 2.00000 100 -8.6193 2.00000 101 -8.5564 2.00000 102 -8.5104 2.00000 103 -8.4464 2.00000 104 -8.3182 2.00000 105 -8.2893 2.00000 106 -8.2475 2.00000 107 -8.1699 2.00000 108 -8.1290 2.00000 109 -8.0229 2.00000 110 -8.0162 2.00000 111 -7.9989 2.00000 112 -7.9885 2.00000 113 -7.8994 2.00000 114 -7.8809 2.00000 115 -7.8713 2.00000 116 -7.8187 2.00000 117 -7.8149 2.00000 118 -7.8003 2.00000 119 -7.7436 2.00000 120 -7.7110 2.00000 121 -7.6855 2.00000 122 -7.6516 2.00000 123 -7.6339 2.00000 124 -7.6022 2.00000 125 -7.5747 2.00000 126 -7.5328 2.00000 127 -7.5117 2.00000 128 -7.4806 2.00000 129 -7.4691 2.00000 130 -7.4504 2.00000 131 -7.4018 2.00000 132 -7.3877 2.00000 133 -7.3394 2.00000 134 -7.3323 2.00000 135 -7.3235 2.00000 136 -7.2290 2.00000 137 -7.1894 2.00000 138 -7.1741 2.00000 139 -6.9878 2.00000 140 -6.9190 2.00000 141 -6.7347 2.00000 142 -6.3438 2.00000 143 -6.0437 2.00000 144 -5.8463 2.00000 145 -5.7395 2.00000 146 -5.6937 2.00000 147 -5.6616 2.00000 148 -5.5772 2.00000 149 -5.5035 2.00000 150 -5.4661 2.00000 151 -5.4257 2.00000 152 -5.4007 2.00000 153 -5.3753 2.00000 154 -5.3439 2.00000 155 -5.3274 2.00000 156 -5.2838 2.00000 157 -5.2733 2.00000 158 -5.2622 2.00000 159 -5.2435 2.00000 160 -5.2300 2.00000 161 -5.1992 2.00000 162 -5.1761 2.00000 163 -5.1397 2.00000 164 -5.1210 2.00000 165 -5.1046 2.00000 166 -5.0962 2.00000 167 -5.0790 2.00000 168 -5.0015 2.00000 169 -4.9883 2.00000 170 -4.9536 2.00000 171 -4.9171 2.00000 172 -4.8975 2.00000 173 -4.8818 2.00000 174 -4.8367 2.00000 175 -4.8226 2.00000 176 -4.8105 2.00000 177 -4.7779 2.00000 178 -4.7529 2.00000 179 -4.7048 2.00000 180 -4.6899 2.00000 181 -4.6645 2.00000 182 -4.6447 2.00000 183 -4.6389 2.00000 184 -4.6075 2.00000 185 -4.5832 2.00000 186 -4.5651 2.00000 187 -4.5490 2.00000 188 -4.5376 2.00000 189 -4.5249 2.00000 190 -4.5136 2.00000 191 -4.4828 2.00000 192 -4.4397 2.00000 193 -4.4287 2.00000 194 -4.4086 2.00000 195 -4.3899 2.00000 196 -4.3785 2.00000 197 -4.3436 2.00000 198 -4.3375 2.00000 199 -4.3210 2.00000 200 -4.2638 2.00000 201 -4.2416 2.00000 202 -4.2112 2.00000 203 -4.1849 2.00000 204 -4.1564 2.00000 205 -4.1348 2.00000 206 -4.1231 2.00000 207 -4.1135 2.00000 208 -4.0760 2.00000 209 -4.0644 2.00000 210 -4.0546 2.00000 211 -4.0369 2.00000 212 -4.0128 2.00000 213 -3.9691 2.00000 214 -3.9365 2.00000 215 -3.8967 2.00000 216 -3.8682 2.00000 217 -3.8627 2.00000 218 -3.8066 2.00000 219 -3.7933 2.00000 220 -3.7682 2.00000 221 -3.7629 2.00000 222 -3.7595 2.00000 223 -3.7428 2.00000 224 -3.6863 2.00000 225 -3.6637 2.00000 226 -3.6403 2.00000 227 -3.6164 2.00000 228 -3.6049 2.00000 229 -3.5920 2.00000 230 -3.5743 2.00000 231 -3.5568 2.00000 232 -3.5430 2.00000 233 -3.5262 2.00000 234 -3.5161 2.00000 235 -3.4699 2.00000 236 -3.4326 2.00000 237 -3.4139 2.00000 238 -3.3955 2.00000 239 -3.3844 2.00000 240 -3.3646 2.00000 241 -3.3606 2.00000 242 -3.3184 2.00000 243 -3.2966 2.00000 244 -3.2788 2.00000 245 -3.2521 2.00000 246 -3.2179 2.00000 247 -3.1805 2.00000 248 -3.1694 2.00000 249 -3.1511 2.00000 250 -3.1481 2.00000 251 -3.1174 2.00000 252 -3.1058 2.00000 253 -3.0809 2.00000 254 -3.0651 2.00000 255 -3.0361 2.00000 256 -3.0028 2.00001 257 -2.9907 2.00002 258 -2.9613 2.00004 259 -2.9579 2.00004 260 -2.9338 2.00009 261 -2.9329 2.00009 262 -2.9047 2.00021 263 -2.8806 2.00040 264 -2.8595 2.00069 265 -2.8416 2.00108 266 -2.8270 2.00153 267 -2.7584 2.00662 268 -2.7373 2.00983 269 -2.7051 2.01697 270 -2.6558 2.03408 271 -2.6463 2.03817 272 -2.5977 2.06009 273 -2.5547 2.07091 274 -2.5486 2.07071 275 -2.5052 2.04628 276 -2.4882 2.02169 277 -2.4634 1.96552 278 -2.4569 1.94654 279 -2.4139 1.76751 280 -2.3977 1.67622 281 2.6617 -0.00000 282 3.1133 0.00000 283 3.6640 0.00000 284 4.0485 0.00000 285 4.3710 0.00000 286 4.3952 0.00000 287 4.4736 0.00000 288 4.5759 0.00000 289 4.6412 0.00000 290 4.8521 0.00000 291 4.9548 0.00000 292 5.0483 0.00000 293 5.1058 0.00000 294 5.2958 0.00000 295 5.3014 0.00000 296 5.3888 0.00000 297 5.4134 0.00000 298 5.4447 0.00000 299 5.5384 0.00000 300 5.5502 0.00000 301 5.5880 0.00000 302 5.7008 0.00000 303 5.7813 0.00000 304 5.8434 0.00000 305 5.8536 0.00000 306 5.9528 0.00000 307 6.0318 0.00000 308 6.0975 0.00000 309 6.1668 0.00000 310 6.2227 0.00000 311 6.2461 0.00000 312 6.2796 0.00000 313 6.3559 0.00000 314 6.3769 0.00000 315 6.4176 0.00000 316 6.4565 0.00000 317 6.4813 0.00000 318 6.5027 0.00000 319 6.5595 0.00000 320 6.5664 0.00000 321 6.6114 0.00000 322 6.6160 0.00000 323 6.6539 0.00000 324 6.6883 0.00000 325 6.7015 0.00000 326 6.7530 0.00000 327 6.7963 0.00000 328 6.8004 0.00000 329 6.8673 0.00000 330 6.8964 0.00000 331 6.9305 0.00000 332 6.9360 0.00000 333 6.9503 0.00000 334 7.0045 0.00000 335 7.0359 0.00000 336 7.0513 0.00000 337 7.0908 0.00000 338 7.1057 0.00000 339 7.1703 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1640 2.00000 2 -21.7323 2.00000 3 -21.5753 2.00000 4 -21.5289 2.00000 5 -21.4524 2.00000 6 -21.4499 2.00000 7 -21.4000 2.00000 8 -21.3365 2.00000 9 -21.2743 2.00000 10 -21.2584 2.00000 11 -21.2338 2.00000 12 -21.2160 2.00000 13 -21.1681 2.00000 14 -21.1417 2.00000 15 -21.1344 2.00000 16 -21.1222 2.00000 17 -21.0502 2.00000 18 -21.0043 2.00000 19 -20.8210 2.00000 20 -20.7720 2.00000 21 -20.7393 2.00000 22 -20.7265 2.00000 23 -20.6717 2.00000 24 -20.6170 2.00000 25 -20.5080 2.00000 26 -20.4737 2.00000 27 -20.4560 2.00000 28 -20.4377 2.00000 29 -20.4218 2.00000 30 -20.3823 2.00000 31 -20.2728 2.00000 32 -20.2470 2.00000 33 -20.2204 2.00000 34 -20.1772 2.00000 35 -20.1595 2.00000 36 -20.1532 2.00000 37 -20.1237 2.00000 38 -20.0779 2.00000 39 -20.0371 2.00000 40 -20.0206 2.00000 41 -19.9751 2.00000 42 -19.9233 2.00000 43 -19.9100 2.00000 44 -19.8903 2.00000 45 -19.8731 2.00000 46 -19.8460 2.00000 47 -19.8195 2.00000 48 -19.7825 2.00000 49 -19.7712 2.00000 50 -19.7629 2.00000 51 -19.7432 2.00000 52 -19.7243 2.00000 53 -19.7020 2.00000 54 -19.6960 2.00000 55 -19.6874 2.00000 56 -19.6814 2.00000 57 -19.6584 2.00000 58 -19.6547 2.00000 59 -19.6466 2.00000 60 -19.6390 2.00000 61 -19.6332 2.00000 62 -19.6282 2.00000 63 -19.6244 2.00000 64 -19.6111 2.00000 65 -19.5908 2.00000 66 -19.5747 2.00000 67 -19.5640 2.00000 68 -19.5513 2.00000 69 -19.5482 2.00000 70 -19.3919 2.00000 71 -11.2913 2.00000 72 -11.2076 2.00000 73 -11.0085 2.00000 74 -10.9059 2.00000 75 -10.8567 2.00000 76 -10.7199 2.00000 77 -10.5249 2.00000 78 -10.4887 2.00000 79 -10.4530 2.00000 80 -10.4188 2.00000 81 -10.3768 2.00000 82 -10.3625 2.00000 83 -10.3325 2.00000 84 -10.1779 2.00000 85 -9.8718 2.00000 86 -9.8265 2.00000 87 -9.7906 2.00000 88 -9.6698 2.00000 89 -9.3913 2.00000 90 -9.1578 2.00000 91 -9.1296 2.00000 92 -9.0669 2.00000 93 -9.0483 2.00000 94 -9.0368 2.00000 95 -8.9963 2.00000 96 -8.9133 2.00000 97 -8.8819 2.00000 98 -8.8037 2.00000 99 -8.7440 2.00000 100 -8.7310 2.00000 101 -8.6860 2.00000 102 -8.5232 2.00000 103 -8.3690 2.00000 104 -8.3441 2.00000 105 -8.2766 2.00000 106 -8.2087 2.00000 107 -8.1622 2.00000 108 -8.0856 2.00000 109 -8.0445 2.00000 110 -8.0144 2.00000 111 -8.0109 2.00000 112 -7.9987 2.00000 113 -7.9310 2.00000 114 -7.8645 2.00000 115 -7.8340 2.00000 116 -7.8184 2.00000 117 -7.8063 2.00000 118 -7.7631 2.00000 119 -7.7361 2.00000 120 -7.6938 2.00000 121 -7.6699 2.00000 122 -7.6218 2.00000 123 -7.5967 2.00000 124 -7.5780 2.00000 125 -7.5494 2.00000 126 -7.5445 2.00000 127 -7.5042 2.00000 128 -7.4947 2.00000 129 -7.4710 2.00000 130 -7.4471 2.00000 131 -7.4048 2.00000 132 -7.3960 2.00000 133 -7.3541 2.00000 134 -7.3439 2.00000 135 -7.3322 2.00000 136 -7.2851 2.00000 137 -7.2437 2.00000 138 -7.2303 2.00000 139 -6.9738 2.00000 140 -6.8863 2.00000 141 -6.7206 2.00000 142 -6.3915 2.00000 143 -5.9726 2.00000 144 -5.8674 2.00000 145 -5.7266 2.00000 146 -5.7132 2.00000 147 -5.6935 2.00000 148 -5.5721 2.00000 149 -5.5522 2.00000 150 -5.4671 2.00000 151 -5.4372 2.00000 152 -5.4060 2.00000 153 -5.3802 2.00000 154 -5.3535 2.00000 155 -5.3134 2.00000 156 -5.2809 2.00000 157 -5.2422 2.00000 158 -5.2092 2.00000 159 -5.1988 2.00000 160 -5.1765 2.00000 161 -5.1598 2.00000 162 -5.1375 2.00000 163 -5.1271 2.00000 164 -5.0981 2.00000 165 -5.0657 2.00000 166 -5.0556 2.00000 167 -5.0331 2.00000 168 -5.0124 2.00000 169 -5.0083 2.00000 170 -4.9695 2.00000 171 -4.9547 2.00000 172 -4.9263 2.00000 173 -4.9164 2.00000 174 -4.8949 2.00000 175 -4.8800 2.00000 176 -4.8556 2.00000 177 -4.8286 2.00000 178 -4.7686 2.00000 179 -4.7507 2.00000 180 -4.7249 2.00000 181 -4.6908 2.00000 182 -4.6583 2.00000 183 -4.6210 2.00000 184 -4.6016 2.00000 185 -4.5853 2.00000 186 -4.5571 2.00000 187 -4.5430 2.00000 188 -4.5272 2.00000 189 -4.5073 2.00000 190 -4.4681 2.00000 191 -4.4620 2.00000 192 -4.4397 2.00000 193 -4.4261 2.00000 194 -4.4074 2.00000 195 -4.3885 2.00000 196 -4.3600 2.00000 197 -4.3209 2.00000 198 -4.2695 2.00000 199 -4.2670 2.00000 200 -4.2494 2.00000 201 -4.2452 2.00000 202 -4.2044 2.00000 203 -4.1671 2.00000 204 -4.1223 2.00000 205 -4.1103 2.00000 206 -4.0960 2.00000 207 -4.0857 2.00000 208 -4.0468 2.00000 209 -4.0304 2.00000 210 -4.0149 2.00000 211 -3.9964 2.00000 212 -3.9762 2.00000 213 -3.9608 2.00000 214 -3.9536 2.00000 215 -3.9361 2.00000 216 -3.9134 2.00000 217 -3.8959 2.00000 218 -3.8438 2.00000 219 -3.8081 2.00000 220 -3.7899 2.00000 221 -3.7812 2.00000 222 -3.7723 2.00000 223 -3.7493 2.00000 224 -3.7353 2.00000 225 -3.7165 2.00000 226 -3.7046 2.00000 227 -3.6639 2.00000 228 -3.6264 2.00000 229 -3.6180 2.00000 230 -3.6099 2.00000 231 -3.5888 2.00000 232 -3.5623 2.00000 233 -3.5426 2.00000 234 -3.4885 2.00000 235 -3.4816 2.00000 236 -3.4597 2.00000 237 -3.4396 2.00000 238 -3.4054 2.00000 239 -3.3916 2.00000 240 -3.3764 2.00000 241 -3.3531 2.00000 242 -3.2814 2.00000 243 -3.2501 2.00000 244 -3.2436 2.00000 245 -3.2322 2.00000 246 -3.2031 2.00000 247 -3.1843 2.00000 248 -3.1673 2.00000 249 -3.1473 2.00000 250 -3.1296 2.00000 251 -3.0978 2.00000 252 -3.0719 2.00000 253 -3.0629 2.00000 254 -3.0437 2.00000 255 -3.0187 2.00001 256 -3.0057 2.00001 257 -2.9777 2.00002 258 -2.9698 2.00003 259 -2.9507 2.00006 260 -2.9262 2.00011 261 -2.9153 2.00016 262 -2.8946 2.00028 263 -2.8645 2.00061 264 -2.8383 2.00117 265 -2.8166 2.00194 266 -2.8116 2.00218 267 -2.7900 2.00349 268 -2.7170 2.01397 269 -2.7076 2.01630 270 -2.6915 2.02094 271 -2.6304 2.04538 272 -2.6083 2.05554 273 -2.5953 2.06106 274 -2.5626 2.07035 275 -2.5320 2.06669 276 -2.4924 2.02877 277 -2.4874 2.02042 278 -2.4499 1.92350 279 -2.4468 1.91263 280 -2.4149 1.77296 281 2.9295 -0.00000 282 3.5293 0.00000 283 3.6149 0.00000 284 3.7726 0.00000 285 4.0679 0.00000 286 4.2116 0.00000 287 4.4672 0.00000 288 4.6586 0.00000 289 4.7042 0.00000 290 4.7258 0.00000 291 4.7987 0.00000 292 4.8783 0.00000 293 5.0408 0.00000 294 5.1291 0.00000 295 5.1974 0.00000 296 5.3289 0.00000 297 5.4504 0.00000 298 5.5898 0.00000 299 5.6397 0.00000 300 5.6581 0.00000 301 5.7728 0.00000 302 5.8033 0.00000 303 5.8352 0.00000 304 5.8799 0.00000 305 5.9475 0.00000 306 5.9750 0.00000 307 6.0281 0.00000 308 6.0978 0.00000 309 6.1636 0.00000 310 6.2136 0.00000 311 6.2174 0.00000 312 6.2494 0.00000 313 6.2867 0.00000 314 6.3474 0.00000 315 6.4073 0.00000 316 6.4635 0.00000 317 6.4937 0.00000 318 6.5326 0.00000 319 6.5943 0.00000 320 6.6155 0.00000 321 6.6512 0.00000 322 6.6791 0.00000 323 6.7191 0.00000 324 6.7290 0.00000 325 6.7745 0.00000 326 6.8298 0.00000 327 6.8351 0.00000 328 6.8624 0.00000 329 6.8713 0.00000 330 6.9100 0.00000 331 6.9239 0.00000 332 6.9506 0.00000 333 6.9729 0.00000 334 6.9890 0.00000 335 7.0157 0.00000 336 7.0318 0.00000 337 7.0679 0.00000 338 7.1046 0.00000 339 7.1289 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1728 2.00000 2 -21.6572 2.00000 3 -21.5754 2.00000 4 -21.5449 2.00000 5 -21.5111 2.00000 6 -21.4519 2.00000 7 -21.4285 2.00000 8 -21.3273 2.00000 9 -21.2496 2.00000 10 -21.2293 2.00000 11 -21.2247 2.00000 12 -21.2112 2.00000 13 -21.1798 2.00000 14 -21.1702 2.00000 15 -21.1258 2.00000 16 -21.1174 2.00000 17 -21.1071 2.00000 18 -20.9340 2.00000 19 -20.8490 2.00000 20 -20.8194 2.00000 21 -20.7607 2.00000 22 -20.7273 2.00000 23 -20.6452 2.00000 24 -20.5464 2.00000 25 -20.5175 2.00000 26 -20.4771 2.00000 27 -20.4567 2.00000 28 -20.4229 2.00000 29 -20.4033 2.00000 30 -20.3997 2.00000 31 -20.3006 2.00000 32 -20.2624 2.00000 33 -20.2002 2.00000 34 -20.1976 2.00000 35 -20.1897 2.00000 36 -20.1831 2.00000 37 -20.1186 2.00000 38 -20.0595 2.00000 39 -20.0231 2.00000 40 -20.0070 2.00000 41 -19.9646 2.00000 42 -19.9135 2.00000 43 -19.9077 2.00000 44 -19.8763 2.00000 45 -19.8565 2.00000 46 -19.8369 2.00000 47 -19.8133 2.00000 48 -19.7940 2.00000 49 -19.7642 2.00000 50 -19.7452 2.00000 51 -19.7250 2.00000 52 -19.7160 2.00000 53 -19.7022 2.00000 54 -19.6958 2.00000 55 -19.6831 2.00000 56 -19.6714 2.00000 57 -19.6614 2.00000 58 -19.6587 2.00000 59 -19.6568 2.00000 60 -19.6455 2.00000 61 -19.6216 2.00000 62 -19.6144 2.00000 63 -19.6088 2.00000 64 -19.6064 2.00000 65 -19.6055 2.00000 66 -19.5975 2.00000 67 -19.5957 2.00000 68 -19.5942 2.00000 69 -19.5587 2.00000 70 -19.3889 2.00000 71 -11.3238 2.00000 72 -11.2532 2.00000 73 -11.0432 2.00000 74 -10.9146 2.00000 75 -10.7320 2.00000 76 -10.6717 2.00000 77 -10.5542 2.00000 78 -10.4602 2.00000 79 -10.4260 2.00000 80 -10.3813 2.00000 81 -10.3544 2.00000 82 -10.3518 2.00000 83 -10.3281 2.00000 84 -10.2842 2.00000 85 -9.9143 2.00000 86 -9.8968 2.00000 87 -9.7433 2.00000 88 -9.6909 2.00000 89 -9.2957 2.00000 90 -9.1323 2.00000 91 -9.1241 2.00000 92 -9.0768 2.00000 93 -9.0699 2.00000 94 -9.0313 2.00000 95 -8.9766 2.00000 96 -8.9638 2.00000 97 -8.9069 2.00000 98 -8.7440 2.00000 99 -8.7228 2.00000 100 -8.5701 2.00000 101 -8.4993 2.00000 102 -8.4536 2.00000 103 -8.4166 2.00000 104 -8.3898 2.00000 105 -8.3629 2.00000 106 -8.2702 2.00000 107 -8.2679 2.00000 108 -8.2490 2.00000 109 -8.1961 2.00000 110 -8.1019 2.00000 111 -7.9901 2.00000 112 -7.9509 2.00000 113 -7.9336 2.00000 114 -7.8706 2.00000 115 -7.8445 2.00000 116 -7.8072 2.00000 117 -7.7857 2.00000 118 -7.7776 2.00000 119 -7.7143 2.00000 120 -7.6658 2.00000 121 -7.6406 2.00000 122 -7.6293 2.00000 123 -7.5964 2.00000 124 -7.5658 2.00000 125 -7.5550 2.00000 126 -7.5478 2.00000 127 -7.5250 2.00000 128 -7.5014 2.00000 129 -7.4807 2.00000 130 -7.4604 2.00000 131 -7.4243 2.00000 132 -7.4084 2.00000 133 -7.3950 2.00000 134 -7.3403 2.00000 135 -7.2877 2.00000 136 -7.2780 2.00000 137 -7.2469 2.00000 138 -7.1800 2.00000 139 -6.9585 2.00000 140 -6.9202 2.00000 141 -6.7397 2.00000 142 -6.3396 2.00000 143 -5.9971 2.00000 144 -5.8576 2.00000 145 -5.6954 2.00000 146 -5.6363 2.00000 147 -5.5119 2.00000 148 -5.4949 2.00000 149 -5.4889 2.00000 150 -5.4532 2.00000 151 -5.4149 2.00000 152 -5.4051 2.00000 153 -5.3848 2.00000 154 -5.3744 2.00000 155 -5.3490 2.00000 156 -5.3382 2.00000 157 -5.3187 2.00000 158 -5.2844 2.00000 159 -5.2589 2.00000 160 -5.2196 2.00000 161 -5.1955 2.00000 162 -5.1546 2.00000 163 -5.1435 2.00000 164 -5.0797 2.00000 165 -5.0453 2.00000 166 -5.0303 2.00000 167 -5.0175 2.00000 168 -4.9955 2.00000 169 -4.9558 2.00000 170 -4.9452 2.00000 171 -4.9329 2.00000 172 -4.9061 2.00000 173 -4.8903 2.00000 174 -4.8801 2.00000 175 -4.8636 2.00000 176 -4.7962 2.00000 177 -4.7719 2.00000 178 -4.7441 2.00000 179 -4.7350 2.00000 180 -4.7091 2.00000 181 -4.6915 2.00000 182 -4.6787 2.00000 183 -4.6546 2.00000 184 -4.6441 2.00000 185 -4.6182 2.00000 186 -4.6035 2.00000 187 -4.5996 2.00000 188 -4.5668 2.00000 189 -4.5468 2.00000 190 -4.5052 2.00000 191 -4.4880 2.00000 192 -4.4629 2.00000 193 -4.4305 2.00000 194 -4.4147 2.00000 195 -4.4037 2.00000 196 -4.3675 2.00000 197 -4.3332 2.00000 198 -4.3142 2.00000 199 -4.2963 2.00000 200 -4.2511 2.00000 201 -4.2146 2.00000 202 -4.1810 2.00000 203 -4.1483 2.00000 204 -4.1283 2.00000 205 -4.0994 2.00000 206 -4.0958 2.00000 207 -4.0626 2.00000 208 -4.0484 2.00000 209 -4.0450 2.00000 210 -4.0126 2.00000 211 -4.0000 2.00000 212 -3.9690 2.00000 213 -3.9432 2.00000 214 -3.9247 2.00000 215 -3.9141 2.00000 216 -3.9000 2.00000 217 -3.8650 2.00000 218 -3.8517 2.00000 219 -3.8287 2.00000 220 -3.8044 2.00000 221 -3.7914 2.00000 222 -3.7603 2.00000 223 -3.7496 2.00000 224 -3.7433 2.00000 225 -3.6967 2.00000 226 -3.6729 2.00000 227 -3.6639 2.00000 228 -3.6511 2.00000 229 -3.6167 2.00000 230 -3.5712 2.00000 231 -3.5472 2.00000 232 -3.5358 2.00000 233 -3.5243 2.00000 234 -3.4985 2.00000 235 -3.4621 2.00000 236 -3.4449 2.00000 237 -3.4386 2.00000 238 -3.4067 2.00000 239 -3.3716 2.00000 240 -3.3436 2.00000 241 -3.3227 2.00000 242 -3.2777 2.00000 243 -3.2483 2.00000 244 -3.2414 2.00000 245 -3.2112 2.00000 246 -3.2086 2.00000 247 -3.1904 2.00000 248 -3.1845 2.00000 249 -3.1499 2.00000 250 -3.1317 2.00000 251 -3.1299 2.00000 252 -3.1045 2.00000 253 -3.0941 2.00000 254 -3.0611 2.00000 255 -3.0477 2.00000 256 -3.0422 2.00000 257 -3.0071 2.00001 258 -2.9828 2.00002 259 -2.9611 2.00004 260 -2.9496 2.00006 261 -2.9060 2.00020 262 -2.8877 2.00033 263 -2.8631 2.00063 264 -2.8535 2.00080 265 -2.8402 2.00112 266 -2.8097 2.00227 267 -2.7906 2.00344 268 -2.7369 2.00990 269 -2.7147 2.01451 270 -2.6812 2.02432 271 -2.6176 2.05129 272 -2.6063 2.05640 273 -2.5998 2.05919 274 -2.5615 2.07047 275 -2.5093 2.05074 276 -2.4969 2.03565 277 -2.4728 1.99012 278 -2.4510 1.92740 279 -2.4306 1.84815 280 -2.4222 1.80950 281 3.1504 0.00000 282 3.3527 0.00000 283 3.5907 0.00000 284 3.6044 0.00000 285 4.0952 0.00000 286 4.2321 0.00000 287 4.4132 0.00000 288 4.6127 0.00000 289 4.6739 0.00000 290 4.7131 0.00000 291 4.8476 0.00000 292 4.9647 0.00000 293 5.1075 0.00000 294 5.1312 0.00000 295 5.2920 0.00000 296 5.3366 0.00000 297 5.4833 0.00000 298 5.5664 0.00000 299 5.6331 0.00000 300 5.6861 0.00000 301 5.7285 0.00000 302 5.7504 0.00000 303 5.7955 0.00000 304 5.8543 0.00000 305 5.9131 0.00000 306 5.9560 0.00000 307 6.0267 0.00000 308 6.0742 0.00000 309 6.1245 0.00000 310 6.1791 0.00000 311 6.2256 0.00000 312 6.2812 0.00000 313 6.3189 0.00000 314 6.4217 0.00000 315 6.4539 0.00000 316 6.4803 0.00000 317 6.5060 0.00000 318 6.5113 0.00000 319 6.5526 0.00000 320 6.5728 0.00000 321 6.6120 0.00000 322 6.6866 0.00000 323 6.6952 0.00000 324 6.7240 0.00000 325 6.7291 0.00000 326 6.7836 0.00000 327 6.8442 0.00000 328 6.8738 0.00000 329 6.8898 0.00000 330 6.9120 0.00000 331 6.9405 0.00000 332 6.9806 0.00000 333 7.0057 0.00000 334 7.0189 0.00000 335 7.0595 0.00000 336 7.0936 0.00000 337 7.1247 0.00000 338 7.1502 0.00000 339 7.1867 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1536 2.00000 2 -21.6894 2.00000 3 -21.5329 2.00000 4 -21.5181 2.00000 5 -21.4618 2.00000 6 -21.4308 2.00000 7 -21.4101 2.00000 8 -21.3878 2.00000 9 -21.3662 2.00000 10 -21.3444 2.00000 11 -21.2881 2.00000 12 -21.2594 2.00000 13 -21.1594 2.00000 14 -21.1212 2.00000 15 -21.0905 2.00000 16 -21.0540 2.00000 17 -21.0039 2.00000 18 -20.9295 2.00000 19 -20.9012 2.00000 20 -20.8116 2.00000 21 -20.7680 2.00000 22 -20.7593 2.00000 23 -20.6640 2.00000 24 -20.5733 2.00000 25 -20.5435 2.00000 26 -20.5251 2.00000 27 -20.4454 2.00000 28 -20.4166 2.00000 29 -20.3379 2.00000 30 -20.3021 2.00000 31 -20.2737 2.00000 32 -20.2512 2.00000 33 -20.2120 2.00000 34 -20.1724 2.00000 35 -20.1499 2.00000 36 -20.0934 2.00000 37 -20.0627 2.00000 38 -20.0244 2.00000 39 -20.0137 2.00000 40 -20.0007 2.00000 41 -19.9937 2.00000 42 -19.9805 2.00000 43 -19.9426 2.00000 44 -19.8932 2.00000 45 -19.8604 2.00000 46 -19.8407 2.00000 47 -19.8265 2.00000 48 -19.7941 2.00000 49 -19.7692 2.00000 50 -19.7664 2.00000 51 -19.7491 2.00000 52 -19.7113 2.00000 53 -19.7048 2.00000 54 -19.6968 2.00000 55 -19.6884 2.00000 56 -19.6796 2.00000 57 -19.6721 2.00000 58 -19.6681 2.00000 59 -19.6472 2.00000 60 -19.6421 2.00000 61 -19.6410 2.00000 62 -19.6256 2.00000 63 -19.6207 2.00000 64 -19.6114 2.00000 65 -19.6017 2.00000 66 -19.5980 2.00000 67 -19.5953 2.00000 68 -19.5903 2.00000 69 -19.5776 2.00000 70 -19.3846 2.00000 71 -11.1627 2.00000 72 -11.0066 2.00000 73 -10.9558 2.00000 74 -10.9283 2.00000 75 -10.9095 2.00000 76 -10.7377 2.00000 77 -10.6920 2.00000 78 -10.6566 2.00000 79 -10.6110 2.00000 80 -10.5586 2.00000 81 -10.3553 2.00000 82 -10.2766 2.00000 83 -10.1911 2.00000 84 -10.1604 2.00000 85 -9.8371 2.00000 86 -9.8144 2.00000 87 -9.7378 2.00000 88 -9.5765 2.00000 89 -9.3695 2.00000 90 -9.2935 2.00000 91 -9.2818 2.00000 92 -9.1241 2.00000 93 -9.0270 2.00000 94 -8.9514 2.00000 95 -8.9320 2.00000 96 -8.8815 2.00000 97 -8.7742 2.00000 98 -8.7005 2.00000 99 -8.6187 2.00000 100 -8.6062 2.00000 101 -8.5637 2.00000 102 -8.4999 2.00000 103 -8.4440 2.00000 104 -8.4172 2.00000 105 -8.3625 2.00000 106 -8.3257 2.00000 107 -8.2930 2.00000 108 -8.2739 2.00000 109 -8.2331 2.00000 110 -8.1190 2.00000 111 -8.0272 2.00000 112 -7.9385 2.00000 113 -7.9024 2.00000 114 -7.8982 2.00000 115 -7.7551 2.00000 116 -7.7506 2.00000 117 -7.7464 2.00000 118 -7.7179 2.00000 119 -7.7070 2.00000 120 -7.6718 2.00000 121 -7.6477 2.00000 122 -7.6361 2.00000 123 -7.6142 2.00000 124 -7.5917 2.00000 125 -7.5533 2.00000 126 -7.5389 2.00000 127 -7.5063 2.00000 128 -7.4985 2.00000 129 -7.4959 2.00000 130 -7.4587 2.00000 131 -7.4567 2.00000 132 -7.4052 2.00000 133 -7.3895 2.00000 134 -7.3454 2.00000 135 -7.3241 2.00000 136 -7.2990 2.00000 137 -7.2688 2.00000 138 -7.2293 2.00000 139 -6.9569 2.00000 140 -6.8708 2.00000 141 -6.7362 2.00000 142 -6.3935 2.00000 143 -5.9412 2.00000 144 -5.8652 2.00000 145 -5.6971 2.00000 146 -5.6240 2.00000 147 -5.5558 2.00000 148 -5.5490 2.00000 149 -5.5208 2.00000 150 -5.4596 2.00000 151 -5.4265 2.00000 152 -5.3808 2.00000 153 -5.3691 2.00000 154 -5.3400 2.00000 155 -5.3055 2.00000 156 -5.2873 2.00000 157 -5.2674 2.00000 158 -5.2523 2.00000 159 -5.2233 2.00000 160 -5.1910 2.00000 161 -5.1837 2.00000 162 -5.1613 2.00000 163 -5.1264 2.00000 164 -5.1028 2.00000 165 -5.0767 2.00000 166 -5.0535 2.00000 167 -5.0450 2.00000 168 -4.9980 2.00000 169 -4.9957 2.00000 170 -4.9752 2.00000 171 -4.9688 2.00000 172 -4.9214 2.00000 173 -4.8988 2.00000 174 -4.8603 2.00000 175 -4.8274 2.00000 176 -4.8101 2.00000 177 -4.7613 2.00000 178 -4.7564 2.00000 179 -4.7434 2.00000 180 -4.7291 2.00000 181 -4.6928 2.00000 182 -4.6801 2.00000 183 -4.6707 2.00000 184 -4.6482 2.00000 185 -4.6294 2.00000 186 -4.6109 2.00000 187 -4.5897 2.00000 188 -4.5777 2.00000 189 -4.5391 2.00000 190 -4.5161 2.00000 191 -4.4958 2.00000 192 -4.4583 2.00000 193 -4.4390 2.00000 194 -4.4079 2.00000 195 -4.3788 2.00000 196 -4.3208 2.00000 197 -4.3045 2.00000 198 -4.2718 2.00000 199 -4.2501 2.00000 200 -4.1945 2.00000 201 -4.1835 2.00000 202 -4.1664 2.00000 203 -4.1275 2.00000 204 -4.1180 2.00000 205 -4.1073 2.00000 206 -4.0770 2.00000 207 -4.0725 2.00000 208 -4.0471 2.00000 209 -4.0403 2.00000 210 -4.0068 2.00000 211 -3.9972 2.00000 212 -3.9844 2.00000 213 -3.9492 2.00000 214 -3.9321 2.00000 215 -3.8885 2.00000 216 -3.8735 2.00000 217 -3.8681 2.00000 218 -3.8522 2.00000 219 -3.8101 2.00000 220 -3.8041 2.00000 221 -3.7822 2.00000 222 -3.7594 2.00000 223 -3.7471 2.00000 224 -3.7384 2.00000 225 -3.7363 2.00000 226 -3.6969 2.00000 227 -3.6867 2.00000 228 -3.6833 2.00000 229 -3.6560 2.00000 230 -3.6403 2.00000 231 -3.6206 2.00000 232 -3.5897 2.00000 233 -3.5505 2.00000 234 -3.5210 2.00000 235 -3.4748 2.00000 236 -3.4575 2.00000 237 -3.4456 2.00000 238 -3.4165 2.00000 239 -3.3929 2.00000 240 -3.3574 2.00000 241 -3.3279 2.00000 242 -3.2991 2.00000 243 -3.2761 2.00000 244 -3.2602 2.00000 245 -3.2474 2.00000 246 -3.1847 2.00000 247 -3.1666 2.00000 248 -3.1513 2.00000 249 -3.1282 2.00000 250 -3.1240 2.00000 251 -3.0945 2.00000 252 -3.0549 2.00000 253 -3.0393 2.00000 254 -3.0149 2.00001 255 -2.9970 2.00001 256 -2.9878 2.00002 257 -2.9720 2.00003 258 -2.9631 2.00004 259 -2.9396 2.00008 260 -2.9295 2.00010 261 -2.9091 2.00018 262 -2.8914 2.00030 263 -2.8745 2.00047 264 -2.8693 2.00054 265 -2.8461 2.00097 266 -2.8205 2.00177 267 -2.7858 2.00381 268 -2.7494 2.00786 269 -2.7080 2.01621 270 -2.6875 2.02221 271 -2.6590 2.03275 272 -2.6148 2.05258 273 -2.5727 2.06849 274 -2.5445 2.07022 275 -2.5331 2.06717 276 -2.5281 2.06491 277 -2.4976 2.03668 278 -2.4891 2.02325 279 -2.4510 1.92727 280 -2.4411 1.89158 281 3.3459 0.00000 282 3.6047 0.00000 283 3.9091 0.00000 284 3.9867 0.00000 285 4.0185 0.00000 286 4.0473 0.00000 287 4.1441 0.00000 288 4.2377 0.00000 289 4.5153 0.00000 290 4.6264 0.00000 291 4.7247 0.00000 292 4.7733 0.00000 293 4.9270 0.00000 294 5.0402 0.00000 295 5.2263 0.00000 296 5.2705 0.00000 297 5.3568 0.00000 298 5.4071 0.00000 299 5.4531 0.00000 300 5.5479 0.00000 301 5.6301 0.00000 302 5.6928 0.00000 303 5.8681 0.00000 304 5.9664 0.00000 305 6.0447 0.00000 306 6.1264 0.00000 307 6.1861 0.00000 308 6.2164 0.00000 309 6.2586 0.00000 310 6.3326 0.00000 311 6.3562 0.00000 312 6.4252 0.00000 313 6.4518 0.00000 314 6.4825 0.00000 315 6.5114 0.00000 316 6.5458 0.00000 317 6.5785 0.00000 318 6.6187 0.00000 319 6.6617 0.00000 320 6.6689 0.00000 321 6.6903 0.00000 322 6.7554 0.00000 323 6.7749 0.00000 324 6.8126 0.00000 325 6.8501 0.00000 326 6.8600 0.00000 327 6.8878 0.00000 328 6.9094 0.00000 329 6.9313 0.00000 330 6.9478 0.00000 331 6.9616 0.00000 332 6.9991 0.00000 333 7.0007 0.00000 334 7.0276 0.00000 335 7.0456 0.00000 336 7.0676 0.00000 337 7.1183 0.00000 338 7.1410 0.00000 339 7.1729 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.185 26.772 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002 26.772 37.363 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 -0.002 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000 -0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000 -0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981 -0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000 -0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001 -0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894 total augmentation occupancy for first ion, spin component: 1 13.356 -7.077 0.205 0.021 0.075 -0.083 -0.010 -0.033 -7.077 3.881 -0.122 -0.014 -0.043 0.048 0.006 0.019 0.205 -0.122 5.981 0.059 -0.117 -1.969 -0.016 0.045 0.021 -0.014 0.059 6.439 0.020 -0.016 -2.146 -0.008 0.075 -0.043 -0.117 0.020 5.973 0.045 -0.009 -1.963 -0.083 0.048 -1.969 -0.016 0.045 0.668 0.005 -0.017 -0.010 0.006 -0.016 -2.146 -0.009 0.005 0.735 0.003 -0.033 0.019 0.045 -0.008 -1.963 -0.017 0.003 0.665 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57487.27473 57433.95370-68883.63557 14.66890 312.28920 -147.83040 Hartree 67589.72873 67207.14023-56750.90827 34.24491 302.05683 -42.11998 E(xc) -2611.15434 -2609.45303 -2610.88738 0.80141 -0.15200 -0.36265 Local ************************117744.31090 -24.48304 -616.33442 147.65927 n-local -803.72951 -795.19632 -779.49283 -8.86977 -0.53862 -4.01778 augment 336.99297 331.33088 328.85774 -0.41345 0.25204 3.10373 Kinetic 10558.19973 10467.05454 10427.00125 -8.38780 3.07046 46.68840 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8238464 -25.2585141 -41.1569497 7.5611650 0.6434782 3.1205840 in kB -11.3969930 -18.1922336 -29.6429488 5.4458658 0.4634598 2.2475745 external PRESSURE = -19.7440585 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.498E+01 0.108E+02 0.737E+02 -.459E+01 -.101E+02 -.736E+02 -.434E+00 -.679E+00 -.217E-01 0.471E-03 -.199E-03 -.217E-03 0.222E+01 0.776E+01 0.231E+03 -.233E+01 -.753E+01 -.231E+03 0.589E-01 -.280E+00 -.376E+00 0.590E-03 -.809E-04 -.281E-03 0.387E+02 0.574E+02 -.456E+03 -.386E+02 -.585E+02 0.456E+03 -.743E-01 0.912E+00 -.711E-01 0.248E-03 0.159E-03 0.363E-03 0.219E+01 -.919E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.335E+00 -.270E+01 0.138E+01 0.236E-03 -.996E-04 -.290E-03 0.191E+02 -.139E+01 -.744E+02 -.163E+02 0.222E+01 0.751E+02 -.306E+01 -.519E+00 -.145E+01 -.237E-03 -.239E-03 0.205E-03 0.817E+01 0.273E+00 0.375E+03 -.795E+01 -.100E+00 -.375E+03 -.202E+00 -.159E+00 0.179E+00 0.192E-03 -.243E-03 0.400E-03 -.119E+02 0.934E+01 -.214E+03 0.582E+01 -.630E+01 0.215E+03 0.623E+01 -.278E+01 -.147E+01 0.739E-03 -.248E-03 0.342E-04 0.350E+00 0.121E+00 0.748E+02 -.349E+00 -.234E+00 -.748E+02 -.387E-01 -.566E-01 0.749E-01 0.615E-03 0.768E-04 -.593E-04 -.316E+00 0.572E+01 0.228E+03 0.327E+00 -.532E+01 -.228E+03 0.281E-01 -.362E+00 -.293E+00 0.630E-03 0.178E-03 -.348E-03 0.248E+02 -.592E+02 -.440E+03 -.257E+02 0.592E+02 0.441E+03 0.945E+00 -.812E-01 -.850E+00 0.486E-03 -.380E-05 0.583E-03 0.302E+01 -.144E+02 0.509E+03 -.324E+01 0.170E+02 -.511E+03 0.236E+00 -.260E+01 0.152E+01 -.171E-03 0.906E-03 -.797E-03 0.126E+02 0.435E+01 -.101E+03 -.120E+02 -.443E+01 0.101E+03 -.337E+00 0.640E-01 0.481E+00 -.857E-04 0.237E-03 0.203E-03 0.663E+01 -.219E+01 0.374E+03 -.654E+01 0.217E+01 -.374E+03 -.889E-01 -.289E-01 0.250E+00 0.110E-03 0.178E-03 0.219E-03 0.212E+00 0.117E+02 -.273E+03 0.578E+00 -.118E+02 0.274E+03 -.828E+00 0.120E+00 -.733E+00 0.656E-03 0.108E-03 -.351E-04 -.412E+01 -.178E+01 0.805E+02 0.423E+01 0.130E+01 -.810E+02 -.520E-01 0.406E+00 0.221E+00 -.470E-03 -.390E-04 -.132E-04 -.639E+01 0.638E+01 0.227E+03 0.636E+01 -.605E+01 -.227E+03 0.808E-01 -.332E+00 0.161E+00 -.635E-03 -.115E-03 -.631E-04 -.416E+02 0.905E+02 -.487E+03 0.388E+02 -.864E+02 0.485E+03 0.267E+01 -.408E+01 0.223E+01 -.274E-03 0.298E-03 0.299E-03 -.580E+01 -.438E+01 0.511E+03 0.535E+01 0.719E+01 -.512E+03 0.455E+00 -.279E+01 0.152E+01 -.392E-03 -.212E-03 0.265E-03 0.880E+00 -.157E+02 -.668E+02 -.136E+01 0.170E+02 0.663E+02 0.289E+00 -.407E+00 0.240E+00 -.264E-04 -.878E-04 -.189E-03 -.123E+01 0.625E+00 0.381E+03 0.128E+01 -.686E+00 -.380E+03 -.128E-01 0.539E-01 -.446E+00 -.186E-03 -.381E-03 -.921E-04 -.787E+01 -.210E+02 -.226E+03 0.104E+02 0.210E+02 0.225E+03 -.265E+01 -.488E-01 0.132E+01 -.522E-03 -.485E-04 0.204E-03 -.327E+01 -.835E+01 0.745E+02 0.307E+01 0.741E+01 -.741E+02 0.129E+00 0.882E+00 -.255E+00 -.663E-03 0.218E-03 0.175E-03 -.135E-01 0.451E+01 0.232E+03 0.264E+00 -.429E+01 -.232E+03 -.277E+00 -.185E+00 0.171E+00 -.690E-03 0.191E-03 -.206E-03 -.236E+02 -.750E+02 -.461E+03 0.204E+02 0.766E+02 0.466E+03 0.334E+01 -.156E+01 -.514E+01 -.461E-03 -.519E-03 0.522E-03 -.655E+01 -.672E+01 0.512E+03 0.596E+01 0.951E+01 -.514E+03 0.589E+00 -.278E+01 0.153E+01 -.359E-03 0.463E-03 0.124E-03 -.432E+01 0.249E+01 -.103E+03 0.347E+01 -.402E+01 0.101E+03 0.119E+01 0.862E+00 0.217E+01 -.186E-04 0.803E-04 -.252E-03 -.262E+01 -.648E+01 0.385E+03 0.242E+01 0.607E+01 -.385E+03 0.204E+00 0.394E+00 -.212E+00 0.746E-04 0.267E-03 -.433E-03 -.295E+02 0.199E+02 -.279E+03 0.259E+02 -.199E+02 0.278E+03 0.343E+01 -.104E+00 0.609E+00 -.561E-03 0.106E-03 -.774E-05 -.259E+02 0.245E+02 -.545E+03 0.298E+02 -.242E+02 0.542E+03 -.386E+01 -.223E+00 0.269E+01 -.364E-03 -.157E-03 0.828E-03 -.393E+01 0.643E+02 -.567E+03 0.153E+01 -.634E+02 0.564E+03 0.242E+01 -.103E+01 0.287E+01 0.206E-03 0.322E-03 0.632E-03 0.333E+02 -.263E+02 -.547E+03 -.276E+02 0.253E+02 0.551E+03 -.578E+01 0.994E+00 -.414E+01 0.454E-03 -.498E-03 0.110E-02 0.762E+02 -.479E+02 0.903E+03 -.960E+02 0.410E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.473E-03 -.213E-03 -.402E-03 0.538E+02 -.258E+02 -.115E+03 -.641E+02 0.379E+02 0.128E+03 0.102E+02 -.121E+02 -.130E+02 -.662E-05 -.538E-04 0.167E-03 0.108E+03 0.539E+01 0.458E+03 -.132E+03 -.711E+01 -.457E+03 0.240E+02 0.177E+01 -.465E+00 0.835E-03 -.395E-03 -.144E-03 0.772E+02 0.100E+03 -.340E+03 -.848E+02 -.111E+03 0.321E+03 0.757E+01 0.110E+02 0.192E+02 0.726E-03 -.253E-03 0.416E-03 -.382E+02 0.794E+02 0.863E+03 0.317E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 -.419E-04 -.129E-02 -.436E-03 -.617E+02 -.285E+02 0.708E+02 0.801E+02 0.380E+02 -.798E+02 -.184E+02 -.961E+01 0.889E+01 0.734E-03 -.255E-03 -.166E-03 -.858E+02 0.656E+01 0.448E+03 0.107E+03 -.914E+01 -.447E+03 -.212E+02 0.246E+01 -.291E+00 0.354E-03 -.101E-03 0.333E-03 0.149E+02 -.239E+02 -.625E+03 -.561E+01 0.110E+02 0.643E+03 -.930E+01 0.129E+02 -.182E+02 0.637E-03 -.331E-03 0.806E-03 0.168E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.372E+01 0.230E+02 0.413E+01 -.418E-03 -.685E-03 0.864E-03 0.589E+02 -.642E+01 -.940E+02 -.729E+02 0.371E+01 0.783E+02 0.134E+02 0.198E+01 0.169E+02 0.965E-03 -.194E-03 -.350E-03 0.167E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.168E+01 -.212E+02 -.466E+01 0.446E-03 -.639E-04 0.120E-03 0.482E+02 -.782E+02 -.322E+03 -.532E+02 0.944E+02 0.339E+03 0.504E+01 -.162E+02 -.169E+02 0.434E-03 -.480E-03 0.217E-03 -.215E+02 0.974E+02 0.160E+03 0.283E+02 -.119E+03 -.151E+03 -.679E+01 0.217E+02 -.905E+01 0.140E-02 -.124E-03 -.670E-03 0.780E+02 0.898E+02 -.858E+03 -.809E+02 -.734E+02 0.889E+03 0.296E+01 -.164E+02 -.308E+02 0.998E-04 0.569E-03 0.486E-03 -.252E+02 -.454E+02 0.303E+03 0.317E+02 0.586E+02 -.313E+03 -.652E+01 -.131E+02 0.106E+02 0.101E-03 -.272E-03 -.442E-03 -.644E+02 0.120E+03 -.929E+03 0.697E+02 -.127E+03 0.951E+03 -.522E+01 0.771E+01 -.218E+02 -.496E-03 0.604E-03 0.888E-03 0.894E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.406E-03 0.193E-03 -.849E-04 0.740E+02 -.451E+02 -.682E+02 -.895E+02 0.543E+02 0.774E+02 0.153E+02 -.900E+01 -.956E+01 -.810E-04 -.267E-03 0.400E-03 0.103E+03 -.296E+00 0.456E+03 -.127E+03 -.117E+01 -.455E+03 0.240E+02 0.156E+01 -.648E+00 0.921E-03 0.534E-03 -.421E-03 -.749E+02 -.243E+01 -.419E+03 0.923E+02 -.117E+02 0.405E+03 -.174E+02 0.140E+02 0.142E+02 0.952E-03 0.178E-03 -.281E-04 -.463E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 -.274E-03 0.142E-02 -.821E-04 -.503E+02 -.411E+02 0.597E+02 0.649E+02 0.518E+02 -.707E+02 -.146E+02 -.105E+02 0.111E+02 0.815E-03 0.522E-03 0.345E-04 -.893E+02 0.384E+01 0.447E+03 0.111E+03 -.556E+01 -.447E+03 -.219E+02 0.165E+01 -.446E+00 0.308E-03 0.142E-04 0.210E-03 -.735E+02 0.771E+02 -.706E+03 0.940E+02 -.857E+02 0.723E+03 -.205E+02 0.862E+01 -.170E+02 0.535E-03 0.309E-03 0.739E-04 0.100E+02 0.948E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.229E+01 0.233E+02 0.222E+01 -.420E-03 0.313E-03 0.731E-03 0.424E+02 0.268E+02 -.143E+03 -.531E+02 -.311E+02 0.125E+03 0.110E+02 0.454E+01 0.170E+02 0.905E-03 0.184E-03 -.346E-03 0.182E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.156E+01 -.211E+02 -.405E+01 -.180E-03 0.280E-03 -.478E-03 0.607E+02 0.293E+01 -.404E+03 -.725E+02 -.136E+00 0.421E+03 0.118E+02 -.278E+01 -.174E+02 0.476E-03 0.289E-03 0.236E-03 -.355E+02 0.768E+02 0.132E+03 0.450E+02 -.959E+02 -.119E+03 -.948E+01 0.191E+02 -.132E+02 0.163E-02 -.865E-04 -.467E-03 -.408E+02 -.395E+02 0.345E+03 0.516E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.292E-03 0.442E-03 -.590E-03 -.115E+03 -.729E+02 -.911E+03 0.126E+03 0.799E+02 0.932E+03 -.117E+02 -.695E+01 -.215E+02 -.945E-03 -.904E-03 0.134E-02 0.689E+02 -.475E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.481E-03 0.887E-04 -.254E-03 0.518E+02 -.187E+02 -.120E+03 -.649E+02 0.325E+02 0.134E+03 0.131E+02 -.137E+02 -.144E+02 -.174E-04 -.406E-04 -.263E-03 0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.119E+02 -.795E-03 -.549E-03 -.125E-04 -.139E+02 0.113E+03 -.346E+03 0.349E+01 -.127E+03 0.327E+03 0.104E+02 0.149E+02 0.189E+02 -.527E-03 0.811E-04 0.378E-03 -.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.197E-04 -.762E-03 -.203E-03 -.786E+02 -.451E+02 0.115E+03 0.967E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.777E-03 -.172E-03 -.948E-04 -.327E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.765E-03 -.387E-03 -.393E-04 -.642E+02 -.106E+03 -.488E+03 0.735E+02 0.130E+03 0.482E+03 -.932E+01 -.242E+02 0.577E+01 -.800E-03 -.355E-03 0.899E-03 -.232E-01 0.700E+02 0.696E+03 0.442E+00 -.869E+02 -.699E+03 -.327E+00 0.168E+02 0.342E+01 0.634E-03 -.623E-03 -.492E-03 0.107E+02 0.633E+02 -.127E+03 -.150E+02 -.791E+02 0.113E+03 0.545E+01 0.155E+02 0.123E+02 -.105E-02 -.246E-03 0.447E-03 0.552E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.275E+01 -.197E+02 -.511E+01 -.550E-03 -.221E-03 0.387E-03 -.706E+01 -.146E+03 -.323E+03 0.120E-01 0.168E+03 0.336E+03 0.705E+01 -.213E+02 -.136E+02 -.414E-03 -.194E-04 0.849E-04 -.311E+02 0.590E+02 0.146E+03 0.363E+02 -.742E+02 -.134E+03 -.526E+01 0.152E+02 -.119E+02 -.140E-02 -.101E-03 0.225E-03 0.168E+02 0.212E+03 -.903E+03 -.231E+02 -.234E+03 0.918E+03 0.627E+01 0.224E+02 -.158E+02 0.746E-05 0.804E-03 0.272E-03 -.149E+02 -.616E+02 0.290E+03 0.184E+02 0.779E+02 -.299E+03 -.340E+01 -.163E+02 0.892E+01 0.936E-04 -.972E-04 -.159E-03 0.757E+02 0.125E+03 -.991E+03 -.882E+02 -.128E+03 0.102E+04 0.126E+02 0.289E+01 -.288E+02 0.263E-03 0.653E-03 0.721E-03 0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.452E-03 -.683E-04 0.343E-03 0.443E+02 -.580E+02 -.112E+03 -.554E+02 0.703E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.139E-03 0.224E-04 0.581E-05 0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.684E-03 0.649E-03 -.396E-03 -.947E+00 0.637E+01 -.491E+03 0.698E+00 -.216E+02 0.480E+03 0.280E+00 0.152E+02 0.105E+02 -.783E-03 -.171E-03 0.316E-03 -.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.167E+02 0.374E-04 0.952E-03 0.175E-03 -.612E+02 -.365E+02 0.804E+02 0.763E+02 0.485E+02 -.933E+02 -.151E+02 -.119E+02 0.129E+02 -.893E-03 0.452E-03 -.458E-04 -.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.345E+03 -.105E+02 0.117E+02 -.136E+02 -.572E-03 0.786E-04 -.456E-03 -.102E+03 0.589E+02 -.648E+03 0.119E+03 -.672E+02 0.656E+03 -.170E+02 0.831E+01 -.828E+01 -.623E-03 0.404E-03 0.115E-03 0.448E+01 0.491E+02 0.702E+03 -.454E+01 -.641E+02 -.705E+03 0.154E+00 0.151E+02 0.361E+01 0.794E-03 0.879E-03 -.906E-03 0.486E+02 0.627E+02 -.184E+03 -.629E+02 -.762E+02 0.169E+03 0.133E+02 0.138E+02 0.174E+02 -.105E-02 0.369E-03 0.392E-03 0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.214E-03 0.250E-03 0.117E-03 0.237E+02 0.160E+02 -.390E+03 -.336E+02 -.985E+01 0.402E+03 0.101E+02 -.619E+01 -.124E+02 -.397E-03 0.105E-03 -.187E-03 -.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.967E+01 0.739E+01 -.145E+02 -.166E-02 0.621E-04 0.335E-03 0.583E+02 -.117E+03 -.646E+03 -.762E+02 0.118E+03 0.626E+03 0.179E+02 -.135E+01 0.196E+02 0.765E-04 -.873E-03 0.130E-02 -.236E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.112E+02 -.124E-03 0.464E-03 -.149E-03 0.426E+02 -.137E+03 -.819E+03 -.157E+02 0.123E+03 0.814E+03 -.268E+02 0.144E+02 0.473E+01 0.720E-03 -.541E-03 0.139E-02 0.561E+02 0.102E+03 -.911E+03 -.625E+02 -.106E+03 0.924E+03 0.641E+01 0.351E+01 -.134E+02 0.646E-03 0.425E-03 0.165E-02 -.716E+00 -.113E+02 -.499E+03 -.194E+02 0.368E+02 0.491E+03 0.201E+02 -.256E+02 0.782E+01 0.519E-03 -.188E-03 0.438E-03 -.910E+02 -.169E+03 -.942E+03 0.122E+03 0.164E+03 0.966E+03 -.307E+02 0.492E+01 -.242E+02 -.582E-03 -.822E-03 0.407E-03 -.103E+03 0.908E+01 -.922E+03 0.124E+03 0.222E+02 0.932E+03 -.218E+02 -.314E+02 -.103E+02 -.143E-03 -.224E-03 0.146E-02 0.847E+02 -.154E+03 -.693E+03 -.974E+02 0.178E+03 0.668E+03 0.126E+02 -.241E+02 0.256E+02 0.323E-04 -.297E-03 0.861E-03 -.109E+03 0.916E+02 -.917E+03 0.101E+03 -.124E+03 0.935E+03 0.795E+01 0.322E+02 -.182E+02 -.172E-03 -.459E-03 0.589E-03 0.159E+03 -.125E+03 -.861E+03 -.193E+03 0.137E+03 0.846E+03 0.334E+02 -.120E+02 0.147E+02 0.559E-03 -.140E-02 0.654E-03 -.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.151E-03 -.726E-03 -.167E-03 -.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.763E-04 -.210E-03 -.632E-04 -.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.371E-04 -.392E-04 -.254E-05 -.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.138E-03 0.217E-03 0.130E-04 -.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.127E-03 -.280E-03 -.462E-04 -.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.538E-04 -.154E-03 -.133E-03 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.104E-03 -.667E-04 0.735E-04 -.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.602E-04 0.169E-03 -.627E-04 -.303E+02 0.428E+02 -.301E+02 0.357E+02 -.463E+02 0.257E+02 -.539E+01 0.354E+01 0.438E+01 0.279E-04 -.129E-04 -.115E-04 0.466E+02 0.543E+02 -.946E+02 -.524E+02 -.590E+02 0.912E+02 0.582E+01 0.465E+01 0.336E+01 0.334E-04 0.121E-03 0.871E-04 0.510E+02 -.744E+02 -.148E+03 -.562E+02 0.808E+02 0.147E+03 0.529E+01 -.632E+01 0.307E+00 0.305E-05 -.104E-03 0.740E-04 -.256E+02 0.755E+02 -.160E+03 0.280E+02 -.832E+02 0.160E+03 -.240E+01 0.776E+01 -.353E+00 -.803E-05 0.827E-04 0.209E-03 0.265E+02 -.356E+01 -.197E+03 -.306E+02 0.913E+00 0.203E+03 0.416E+01 0.267E+01 -.650E+01 -.125E-04 -.109E-03 0.183E-03 -.803E+02 -.498E+02 -.153E+03 0.872E+02 0.549E+02 0.154E+03 -.672E+01 -.505E+01 -.338E+00 -.336E-03 -.387E-03 0.966E-04 -.153E+02 -.171E+02 -.196E+03 0.187E+02 0.172E+02 0.204E+03 -.323E+01 -.192E+00 -.787E+01 0.585E-04 -.242E-03 -.140E-03 0.484E+02 -.681E+02 -.203E+03 -.511E+02 0.721E+02 0.210E+03 0.260E+01 -.389E+01 -.706E+01 0.127E-03 -.199E-03 0.157E-03 ----------------------------------------------------------------------------------------------- -.953E+02 -.788E+02 0.545E+02 0.895E-12 -.185E-12 0.273E-11 0.953E+02 0.788E+02 -.545E+02 -.116E-02 -.333E-02 0.157E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.036597 0.025996 0.036292 3.59852 1.21201 7.19910 -0.050837 -0.050093 0.034395 2.94594 0.87212 14.26676 -0.010316 -0.151315 0.189480 0.93550 3.87752 3.50982 -0.012202 -0.010123 0.090168 0.86725 3.72603 10.84013 -0.296984 0.313760 -0.758663 3.38170 3.61775 5.35951 0.018202 0.014181 0.086597 3.32715 3.38462 12.57305 0.203424 0.262247 -0.063610 1.21249 6.15458 8.95201 -0.037137 -0.168936 0.114801 3.65594 6.08705 7.18763 0.039637 0.031620 0.123911 3.08447 5.79783 14.37396 0.026535 -0.115115 -0.071108 1.06302 8.73520 3.43736 0.022097 -0.009271 0.094842 0.81718 8.54004 10.86348 0.223098 -0.017442 -0.036437 3.46113 8.49872 5.35635 -0.000299 -0.050842 0.112642 3.32079 8.20351 12.62103 -0.037961 0.003587 -0.110987 6.04509 1.69179 9.06343 0.055906 -0.080527 -0.198805 8.42924 0.96791 7.22369 0.055018 -0.001880 0.013915 7.88913 1.21631 14.47839 -0.152490 -0.015993 -0.109596 5.77098 3.59982 3.48316 0.009993 0.020712 0.078592 5.80366 4.14238 10.80307 -0.187520 0.892488 -0.244155 8.20936 3.39079 5.37960 0.031440 -0.007374 0.103193 8.12522 3.44958 12.56275 -0.086272 -0.010405 -0.058825 6.11699 6.61877 9.02632 -0.070218 -0.060049 0.151904 8.49158 5.89577 7.15046 -0.027320 0.036840 0.106844 7.92070 6.43595 15.33192 0.097685 0.015440 -0.284301 5.84218 8.47711 3.46119 -0.003647 0.009643 0.087399 5.70641 9.01642 10.85556 0.336489 -0.673871 0.461712 8.30775 8.28976 5.30811 0.002164 -0.014774 0.125554 8.14445 8.34800 12.78227 -0.191821 -0.116815 -0.024581 9.38356 3.79126 15.25263 0.029014 0.150612 -0.130873 5.24556 2.20817 15.29317 0.020825 -0.146114 -0.119647 5.80579 4.91714 16.85043 -0.070276 0.001892 -0.115552 0.65333 0.17188 2.42458 -0.011279 -0.011565 -0.034018 0.74994 0.30361 10.27605 -0.119817 0.028471 -0.115531 2.89341 2.36961 6.29161 -0.006037 0.043081 -0.025520 2.95276 1.81823 12.93109 -0.007372 -0.013232 -0.078181 1.46045 2.64167 2.52413 0.008222 0.008174 -0.042465 1.47769 2.71859 9.72552 -0.030337 -0.106622 -0.066916 4.03057 4.79419 6.27937 0.005940 -0.116465 -0.067362 3.42685 4.28440 13.92886 -0.026838 -0.006341 0.019178 4.48867 3.03385 4.31613 0.059867 -0.021690 -0.054873 4.32554 3.67707 11.26406 -0.538713 -0.728867 1.281552 2.12600 4.26732 4.55778 -0.078057 0.019685 -0.058625 1.88635 3.95686 12.03933 0.017084 -0.036834 0.052362 2.56083 0.70821 8.35057 0.034144 -0.000178 -0.027224 1.46134 0.70908 14.92698 0.016751 0.026997 -0.055707 0.09234 1.43359 7.87808 -0.018632 0.028499 -0.045230 8.74074 2.26042 15.42435 -0.010267 0.021833 0.104532 0.45069 5.09392 2.57366 0.005507 -0.002387 -0.019479 0.64666 5.15975 10.10701 -0.244617 0.134076 -0.360631 2.96019 7.25541 6.28748 -0.028101 0.086747 -0.075735 3.62069 6.70606 13.12830 0.035590 -0.072240 0.027351 1.57142 7.45479 2.50207 0.002171 -0.012315 -0.033938 1.35941 7.60751 9.65855 -0.023855 0.098298 0.078674 4.06550 9.69238 6.28906 0.015592 -0.065656 -0.048198 3.64310 9.20487 13.86203 -0.005153 0.052480 0.073140 4.59993 7.91068 4.35144 0.062856 0.008669 -0.051020 4.24174 8.50351 11.33393 0.303177 0.215730 -0.394769 2.23129 9.13437 4.50555 -0.074123 0.022800 -0.060253 1.77174 8.45967 12.18114 0.013160 0.018811 -0.008897 2.65578 5.64968 8.40041 0.014442 0.021226 -0.056034 0.23574 6.28246 7.66394 0.010236 0.049252 -0.060102 9.00714 5.28002 15.90153 -0.135736 0.076299 0.031531 5.39286 9.64919 2.45196 0.026207 -0.017936 -0.029425 5.56414 0.80571 10.34677 0.074971 -0.032239 0.234377 7.92117 1.92295 6.01240 -0.022969 0.067648 -0.032720 7.60556 1.96636 13.04089 0.028022 0.036495 0.058146 6.29447 2.33133 2.54012 -0.008077 -0.005542 -0.032694 6.37552 3.18754 9.61375 0.069922 -0.062625 0.187687 8.52188 4.35878 6.64657 -0.004628 -0.109505 -0.091579 8.94268 4.18978 13.73205 0.013362 -0.002203 0.075954 9.45771 3.23266 4.35854 0.092278 -0.015539 -0.078971 9.17844 3.20512 11.41567 1.082461 -0.331673 -1.700685 6.93539 3.97313 4.56129 -0.067987 0.020583 -0.053228 6.84151 4.26406 12.05303 0.003571 -0.013875 -0.001679 7.34988 0.97375 8.43341 -0.084651 0.026765 0.053072 6.47493 1.05613 15.31272 -0.116515 0.120292 -0.017989 4.90850 1.83569 7.92020 0.032787 0.014259 0.044867 3.80345 1.48434 15.52686 0.097759 0.057463 -0.046699 5.35614 4.78866 2.48025 0.013158 0.010442 -0.047373 5.68422 5.66589 10.26642 -0.200021 0.034923 -0.339120 8.00619 6.80270 5.89388 -0.014452 0.079339 -0.073961 8.04161 7.00960 13.76300 0.029559 0.022808 0.067390 6.33458 7.19421 2.52223 0.012224 0.003564 -0.030481 6.27448 8.11851 9.63065 -0.020107 0.112681 -0.074048 8.62408 9.22829 6.60010 0.007000 -0.074156 -0.063111 8.56029 9.54133 13.94306 0.145182 0.033404 -0.001381 9.55504 8.15649 4.28762 0.093298 -0.005530 -0.074392 9.08290 8.09782 11.38952 -1.008048 0.301343 2.121818 7.03777 8.88650 4.49301 -0.084531 0.050639 -0.077786 6.70588 8.84457 12.16550 0.160487 -0.016536 0.097075 7.51958 6.08489 8.43223 0.018589 -0.018870 -0.047445 6.46479 5.73685 15.56503 0.036234 0.044756 0.109257 5.02470 6.66391 7.83341 -0.043345 0.012371 -0.095632 3.94427 5.91012 15.75886 0.068204 0.008681 -0.029660 5.36702 3.41515 16.35161 -0.012896 -0.063671 -0.053304 5.26196 2.70877 13.71120 -0.001978 -0.077968 0.124335 8.16371 7.66298 16.39719 -0.017852 -0.003755 0.052391 1.16918 3.60204 15.76087 0.020458 -0.062203 0.021157 1.56916 6.33358 14.64120 -0.141646 0.032842 0.018059 7.03624 4.54333 17.90913 0.208264 -0.122826 0.144308 4.77136 5.66469 17.93601 -0.015160 -0.021751 -0.297503 0.96103 1.11568 2.52083 -0.000154 -0.002236 0.005430 1.90207 2.92574 1.70741 0.007084 -0.011999 0.018005 0.89076 5.98822 2.57460 0.000018 -0.007057 0.010519 2.00258 7.70348 1.66802 0.001228 -0.010102 0.033760 5.72800 0.84158 2.53904 0.001630 -0.011951 -0.012263 6.67070 2.59686 1.68494 0.001599 -0.005994 0.022719 5.73064 5.71084 2.54542 0.005895 -0.005528 0.008023 6.72419 7.44694 1.66909 0.008132 -0.013499 0.029953 5.95291 2.24827 13.18228 0.014561 0.045321 -0.007641 0.77977 0.15405 14.50155 -0.022093 -0.015619 -0.012000 7.52648 8.39583 16.33498 0.067875 0.020097 0.044471 1.43758 2.65993 15.78962 0.052554 0.023518 0.012587 1.09411 5.99776 15.42492 -0.024602 0.025787 -0.044734 7.79453 5.14436 17.93116 0.215700 0.052628 -0.018052 5.15752 5.67623 18.82108 0.165584 -0.077403 0.299068 3.61858 6.36818 16.54826 -0.109574 0.116332 0.078413 ----------------------------------------------------------------------------------- total drift: 0.002304 -0.016267 0.031899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4000003885 eV energy without entropy= -846.5481508677 energy(sigma->0) = -846.44938388 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.984 0.501 2.116 4 0.627 0.982 0.504 2.113 5 0.625 1.000 0.533 2.158 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.477 2.016 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.995 0.510 2.136 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.627 0.999 0.528 2.155 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.474 2.042 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.520 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.932 0.457 2.006 25 0.629 0.983 0.501 2.112 26 0.616 0.968 0.505 2.089 27 0.617 0.981 0.519 2.116 28 0.597 0.879 0.421 1.898 29 0.623 0.957 0.475 2.054 30 0.622 0.961 0.483 2.065 31 0.610 0.923 0.454 1.987 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.977 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.005 0.006 4.248 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 1.239 3.006 0.006 4.251 44 1.235 2.992 0.006 4.232 45 1.240 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.964 0.006 4.206 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.238 2.994 0.006 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.985 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.235 2.990 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 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.987 0.007 4.237 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.949 0.006 4.195 77 1.231 3.006 0.005 4.241 78 1.243 2.970 0.007 4.220 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.959 0.004 4.192 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.950 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.951 0.005 4.195 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.217 93 1.230 3.008 0.005 4.243 94 1.240 2.990 0.010 4.239 95 1.227 3.000 0.004 4.231 96 1.247 2.975 0.011 4.232 97 1.245 2.952 0.011 4.207 98 1.246 2.957 0.011 4.214 99 1.243 2.965 0.011 4.219 100 1.246 2.952 0.011 4.208 101 1.248 2.948 0.011 4.207 102 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 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.161 116 0.156 0.006 0.000 0.163 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.13 239.28 16.09 363.50 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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): 1069.012 User time (sec): 853.386 System time (sec): 215.626 Elapsed time (sec): 1069.676 Maximum memory used (kb): 949456. Average memory used (kb): N/A Minor page faults: 326501 Major page faults: 0 Voluntary context switches: 25408