./iterations/neb0_image07_iter62_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 17:02:09 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 0.303 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 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 0.342 0.348 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 51 1.63 99 1.64 94 1.65 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- 57 1.61 51 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 0.124 0.618- 66 1.64 76 1.65 47 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 74 1.63 68 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 1.65 82 1.67 62 1.68 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 0.835 0.856 0.546- 90 1.64 82 1.65 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 0.539 0.226 0.653- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.593 0.505 0.719- 95 1.65 92 1.66 101 1.68 100 1.69 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 0.353 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 0.231 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 0.373 0.688 0.561- 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 0.591- 3 1.62 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 0.867 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 0.923 0.541 0.679- 29 1.67 24 1.68 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 0.201 0.556- 21 1.64 17 1.64 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 0.437 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.665 0.109 0.653- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.392 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 1.65 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 0.879 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 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.664 0.587 0.664- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.608 0.673- 117 0.96 10 1.65 95 0.551 0.349 0.698- 30 1.61 31 1.65 96 0.541 0.277 0.585- 110 0.98 30 1.65 97 0.836 0.785 0.700- 112 0.97 24 1.65 98 0.120 0.369 0.673- 113 0.98 29 1.62 99 0.161 0.650 0.625- 114 0.98 10 1.64 100 0.720 0.465 0.765- 115 0.97 31 1.69 101 0.489 0.584 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 0.230 0.562- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.771 0.861 0.697- 97 0.97 113 0.147 0.272 0.674- 98 0.98 114 0.112 0.615 0.658- 99 0.98 115 0.799 0.528 0.766- 100 0.97 116 0.528 0.584 0.804- 101 0.97 117 0.372 0.654 0.707- 94 0.96 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 0.302590910 0.089473520 0.609348710 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341527770 0.348109540 0.536604570 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.316912010 0.595003510 0.613759050 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340714000 0.841956660 0.538780640 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.809526070 0.124424360 0.617783560 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833692510 0.353623140 0.536150910 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.812947580 0.659505700 0.653996610 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835288680 0.855582830 0.545642180 0.962980460 0.388841430 0.650951860 0.538960860 0.225768970 0.652559160 0.593427360 0.505094090 0.718720850 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.302996170 0.187292630 0.552347860 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.352706710 0.440343530 0.594510600 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193601080 0.406266990 0.513938120 0.262802610 0.072679470 0.356440280 0.150268100 0.073056180 0.637287930 0.009476160 0.147120430 0.336272340 0.897241820 0.231405340 0.658391990 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.372887260 0.688330530 0.560713390 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.374137540 0.945217040 0.591491250 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181825740 0.867217170 0.519836440 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.923022730 0.541084020 0.678881100 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.781096360 0.201415480 0.556454020 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918097650 0.429522630 0.586017820 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701877320 0.437481720 0.514513440 0.754273190 0.099930330 0.359976310 0.664683690 0.108783830 0.653407390 0.503729170 0.188385610 0.338070050 0.391628250 0.151624440 0.662808320 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825056560 0.719132870 0.587478050 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.879467780 0.978880830 0.594986870 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688653460 0.907626350 0.519436650 0.771688900 0.624455430 0.359925960 0.664200040 0.587282460 0.663976170 0.515654500 0.683876040 0.334365410 0.405138040 0.608263750 0.673407650 0.550525610 0.349495630 0.697721370 0.540836170 0.277020910 0.585274360 0.836048560 0.785323750 0.699833380 0.120030470 0.368672690 0.672714630 0.160545050 0.649807310 0.624883580 0.720488090 0.465499410 0.764746100 0.489332560 0.583709030 0.765575790 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 0.611386480 0.230014960 0.562481190 0.080856780 0.015877900 0.618909560 0.770870570 0.860623940 0.696562430 0.147301990 0.271921560 0.673937720 0.112115080 0.615458300 0.658463380 0.798562560 0.527517280 0.766324420 0.527511460 0.583705140 0.803887550 0.372399920 0.654355610 0.706971900 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 0.30259091 0.08947352 0.60934871 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34152777 0.34810954 0.53660457 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31691201 0.59500351 0.61375905 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34071400 0.84195666 0.53878064 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80952607 0.12442436 0.61778356 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83369251 0.35362314 0.53615091 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81294758 0.65950570 0.65399661 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83528868 0.85558283 0.54564218 0.96298046 0.38884143 0.65095186 0.53896086 0.22576897 0.65255916 0.59342736 0.50509409 0.71872085 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30299617 0.18729263 0.55234786 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35270671 0.44034353 0.59451060 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19360108 0.40626699 0.51393812 0.26280261 0.07267947 0.35644028 0.15026810 0.07305618 0.63728793 0.00947616 0.14712043 0.33627234 0.89724182 0.23140534 0.65839199 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37288726 0.68833053 0.56071339 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37413754 0.94521704 0.59149125 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18182574 0.86721717 0.51983644 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92302273 0.54108402 0.67888110 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78109636 0.20141548 0.55645402 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91809765 0.42952263 0.58601782 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70187732 0.43748172 0.51451344 0.75427319 0.09993033 0.35997631 0.66468369 0.10878383 0.65340739 0.50372917 0.18838561 0.33807005 0.39162825 0.15162444 0.66280832 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82505656 0.71913287 0.58747805 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87946778 0.97888083 0.59498687 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68865346 0.90762635 0.51943665 0.77168890 0.62445543 0.35992596 0.66420004 0.58728246 0.66397617 0.51565450 0.68387604 0.33436541 0.40513804 0.60826375 0.67340765 0.55052561 0.34949563 0.69772137 0.54083617 0.27702091 0.58527436 0.83604856 0.78532375 0.69983338 0.12003047 0.36867269 0.67271463 0.16054505 0.64980731 0.62488358 0.72048809 0.46549941 0.76474610 0.48933256 0.58370903 0.76557579 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 0.61138648 0.23001496 0.56248119 0.08085678 0.01587790 0.61890956 0.77087057 0.86062394 0.69656243 0.14730199 0.27192156 0.67393772 0.11211508 0.61545830 0.65846338 0.79856256 0.52751728 0.76632442 0.52751146 0.58370514 0.80388755 0.37239992 0.65435561 0.70697190 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94854266 0.87185861 14.27562659 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.32795588 3.39209075 12.57140015 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.08809204 5.79790460 14.37895062 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32002624 8.20429512 12.62238042 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88828107 1.21243078 14.47323555 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12376660 3.44581704 12.56077195 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92162136 6.42643458 15.32162330 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.13932019 8.33707288 12.78313039 9.38358976 3.78899532 15.25029187 5.25180709 2.19996509 15.28794718 5.78254609 4.92179844 16.83796208 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95249164 1.82503932 12.94022891 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.43688705 4.29084827 13.92800409 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88651088 3.95879556 12.04037782 2.56083273 0.70821201 8.35056882 1.46426045 0.71188280 14.93017769 0.09233874 1.43358855 7.87808077 8.74301141 2.25488768 15.42459686 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.63353279 6.70731295 13.13621387 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64571591 9.21049731 13.85726773 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77176819 8.45044161 12.17856177 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.99422885 5.27249584 15.90460917 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.61125288 1.96265689 13.03642672 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94623729 4.18540595 13.72903796 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83931721 4.26296187 12.05385623 7.34987933 0.97375311 8.43340980 6.47689057 1.06002445 15.30781924 4.90849823 1.83568967 7.92019695 3.81615099 1.47747706 15.52806122 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.03961514 7.00746081 13.76324776 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.56981548 9.53852805 13.93916199 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71045968 8.84420159 12.16919562 7.51958358 6.08489354 8.43223021 6.47217773 5.72266822 15.55542124 5.02470246 6.66390697 7.83340583 3.94779471 5.92711662 15.77637893 5.36449771 3.40559726 16.34599299 5.27008071 2.69938039 13.71162042 8.14672470 7.65244592 16.39547248 1.16961531 3.59246467 15.76014308 1.56440234 6.33193037 14.63957255 7.02066651 4.53597521 17.91622691 4.76821305 5.68784758 17.93566462 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 5.95754550 2.24133938 13.17762933 0.78789434 0.15471934 14.49961512 7.51160951 8.38619507 16.31884171 1.43535773 2.64969070 15.78879724 1.09248522 5.99722262 15.42626936 7.78144912 5.14029718 17.95320329 5.14024047 5.68780967 18.83322028 3.62878399 6.37625046 16.56271144 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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 1365 (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) : 0.4237894E+04 (-0.2386354E+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 = 46038.40685800 -Hartree energ DENC = -76144.37616678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08157593 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01918702 eigenvalues EBANDS = -1929.25871761 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.89427892 eV energy without entropy = 4237.91346594 energy(sigma->0) = 4237.90067459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4666810E+04 (-0.4569132E+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 = 46038.40685800 -Hartree energ DENC = -76144.37616678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08157593 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01497477 eigenvalues EBANDS = -6596.10267973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.91552141 eV energy without entropy = -428.93049618 energy(sigma->0) = -428.92051300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138886E+03 (-0.5116632E+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 = 46038.40685800 -Hartree energ DENC = -76144.37616678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08157593 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03310210 eigenvalues EBANDS = -7110.00944303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.80415738 eV energy without entropy = -942.83725948 energy(sigma->0) = -942.81519142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1224262E+02 (-0.1219696E+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 = 46038.40685800 -Hartree energ DENC = -76144.37616678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08157593 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03530319 eigenvalues EBANDS = -7122.25426514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.04677841 eV energy without entropy = -955.08208159 energy(sigma->0) = -955.05854613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4010529E+00 (-0.4005205E+00) number of electron 560.0000266 magnetization augmentation part 51.8989156 magnetization Broyden mixing: rms(total) = 0.81203E+01 rms(broyden)= 0.81147E+01 rms(prec ) = 0.84324E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -76144.37616678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08157593 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03451302 eigenvalues EBANDS = -7122.65452793 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.44783135 eV energy without entropy = -955.48234438 energy(sigma->0) = -955.45933570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081024E+03 (-0.4706780E+02) number of electron 560.0000230 magnetization augmentation part 42.2601142 magnetization Broyden mixing: rms(total) = 0.37588E+01 rms(broyden)= 0.37565E+01 rms(prec ) = 0.37919E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 1.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -77462.16851952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.93308266 PAW double counting = 45874.83505351 -45478.20623680 entropy T*S EENTRO = 0.03704358 eigenvalues EBANDS = -5756.89987196 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.34541955 eV energy without entropy = -847.38246312 energy(sigma->0) = -847.35776741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4953302E+00 (-0.1452551E+01) number of electron 560.0000230 magnetization augmentation part 41.5702458 magnetization Broyden mixing: rms(total) = 0.14606E+01 rms(broyden)= 0.14603E+01 rms(prec ) = 0.14904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.2766 1.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -77680.33675193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.07676153 PAW double counting = 65484.93715639 -65087.99915719 entropy T*S EENTRO = 0.07577474 eigenvalues EBANDS = -5549.72790186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85008932 eV energy without entropy = -846.92586406 energy(sigma->0) = -846.87534757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.2869567E+00 (-0.1021069E+00) number of electron 560.0000231 magnetization augmentation part 41.7890429 magnetization Broyden mixing: rms(total) = 0.62082E+00 rms(broyden)= 0.62068E+00 rms(prec ) = 0.64109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 1.0604 1.0604 2.3013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -77790.36368332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.00100315 PAW double counting = 75419.42714936 -75022.53045911 entropy T*S EENTRO = 0.06359865 eigenvalues EBANDS = -5443.28477032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56313260 eV energy without entropy = -846.62673125 energy(sigma->0) = -846.58433215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) : 0.1283485E+00 (-0.7757695E-01) number of electron 560.0000231 magnetization augmentation part 41.7300043 magnetization Broyden mixing: rms(total) = 0.17582E+00 rms(broyden)= 0.17547E+00 rms(prec ) = 0.19591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.5252 1.0994 1.0994 0.6541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -77906.67687057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06464673 PAW double counting = 82312.75935448 -81916.37700942 entropy T*S EENTRO = 0.06436674 eigenvalues EBANDS = -5331.39330101 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43478406 eV energy without entropy = -846.49915080 energy(sigma->0) = -846.45623964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.1879753E-01 (-0.1475492E-01) number of electron 560.0000231 magnetization augmentation part 41.6998438 magnetization Broyden mixing: rms(total) = 0.11177E+00 rms(broyden)= 0.11104E+00 rms(prec ) = 0.12976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 2.5161 1.3201 1.0369 0.9476 0.5127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -77944.66279700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28668750 PAW double counting = 83304.86154233 -82908.54343863 entropy T*S EENTRO = 0.09563364 eigenvalues EBANDS = -5294.57764336 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41598653 eV energy without entropy = -846.51162017 energy(sigma->0) = -846.44786441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.2513808E-01 (-0.7315279E-02) number of electron 560.0000229 magnetization augmentation part 41.6868729 magnetization Broyden mixing: rms(total) = 0.88817E-01 rms(broyden)= 0.88354E-01 rms(prec ) = 0.10216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1874 2.5245 1.5202 0.9789 0.8643 0.8643 0.3724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -77960.70359584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52244182 PAW double counting = 82946.16273418 -82549.78941329 entropy T*S EENTRO = 0.09789525 eigenvalues EBANDS = -5278.80493956 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39084845 eV energy without entropy = -846.48874370 energy(sigma->0) = -846.42348020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.7825815E-02 (-0.5066999E-02) number of electron 560.0000231 magnetization augmentation part 41.6789045 magnetization Broyden mixing: rms(total) = 0.58509E-01 rms(broyden)= 0.58269E-01 rms(prec ) = 0.70805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 2.5603 1.6626 1.0063 0.9614 0.9614 0.4880 0.3628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -77971.52933492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65812507 PAW double counting = 82740.49946842 -82344.07393659 entropy T*S EENTRO = 0.10502223 eigenvalues EBANDS = -5268.16639584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38302263 eV energy without entropy = -846.48804486 energy(sigma->0) = -846.41803004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.5917265E-02 (-0.3514345E-02) number of electron 560.0000229 magnetization augmentation part 41.6813505 magnetization Broyden mixing: rms(total) = 0.36929E-01 rms(broyden)= 0.36641E-01 rms(prec ) = 0.46808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 2.5863 2.0499 1.1444 1.1444 1.0119 0.7395 0.3605 0.3605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -77983.46238213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73266587 PAW double counting = 82610.93135255 -82214.45927582 entropy T*S EENTRO = 0.11357429 eigenvalues EBANDS = -5256.35706911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37710537 eV energy without entropy = -846.49067966 energy(sigma->0) = -846.41496346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4150199E-02 (-0.1161896E-02) number of electron 560.0000230 magnetization augmentation part 41.6862866 magnetization Broyden mixing: rms(total) = 0.31852E-01 rms(broyden)= 0.31701E-01 rms(prec ) = 0.41501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 2.5886 2.3188 1.1066 1.1066 1.0240 0.8370 0.8370 0.3524 0.3524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -77997.90757195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79291950 PAW double counting = 82411.58804803 -82015.05489721 entropy T*S EENTRO = 0.11854780 eigenvalues EBANDS = -5242.03403033 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37295517 eV energy without entropy = -846.49150297 energy(sigma->0) = -846.41247110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) :-0.1373731E-02 (-0.2413363E-02) number of electron 560.0000229 magnetization augmentation part 41.6838568 magnetization Broyden mixing: rms(total) = 0.59003E-01 rms(broyden)= 0.58662E-01 rms(prec ) = 0.68758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 2.6434 2.6434 1.0688 1.0688 1.0667 1.0667 0.6300 0.4584 0.3189 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78008.49173206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85213928 PAW double counting = 82341.58123435 -81945.03242859 entropy T*S EENTRO = 0.12850845 eigenvalues EBANDS = -5231.53607934 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37432890 eV energy without entropy = -846.50283735 energy(sigma->0) = -846.41716505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.2083498E-02 (-0.3095254E-02) number of electron 560.0000230 magnetization augmentation part 41.6839295 magnetization Broyden mixing: rms(total) = 0.43737E-01 rms(broyden)= 0.43204E-01 rms(prec ) = 0.52094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 2.7558 2.6118 1.3490 1.3490 1.0899 1.0899 0.7818 0.4939 0.4939 0.3049 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78015.07668518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88649724 PAW double counting = 82279.75438507 -81883.18901973 entropy T*S EENTRO = 0.12485440 eigenvalues EBANDS = -5224.99630620 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37224540 eV energy without entropy = -846.49709981 energy(sigma->0) = -846.41386354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.1771911E-02 (-0.1077633E-02) number of electron 560.0000229 magnetization augmentation part 41.6824682 magnetization Broyden mixing: rms(total) = 0.38000E-01 rms(broyden)= 0.37643E-01 rms(prec ) = 0.44236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 2.8153 2.4523 2.2599 1.0417 1.0417 1.0415 0.9206 0.6964 0.6964 0.4128 0.3269 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78024.45240113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92578990 PAW double counting = 82306.84308712 -81910.27660428 entropy T*S EENTRO = 0.13184713 eigenvalues EBANDS = -5215.66976504 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37401731 eV energy without entropy = -846.50586444 energy(sigma->0) = -846.41796636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1683750E-02 (-0.3751003E-03) number of electron 560.0000229 magnetization augmentation part 41.6839180 magnetization Broyden mixing: rms(total) = 0.83114E-02 rms(broyden)= 0.81042E-02 rms(prec ) = 0.11744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2091 3.4439 2.4507 2.4507 1.1129 1.1129 1.0384 1.0384 0.7465 0.7465 0.5707 0.4166 0.3244 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78031.72913358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93588842 PAW double counting = 82351.28102482 -81954.71202611 entropy T*S EENTRO = 0.13198614 eigenvalues EBANDS = -5208.40746974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37570106 eV energy without entropy = -846.50768720 energy(sigma->0) = -846.41969644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3361434E-02 (-0.2080951E-03) number of electron 560.0000230 magnetization augmentation part 41.6845597 magnetization Broyden mixing: rms(total) = 0.20854E-01 rms(broyden)= 0.20726E-01 rms(prec ) = 0.23969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 4.2611 2.5686 2.3894 1.2614 1.2614 1.0481 1.0481 0.7890 0.7890 0.7326 0.5329 0.4251 0.3235 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78038.55257943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95437890 PAW double counting = 82357.49690200 -81960.92415254 entropy T*S EENTRO = 0.13382237 eigenvalues EBANDS = -5201.61146278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37906250 eV energy without entropy = -846.51288486 energy(sigma->0) = -846.42366995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) :-0.1917094E-02 (-0.1058035E-03) number of electron 560.0000229 magnetization augmentation part 41.6828083 magnetization Broyden mixing: rms(total) = 0.52177E-02 rms(broyden)= 0.51158E-02 rms(prec ) = 0.62742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 4.8099 2.6058 2.3466 1.2843 1.2843 1.0206 0.9668 0.9668 0.7491 0.7491 0.6773 0.5836 0.4204 0.3238 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78042.82537578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96783539 PAW double counting = 82361.24678455 -81964.67585033 entropy T*S EENTRO = 0.13637817 eigenvalues EBANDS = -5197.35478058 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38097959 eV energy without entropy = -846.51735776 energy(sigma->0) = -846.42643898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1123346E-02 (-0.2384416E-04) number of electron 560.0000229 magnetization augmentation part 41.6829425 magnetization Broyden mixing: rms(total) = 0.10504E-01 rms(broyden)= 0.10490E-01 rms(prec ) = 0.12176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 5.1329 2.6660 2.2909 1.7434 1.0809 1.0809 1.0793 1.0793 0.8648 0.8648 0.6363 0.6363 0.4959 0.4271 0.3235 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78044.29455849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96888078 PAW double counting = 82365.60327845 -81969.03214013 entropy T*S EENTRO = 0.13622570 eigenvalues EBANDS = -5195.88781824 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38210294 eV energy without entropy = -846.51832863 energy(sigma->0) = -846.42751150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.8130779E-03 (-0.1428611E-04) number of electron 560.0000229 magnetization augmentation part 41.6827671 magnetization Broyden mixing: rms(total) = 0.73171E-02 rms(broyden)= 0.73128E-02 rms(prec ) = 0.85373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 5.3301 2.9889 2.4470 1.5500 1.3819 1.3819 1.0780 1.0780 0.8869 0.8869 0.6913 0.6913 0.5535 0.5535 0.4239 0.3236 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78045.70150477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97108157 PAW double counting = 82369.80499658 -81973.23446331 entropy T*S EENTRO = 0.13681223 eigenvalues EBANDS = -5194.48386731 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38291601 eV energy without entropy = -846.51972824 energy(sigma->0) = -846.42852009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.6201511E-03 (-0.1520991E-04) number of electron 560.0000229 magnetization augmentation part 41.6826927 magnetization Broyden mixing: rms(total) = 0.22121E-02 rms(broyden)= 0.20929E-02 rms(prec ) = 0.25491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 6.5852 2.9725 2.5412 1.9396 1.3397 1.3397 1.0267 1.0267 0.8936 0.8936 0.7853 0.7853 0.7474 0.6043 0.5081 0.4245 0.3236 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78046.40326291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96930793 PAW double counting = 82375.62169103 -81979.05279686 entropy T*S EENTRO = 0.13759018 eigenvalues EBANDS = -5193.78009454 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38353617 eV energy without entropy = -846.52112635 energy(sigma->0) = -846.42939956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.3391003E-03 (-0.3199149E-05) number of electron 560.0000229 magnetization augmentation part 41.6827161 magnetization Broyden mixing: rms(total) = 0.12707E-02 rms(broyden)= 0.12674E-02 rms(prec ) = 0.15303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 7.2634 3.0428 2.5690 1.9835 1.9835 0.9695 0.9695 1.0430 1.0430 1.1570 1.0592 0.8296 0.6658 0.6658 0.5642 0.5141 0.4241 0.3236 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78046.96281572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97023148 PAW double counting = 82375.81698964 -81979.24797779 entropy T*S EENTRO = 0.13778507 eigenvalues EBANDS = -5193.22211694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38387527 eV energy without entropy = -846.52166033 energy(sigma->0) = -846.42980362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.1681950E-03 (-0.6277040E-05) number of electron 560.0000229 magnetization augmentation part 41.6825524 magnetization Broyden mixing: rms(total) = 0.26703E-02 rms(broyden)= 0.26568E-02 rms(prec ) = 0.30974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 7.4318 3.1882 2.5338 2.0694 2.0694 1.2890 1.0043 1.0043 1.0311 1.0311 0.8531 0.7546 0.7546 0.6866 0.6866 0.5346 0.5254 0.4240 0.3236 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78047.29182865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97140975 PAW double counting = 82374.44373246 -81977.87478380 entropy T*S EENTRO = 0.13828742 eigenvalues EBANDS = -5192.89488965 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38404346 eV energy without entropy = -846.52233089 energy(sigma->0) = -846.43013927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.5970430E-04 (-0.8846250E-06) number of electron 560.0000229 magnetization augmentation part 41.6826013 magnetization Broyden mixing: rms(total) = 0.13886E-02 rms(broyden)= 0.13869E-02 rms(prec ) = 0.16054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 8.0469 3.4141 2.6249 2.4137 2.4137 1.2076 1.2076 0.9674 0.9674 1.1144 1.1144 0.9331 0.9331 0.8063 0.6632 0.6632 0.5593 0.5154 0.4241 0.3236 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78047.25976664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97070228 PAW double counting = 82372.92962894 -81976.36048978 entropy T*S EENTRO = 0.13825948 eigenvalues EBANDS = -5192.92646644 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38410317 eV energy without entropy = -846.52236264 energy(sigma->0) = -846.43018966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4394250E-04 (-0.5629094E-06) number of electron 560.0000229 magnetization augmentation part 41.6826247 magnetization Broyden mixing: rms(total) = 0.14480E-02 rms(broyden)= 0.14478E-02 rms(prec ) = 0.16916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5366 8.2952 4.2189 2.7734 2.3913 2.3913 1.3393 1.3393 1.0336 1.0336 1.0759 1.0759 0.8807 0.8807 0.8222 0.8222 0.6732 0.6732 0.5525 0.5179 0.4240 0.3236 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78047.31039280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97072934 PAW double counting = 82372.78298244 -81976.21368539 entropy T*S EENTRO = 0.13836357 eigenvalues EBANDS = -5192.87617327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38414711 eV energy without entropy = -846.52251068 energy(sigma->0) = -846.43026830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9400384E-05 (-0.6441188E-06) number of electron 560.0000229 magnetization augmentation part 41.6826247 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.40685800 -Hartree energ DENC = -78047.27746908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97041943 PAW double counting = 82372.07034784 -81975.50078460 entropy T*S EENTRO = 0.13836469 eigenvalues EBANDS = -5192.90906378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38415651 eV energy without entropy = -846.52252120 energy(sigma->0) = -846.43027807 -------------------------------------------------------------------------------------------------------- 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 -90.0796 2 -90.0990 3 -90.1384 4 -89.9027 5 -89.9189 6 -90.0898 7 -90.2369 8 -90.0233 9 -90.0476 10 -89.8055 11 -89.9027 12 -90.2151 13 -90.0875 14 -90.0754 15 -90.2126 16 -90.0591 17 -90.9764 18 -89.9062 19 -90.1676 20 -90.0578 21 -90.2490 22 -89.9972 23 -89.9798 24 -90.5266 25 -89.9076 26 -90.3388 27 -90.0695 28 -91.0957 29 -90.6359 30 -90.4422 31 -90.3940 32 -75.4568 33 -76.0798 34 -75.9721 35 -76.0060 36 -76.4504 37 -75.9194 38 -75.9639 39 -75.6091 40 -75.9703 41 -76.0894 42 -75.9912 43 -75.6911 44 -75.9615 45 -76.2449 46 -75.9341 47 -76.5220 48 -75.4385 49 -75.8995 50 -75.9241 51 -75.9254 52 -76.4378 53 -76.0481 54 -75.9841 55 -76.1354 56 -75.9773 57 -76.1010 58 -75.9872 59 -76.1830 60 -75.9186 61 -75.8887 62 -76.3938 63 -75.4457 64 -76.2659 65 -75.9337 66 -76.7102 67 -76.4821 68 -76.1896 69 -75.9306 70 -76.3873 71 -75.9898 72 -76.1749 73 -75.9832 74 -76.3059 75 -76.0051 76 -76.5272 77 -76.0544 78 -76.1981 79 -75.4427 80 -75.8569 81 -75.9125 82 -76.3934 83 -76.4881 84 -75.9826 85 -75.9640 86 -76.6877 87 -75.9998 88 -76.3066 89 -75.9958 90 -76.2488 91 -75.9306 92 -75.9851 93 -75.9451 94 -76.2244 95 -76.2671 96 -76.2571 97 -76.1634 98 -76.2010 99 -75.8059 100 -75.7220 101 -76.1387 102 -38.9362 103 -40.6808 104 -38.9495 105 -40.6615 106 -38.9183 107 -40.7058 108 -38.9362 109 -40.7142 110 -40.2326 111 -40.2431 112 -40.4420 113 -40.0792 114 -39.9367 115 -40.0072 116 -40.3139 117 -40.3750 E-fermi : -2.2875 XC(G=0): -6.1286 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.2011 2.00000 2 -21.6789 2.00000 3 -21.6405 2.00000 4 -21.5362 2.00000 5 -21.4999 2.00000 6 -21.3969 2.00000 7 -21.3671 2.00000 8 -21.3286 2.00000 9 -21.2982 2.00000 10 -21.2797 2.00000 11 -21.2573 2.00000 12 -21.2384 2.00000 13 -21.2174 2.00000 14 -21.1176 2.00000 15 -21.0902 2.00000 16 -20.9664 2.00000 17 -20.9294 2.00000 18 -20.9028 2.00000 19 -20.8684 2.00000 20 -20.8006 2.00000 21 -20.7551 2.00000 22 -20.7483 2.00000 23 -20.7310 2.00000 24 -20.6903 2.00000 25 -20.6164 2.00000 26 -20.5268 2.00000 27 -20.4517 2.00000 28 -20.4208 2.00000 29 -20.3493 2.00000 30 -20.3191 2.00000 31 -20.2908 2.00000 32 -20.2887 2.00000 33 -20.2602 2.00000 34 -20.2062 2.00000 35 -20.1932 2.00000 36 -20.1228 2.00000 37 -20.0997 2.00000 38 -20.0970 2.00000 39 -20.0631 2.00000 40 -20.0372 2.00000 41 -20.0239 2.00000 42 -19.9575 2.00000 43 -19.9435 2.00000 44 -19.8912 2.00000 45 -19.8865 2.00000 46 -19.8453 2.00000 47 -19.8220 2.00000 48 -19.7883 2.00000 49 -19.7496 2.00000 50 -19.7333 2.00000 51 -19.7164 2.00000 52 -19.7123 2.00000 53 -19.6907 2.00000 54 -19.6742 2.00000 55 -19.6696 2.00000 56 -19.6516 2.00000 57 -19.6478 2.00000 58 -19.6397 2.00000 59 -19.6203 2.00000 60 -19.6192 2.00000 61 -19.6137 2.00000 62 -19.6020 2.00000 63 -19.5983 2.00000 64 -19.5826 2.00000 65 -19.5678 2.00000 66 -19.5564 2.00000 67 -19.5467 2.00000 68 -19.5324 2.00000 69 -19.5276 2.00000 70 -19.4058 2.00000 71 -11.5223 2.00000 72 -11.1062 2.00000 73 -11.0214 2.00000 74 -10.7944 2.00000 75 -10.7485 2.00000 76 -10.7144 2.00000 77 -10.7039 2.00000 78 -10.6634 2.00000 79 -10.6103 2.00000 80 -10.5695 2.00000 81 -10.3371 2.00000 82 -9.9527 2.00000 83 -9.9480 2.00000 84 -9.9326 2.00000 85 -9.7881 2.00000 86 -9.7639 2.00000 87 -9.7491 2.00000 88 -9.7295 2.00000 89 -9.6674 2.00000 90 -9.5976 2.00000 91 -9.5414 2.00000 92 -9.3132 2.00000 93 -9.0453 2.00000 94 -8.8861 2.00000 95 -8.8708 2.00000 96 -8.7861 2.00000 97 -8.7758 2.00000 98 -8.7341 2.00000 99 -8.7027 2.00000 100 -8.6215 2.00000 101 -8.5491 2.00000 102 -8.4974 2.00000 103 -8.4554 2.00000 104 -8.3224 2.00000 105 -8.2879 2.00000 106 -8.2535 2.00000 107 -8.1964 2.00000 108 -8.1183 2.00000 109 -8.0088 2.00000 110 -7.9987 2.00000 111 -7.9910 2.00000 112 -7.9691 2.00000 113 -7.8990 2.00000 114 -7.8777 2.00000 115 -7.8606 2.00000 116 -7.8137 2.00000 117 -7.8011 2.00000 118 -7.7851 2.00000 119 -7.7448 2.00000 120 -7.7049 2.00000 121 -7.6807 2.00000 122 -7.6523 2.00000 123 -7.6356 2.00000 124 -7.5921 2.00000 125 -7.5830 2.00000 126 -7.5263 2.00000 127 -7.5084 2.00000 128 -7.4779 2.00000 129 -7.4634 2.00000 130 -7.4525 2.00000 131 -7.4359 2.00000 132 -7.3832 2.00000 133 -7.3420 2.00000 134 -7.3200 2.00000 135 -7.3120 2.00000 136 -7.2384 2.00000 137 -7.1945 2.00000 138 -7.1654 2.00000 139 -7.0174 2.00000 140 -6.9472 2.00000 141 -6.7413 2.00000 142 -6.3546 2.00000 143 -6.0555 2.00000 144 -5.8507 2.00000 145 -5.7203 2.00000 146 -5.7079 2.00000 147 -5.6425 2.00000 148 -5.5811 2.00000 149 -5.5180 2.00000 150 -5.4731 2.00000 151 -5.4327 2.00000 152 -5.3970 2.00000 153 -5.3669 2.00000 154 -5.3386 2.00000 155 -5.3157 2.00000 156 -5.2889 2.00000 157 -5.2821 2.00000 158 -5.2540 2.00000 159 -5.2405 2.00000 160 -5.2245 2.00000 161 -5.2055 2.00000 162 -5.1875 2.00000 163 -5.1349 2.00000 164 -5.1188 2.00000 165 -5.1064 2.00000 166 -5.0901 2.00000 167 -5.0868 2.00000 168 -5.0034 2.00000 169 -4.9843 2.00000 170 -4.9444 2.00000 171 -4.9184 2.00000 172 -4.8934 2.00000 173 -4.8747 2.00000 174 -4.8375 2.00000 175 -4.8135 2.00000 176 -4.8094 2.00000 177 -4.7813 2.00000 178 -4.7444 2.00000 179 -4.6964 2.00000 180 -4.6931 2.00000 181 -4.6611 2.00000 182 -4.6370 2.00000 183 -4.6349 2.00000 184 -4.6123 2.00000 185 -4.5734 2.00000 186 -4.5671 2.00000 187 -4.5495 2.00000 188 -4.5272 2.00000 189 -4.5235 2.00000 190 -4.5022 2.00000 191 -4.4921 2.00000 192 -4.4407 2.00000 193 -4.4185 2.00000 194 -4.4040 2.00000 195 -4.3853 2.00000 196 -4.3818 2.00000 197 -4.3451 2.00000 198 -4.3346 2.00000 199 -4.3112 2.00000 200 -4.2640 2.00000 201 -4.2351 2.00000 202 -4.2120 2.00000 203 -4.1848 2.00000 204 -4.1522 2.00000 205 -4.1306 2.00000 206 -4.1267 2.00000 207 -4.0987 2.00000 208 -4.0761 2.00000 209 -4.0717 2.00000 210 -4.0513 2.00000 211 -4.0317 2.00000 212 -4.0143 2.00000 213 -3.9758 2.00000 214 -3.9537 2.00000 215 -3.9005 2.00000 216 -3.8658 2.00000 217 -3.8585 2.00000 218 -3.7982 2.00000 219 -3.7922 2.00000 220 -3.7703 2.00000 221 -3.7584 2.00000 222 -3.7556 2.00000 223 -3.7374 2.00000 224 -3.6910 2.00000 225 -3.6658 2.00000 226 -3.6360 2.00000 227 -3.6140 2.00000 228 -3.6049 2.00000 229 -3.5909 2.00000 230 -3.5719 2.00000 231 -3.5478 2.00000 232 -3.5373 2.00000 233 -3.5245 2.00000 234 -3.5228 2.00000 235 -3.4666 2.00000 236 -3.4398 2.00000 237 -3.4070 2.00000 238 -3.3956 2.00000 239 -3.3807 2.00000 240 -3.3513 2.00000 241 -3.3482 2.00000 242 -3.3256 2.00000 243 -3.2833 2.00000 244 -3.2688 2.00000 245 -3.2554 2.00000 246 -3.2252 2.00000 247 -3.1874 2.00000 248 -3.1692 2.00000 249 -3.1447 2.00000 250 -3.1378 2.00000 251 -3.1158 2.00000 252 -3.1063 2.00000 253 -3.0797 2.00000 254 -3.0653 2.00000 255 -3.0472 2.00000 256 -2.9998 2.00001 257 -2.9804 2.00001 258 -2.9470 2.00003 259 -2.9425 2.00004 260 -2.9363 2.00004 261 -2.9250 2.00006 262 -2.9012 2.00013 263 -2.8678 2.00032 264 -2.8634 2.00036 265 -2.8417 2.00064 266 -2.8314 2.00082 267 -2.7702 2.00339 268 -2.7333 2.00713 269 -2.7187 2.00936 270 -2.6541 2.02642 271 -2.6448 2.02994 272 -2.6020 2.04872 273 -2.5535 2.06799 274 -2.5305 2.07089 275 -2.5097 2.06626 276 -2.4801 2.04161 277 -2.4397 1.95876 278 -2.4347 1.94352 279 -2.3956 1.78302 280 -2.3778 1.68423 281 2.6598 -0.00000 282 3.1284 0.00000 283 3.6569 0.00000 284 4.0375 0.00000 285 4.3853 0.00000 286 4.4093 0.00000 287 4.4869 0.00000 288 4.5721 0.00000 289 4.6432 0.00000 290 4.8368 0.00000 291 4.9452 0.00000 292 5.0232 0.00000 293 5.1184 0.00000 294 5.3017 0.00000 295 5.3108 0.00000 296 5.3860 0.00000 297 5.4178 0.00000 298 5.4499 0.00000 299 5.5383 0.00000 300 5.5528 0.00000 301 5.5896 0.00000 302 5.6983 0.00000 303 5.7757 0.00000 304 5.8460 0.00000 305 5.8652 0.00000 306 5.9447 0.00000 307 6.0260 0.00000 308 6.0914 0.00000 309 6.1561 0.00000 310 6.2165 0.00000 311 6.2439 0.00000 312 6.2932 0.00000 313 6.3523 0.00000 314 6.3532 0.00000 315 6.4151 0.00000 316 6.4630 0.00000 317 6.4751 0.00000 318 6.5053 0.00000 319 6.5564 0.00000 320 6.5724 0.00000 321 6.6092 0.00000 322 6.6134 0.00000 323 6.6526 0.00000 324 6.6893 0.00000 325 6.7083 0.00000 326 6.7585 0.00000 327 6.8043 0.00000 328 6.8067 0.00000 329 6.8735 0.00000 330 6.8917 0.00000 331 6.9311 0.00000 332 6.9410 0.00000 333 6.9474 0.00000 334 7.0101 0.00000 335 7.0438 0.00000 336 7.0606 0.00000 337 7.1035 0.00000 338 7.1158 0.00000 339 7.1713 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1808 2.00000 2 -21.7449 2.00000 3 -21.5778 2.00000 4 -21.5175 2.00000 5 -21.4722 2.00000 6 -21.4436 2.00000 7 -21.3981 2.00000 8 -21.3377 2.00000 9 -21.2845 2.00000 10 -21.2448 2.00000 11 -21.2390 2.00000 12 -21.2144 2.00000 13 -21.1690 2.00000 14 -21.1397 2.00000 15 -21.1259 2.00000 16 -21.1045 2.00000 17 -21.0483 2.00000 18 -21.0135 2.00000 19 -20.8263 2.00000 20 -20.7536 2.00000 21 -20.7258 2.00000 22 -20.7205 2.00000 23 -20.6775 2.00000 24 -20.6259 2.00000 25 -20.5023 2.00000 26 -20.4700 2.00000 27 -20.4656 2.00000 28 -20.4398 2.00000 29 -20.4106 2.00000 30 -20.3749 2.00000 31 -20.2853 2.00000 32 -20.2639 2.00000 33 -20.2377 2.00000 34 -20.1685 2.00000 35 -20.1572 2.00000 36 -20.1360 2.00000 37 -20.1337 2.00000 38 -20.0827 2.00000 39 -20.0522 2.00000 40 -20.0354 2.00000 41 -19.9822 2.00000 42 -19.9566 2.00000 43 -19.9246 2.00000 44 -19.8883 2.00000 45 -19.8729 2.00000 46 -19.8489 2.00000 47 -19.8334 2.00000 48 -19.7797 2.00000 49 -19.7687 2.00000 50 -19.7504 2.00000 51 -19.7307 2.00000 52 -19.7074 2.00000 53 -19.6955 2.00000 54 -19.6882 2.00000 55 -19.6829 2.00000 56 -19.6681 2.00000 57 -19.6485 2.00000 58 -19.6409 2.00000 59 -19.6306 2.00000 60 -19.6252 2.00000 61 -19.6198 2.00000 62 -19.6122 2.00000 63 -19.6078 2.00000 64 -19.5947 2.00000 65 -19.5772 2.00000 66 -19.5604 2.00000 67 -19.5513 2.00000 68 -19.5312 2.00000 69 -19.5279 2.00000 70 -19.4033 2.00000 71 -11.2948 2.00000 72 -11.2039 2.00000 73 -11.0155 2.00000 74 -10.9206 2.00000 75 -10.8580 2.00000 76 -10.7293 2.00000 77 -10.5047 2.00000 78 -10.4855 2.00000 79 -10.4534 2.00000 80 -10.4318 2.00000 81 -10.3777 2.00000 82 -10.3578 2.00000 83 -10.3186 2.00000 84 -10.1801 2.00000 85 -9.9055 2.00000 86 -9.8229 2.00000 87 -9.7848 2.00000 88 -9.6755 2.00000 89 -9.4215 2.00000 90 -9.1423 2.00000 91 -9.1120 2.00000 92 -9.0715 2.00000 93 -9.0663 2.00000 94 -9.0525 2.00000 95 -8.9841 2.00000 96 -8.9080 2.00000 97 -8.8778 2.00000 98 -8.8204 2.00000 99 -8.7645 2.00000 100 -8.7157 2.00000 101 -8.6787 2.00000 102 -8.5230 2.00000 103 -8.3774 2.00000 104 -8.3480 2.00000 105 -8.2805 2.00000 106 -8.1954 2.00000 107 -8.1619 2.00000 108 -8.0970 2.00000 109 -8.0334 2.00000 110 -8.0089 2.00000 111 -7.9949 2.00000 112 -7.9857 2.00000 113 -7.9304 2.00000 114 -7.8485 2.00000 115 -7.8245 2.00000 116 -7.8079 2.00000 117 -7.7976 2.00000 118 -7.7556 2.00000 119 -7.7339 2.00000 120 -7.6954 2.00000 121 -7.6832 2.00000 122 -7.6379 2.00000 123 -7.5866 2.00000 124 -7.5738 2.00000 125 -7.5425 2.00000 126 -7.5388 2.00000 127 -7.5057 2.00000 128 -7.4860 2.00000 129 -7.4737 2.00000 130 -7.4433 2.00000 131 -7.4053 2.00000 132 -7.3905 2.00000 133 -7.3587 2.00000 134 -7.3447 2.00000 135 -7.3204 2.00000 136 -7.2842 2.00000 137 -7.2565 2.00000 138 -7.2258 2.00000 139 -7.0032 2.00000 140 -6.9162 2.00000 141 -6.7286 2.00000 142 -6.4011 2.00000 143 -5.9848 2.00000 144 -5.8753 2.00000 145 -5.7470 2.00000 146 -5.6936 2.00000 147 -5.6748 2.00000 148 -5.5818 2.00000 149 -5.5552 2.00000 150 -5.4808 2.00000 151 -5.4386 2.00000 152 -5.4017 2.00000 153 -5.3765 2.00000 154 -5.3482 2.00000 155 -5.3117 2.00000 156 -5.2815 2.00000 157 -5.2475 2.00000 158 -5.2099 2.00000 159 -5.1932 2.00000 160 -5.1645 2.00000 161 -5.1584 2.00000 162 -5.1402 2.00000 163 -5.1204 2.00000 164 -5.1003 2.00000 165 -5.0604 2.00000 166 -5.0547 2.00000 167 -5.0320 2.00000 168 -5.0181 2.00000 169 -5.0011 2.00000 170 -4.9621 2.00000 171 -4.9496 2.00000 172 -4.9190 2.00000 173 -4.9155 2.00000 174 -4.8895 2.00000 175 -4.8736 2.00000 176 -4.8535 2.00000 177 -4.8300 2.00000 178 -4.7809 2.00000 179 -4.7480 2.00000 180 -4.7193 2.00000 181 -4.6876 2.00000 182 -4.6524 2.00000 183 -4.6175 2.00000 184 -4.5953 2.00000 185 -4.5752 2.00000 186 -4.5459 2.00000 187 -4.5392 2.00000 188 -4.5307 2.00000 189 -4.5054 2.00000 190 -4.4712 2.00000 191 -4.4537 2.00000 192 -4.4326 2.00000 193 -4.4264 2.00000 194 -4.4116 2.00000 195 -4.3861 2.00000 196 -4.3522 2.00000 197 -4.3184 2.00000 198 -4.2742 2.00000 199 -4.2656 2.00000 200 -4.2530 2.00000 201 -4.2489 2.00000 202 -4.1953 2.00000 203 -4.1672 2.00000 204 -4.1215 2.00000 205 -4.1100 2.00000 206 -4.1003 2.00000 207 -4.0876 2.00000 208 -4.0455 2.00000 209 -4.0390 2.00000 210 -4.0338 2.00000 211 -3.9889 2.00000 212 -3.9736 2.00000 213 -3.9604 2.00000 214 -3.9458 2.00000 215 -3.9367 2.00000 216 -3.9153 2.00000 217 -3.8943 2.00000 218 -3.8295 2.00000 219 -3.8195 2.00000 220 -3.7843 2.00000 221 -3.7773 2.00000 222 -3.7580 2.00000 223 -3.7569 2.00000 224 -3.7253 2.00000 225 -3.7177 2.00000 226 -3.6993 2.00000 227 -3.6612 2.00000 228 -3.6225 2.00000 229 -3.6141 2.00000 230 -3.6023 2.00000 231 -3.5875 2.00000 232 -3.5525 2.00000 233 -3.5385 2.00000 234 -3.4949 2.00000 235 -3.4754 2.00000 236 -3.4516 2.00000 237 -3.4369 2.00000 238 -3.4086 2.00000 239 -3.3836 2.00000 240 -3.3773 2.00000 241 -3.3565 2.00000 242 -3.2667 2.00000 243 -3.2548 2.00000 244 -3.2487 2.00000 245 -3.2243 2.00000 246 -3.2032 2.00000 247 -3.1974 2.00000 248 -3.1627 2.00000 249 -3.1485 2.00000 250 -3.1283 2.00000 251 -3.1057 2.00000 252 -3.0699 2.00000 253 -3.0574 2.00000 254 -3.0352 2.00000 255 -3.0136 2.00000 256 -3.0001 2.00001 257 -2.9851 2.00001 258 -2.9562 2.00002 259 -2.9451 2.00003 260 -2.9203 2.00007 261 -2.9100 2.00010 262 -2.8977 2.00014 263 -2.8570 2.00043 264 -2.8443 2.00059 265 -2.8195 2.00110 266 -2.8019 2.00167 267 -2.7954 2.00194 268 -2.7228 2.00868 269 -2.7023 2.01250 270 -2.6950 2.01415 271 -2.6470 2.02908 272 -2.5989 2.05011 273 -2.5874 2.05539 274 -2.5582 2.06668 275 -2.5188 2.06932 276 -2.4771 2.03762 277 -2.4720 2.03018 278 -2.4293 1.92595 279 -2.4259 1.91382 280 -2.3997 1.80317 281 2.9341 -0.00000 282 3.5348 0.00000 283 3.6305 0.00000 284 3.7495 0.00000 285 4.0598 0.00000 286 4.2173 0.00000 287 4.4659 0.00000 288 4.6727 0.00000 289 4.7195 0.00000 290 4.7378 0.00000 291 4.8017 0.00000 292 4.8743 0.00000 293 5.0374 0.00000 294 5.1257 0.00000 295 5.1909 0.00000 296 5.3257 0.00000 297 5.4286 0.00000 298 5.5915 0.00000 299 5.6515 0.00000 300 5.6620 0.00000 301 5.7717 0.00000 302 5.7970 0.00000 303 5.8395 0.00000 304 5.8739 0.00000 305 5.9429 0.00000 306 5.9651 0.00000 307 6.0239 0.00000 308 6.0981 0.00000 309 6.1647 0.00000 310 6.2125 0.00000 311 6.2300 0.00000 312 6.2468 0.00000 313 6.2777 0.00000 314 6.3436 0.00000 315 6.3991 0.00000 316 6.4671 0.00000 317 6.5020 0.00000 318 6.5333 0.00000 319 6.5897 0.00000 320 6.6071 0.00000 321 6.6426 0.00000 322 6.6810 0.00000 323 6.7258 0.00000 324 6.7308 0.00000 325 6.7731 0.00000 326 6.8324 0.00000 327 6.8456 0.00000 328 6.8689 0.00000 329 6.8765 0.00000 330 6.9123 0.00000 331 6.9296 0.00000 332 6.9570 0.00000 333 6.9747 0.00000 334 6.9918 0.00000 335 7.0190 0.00000 336 7.0401 0.00000 337 7.0781 0.00000 338 7.1081 0.00000 339 7.1391 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1890 2.00000 2 -21.6742 2.00000 3 -21.5839 2.00000 4 -21.5390 2.00000 5 -21.5200 2.00000 6 -21.4509 2.00000 7 -21.4191 2.00000 8 -21.3454 2.00000 9 -21.2521 2.00000 10 -21.2166 2.00000 11 -21.2086 2.00000 12 -21.1978 2.00000 13 -21.1818 2.00000 14 -21.1737 2.00000 15 -21.1200 2.00000 16 -21.1089 2.00000 17 -21.0907 2.00000 18 -20.9399 2.00000 19 -20.8501 2.00000 20 -20.8138 2.00000 21 -20.7595 2.00000 22 -20.7442 2.00000 23 -20.6463 2.00000 24 -20.5494 2.00000 25 -20.5248 2.00000 26 -20.4812 2.00000 27 -20.4646 2.00000 28 -20.4076 2.00000 29 -20.3993 2.00000 30 -20.3835 2.00000 31 -20.3004 2.00000 32 -20.2770 2.00000 33 -20.2108 2.00000 34 -20.1859 2.00000 35 -20.1785 2.00000 36 -20.1760 2.00000 37 -20.1450 2.00000 38 -20.0864 2.00000 39 -20.0231 2.00000 40 -20.0136 2.00000 41 -19.9727 2.00000 42 -19.9463 2.00000 43 -19.9086 2.00000 44 -19.8821 2.00000 45 -19.8642 2.00000 46 -19.8405 2.00000 47 -19.8093 2.00000 48 -19.7887 2.00000 49 -19.7486 2.00000 50 -19.7321 2.00000 51 -19.7267 2.00000 52 -19.7125 2.00000 53 -19.6970 2.00000 54 -19.6869 2.00000 55 -19.6804 2.00000 56 -19.6635 2.00000 57 -19.6492 2.00000 58 -19.6447 2.00000 59 -19.6387 2.00000 60 -19.6279 2.00000 61 -19.6040 2.00000 62 -19.6016 2.00000 63 -19.5954 2.00000 64 -19.5904 2.00000 65 -19.5865 2.00000 66 -19.5862 2.00000 67 -19.5763 2.00000 68 -19.5739 2.00000 69 -19.5477 2.00000 70 -19.3968 2.00000 71 -11.3294 2.00000 72 -11.2511 2.00000 73 -11.0457 2.00000 74 -10.9100 2.00000 75 -10.7401 2.00000 76 -10.6828 2.00000 77 -10.5594 2.00000 78 -10.4684 2.00000 79 -10.4320 2.00000 80 -10.3803 2.00000 81 -10.3502 2.00000 82 -10.3436 2.00000 83 -10.3248 2.00000 84 -10.2929 2.00000 85 -9.8951 2.00000 86 -9.8776 2.00000 87 -9.7784 2.00000 88 -9.6952 2.00000 89 -9.3203 2.00000 90 -9.1445 2.00000 91 -9.1291 2.00000 92 -9.0837 2.00000 93 -9.0705 2.00000 94 -9.0243 2.00000 95 -8.9667 2.00000 96 -8.9524 2.00000 97 -8.9044 2.00000 98 -8.7710 2.00000 99 -8.7255 2.00000 100 -8.5877 2.00000 101 -8.4931 2.00000 102 -8.4453 2.00000 103 -8.3992 2.00000 104 -8.3740 2.00000 105 -8.3538 2.00000 106 -8.2781 2.00000 107 -8.2652 2.00000 108 -8.2437 2.00000 109 -8.1987 2.00000 110 -8.0990 2.00000 111 -7.9921 2.00000 112 -7.9444 2.00000 113 -7.9224 2.00000 114 -7.8594 2.00000 115 -7.8454 2.00000 116 -7.8072 2.00000 117 -7.7719 2.00000 118 -7.7668 2.00000 119 -7.7091 2.00000 120 -7.6604 2.00000 121 -7.6446 2.00000 122 -7.6257 2.00000 123 -7.6010 2.00000 124 -7.5779 2.00000 125 -7.5550 2.00000 126 -7.5460 2.00000 127 -7.5208 2.00000 128 -7.5027 2.00000 129 -7.4970 2.00000 130 -7.4473 2.00000 131 -7.4161 2.00000 132 -7.3941 2.00000 133 -7.3812 2.00000 134 -7.3505 2.00000 135 -7.2916 2.00000 136 -7.2661 2.00000 137 -7.2411 2.00000 138 -7.1948 2.00000 139 -6.9862 2.00000 140 -6.9513 2.00000 141 -6.7467 2.00000 142 -6.3506 2.00000 143 -6.0042 2.00000 144 -5.8641 2.00000 145 -5.7152 2.00000 146 -5.6458 2.00000 147 -5.5080 2.00000 148 -5.4788 2.00000 149 -5.4755 2.00000 150 -5.4517 2.00000 151 -5.4215 2.00000 152 -5.4011 2.00000 153 -5.3826 2.00000 154 -5.3683 2.00000 155 -5.3515 2.00000 156 -5.3337 2.00000 157 -5.3067 2.00000 158 -5.2749 2.00000 159 -5.2719 2.00000 160 -5.2181 2.00000 161 -5.2098 2.00000 162 -5.1571 2.00000 163 -5.1415 2.00000 164 -5.0856 2.00000 165 -5.0492 2.00000 166 -5.0344 2.00000 167 -5.0076 2.00000 168 -4.9913 2.00000 169 -4.9592 2.00000 170 -4.9380 2.00000 171 -4.9281 2.00000 172 -4.9007 2.00000 173 -4.8843 2.00000 174 -4.8719 2.00000 175 -4.8639 2.00000 176 -4.7921 2.00000 177 -4.7638 2.00000 178 -4.7437 2.00000 179 -4.7321 2.00000 180 -4.7004 2.00000 181 -4.6888 2.00000 182 -4.6673 2.00000 183 -4.6542 2.00000 184 -4.6406 2.00000 185 -4.6165 2.00000 186 -4.6000 2.00000 187 -4.5900 2.00000 188 -4.5666 2.00000 189 -4.5406 2.00000 190 -4.5208 2.00000 191 -4.4812 2.00000 192 -4.4713 2.00000 193 -4.4324 2.00000 194 -4.4098 2.00000 195 -4.3963 2.00000 196 -4.3599 2.00000 197 -4.3276 2.00000 198 -4.3071 2.00000 199 -4.2973 2.00000 200 -4.2547 2.00000 201 -4.2162 2.00000 202 -4.1789 2.00000 203 -4.1471 2.00000 204 -4.1237 2.00000 205 -4.1100 2.00000 206 -4.0961 2.00000 207 -4.0566 2.00000 208 -4.0552 2.00000 209 -4.0372 2.00000 210 -4.0090 2.00000 211 -3.9916 2.00000 212 -3.9726 2.00000 213 -3.9509 2.00000 214 -3.9201 2.00000 215 -3.9085 2.00000 216 -3.8907 2.00000 217 -3.8632 2.00000 218 -3.8479 2.00000 219 -3.8289 2.00000 220 -3.8113 2.00000 221 -3.7864 2.00000 222 -3.7591 2.00000 223 -3.7508 2.00000 224 -3.7442 2.00000 225 -3.6996 2.00000 226 -3.6740 2.00000 227 -3.6588 2.00000 228 -3.6493 2.00000 229 -3.6149 2.00000 230 -3.5686 2.00000 231 -3.5469 2.00000 232 -3.5329 2.00000 233 -3.5201 2.00000 234 -3.5009 2.00000 235 -3.4718 2.00000 236 -3.4361 2.00000 237 -3.4309 2.00000 238 -3.3985 2.00000 239 -3.3785 2.00000 240 -3.3335 2.00000 241 -3.3157 2.00000 242 -3.2786 2.00000 243 -3.2558 2.00000 244 -3.2441 2.00000 245 -3.2269 2.00000 246 -3.1914 2.00000 247 -3.1870 2.00000 248 -3.1750 2.00000 249 -3.1443 2.00000 250 -3.1331 2.00000 251 -3.1209 2.00000 252 -3.1046 2.00000 253 -3.0927 2.00000 254 -3.0751 2.00000 255 -3.0398 2.00000 256 -3.0332 2.00000 257 -3.0075 2.00000 258 -2.9709 2.00002 259 -2.9558 2.00002 260 -2.9446 2.00003 261 -2.8975 2.00014 262 -2.8878 2.00019 263 -2.8607 2.00039 264 -2.8559 2.00044 265 -2.8330 2.00079 266 -2.8102 2.00137 267 -2.7831 2.00255 268 -2.7284 2.00783 269 -2.7215 2.00889 270 -2.6864 2.01628 271 -2.6494 2.02815 272 -2.5890 2.05465 273 -2.5803 2.05847 274 -2.5633 2.06505 275 -2.5108 2.06675 276 -2.4929 2.05540 277 -2.4465 1.97738 278 -2.4303 1.92932 279 -2.4112 1.85606 280 -2.4033 1.82035 281 3.1651 0.00000 282 3.3294 0.00000 283 3.6031 0.00000 284 3.6186 0.00000 285 4.0887 0.00000 286 4.2377 0.00000 287 4.3979 0.00000 288 4.6142 0.00000 289 4.6866 0.00000 290 4.7282 0.00000 291 4.8480 0.00000 292 4.9555 0.00000 293 5.0952 0.00000 294 5.1212 0.00000 295 5.2836 0.00000 296 5.3329 0.00000 297 5.4787 0.00000 298 5.5580 0.00000 299 5.6427 0.00000 300 5.6918 0.00000 301 5.7372 0.00000 302 5.7528 0.00000 303 5.8012 0.00000 304 5.8576 0.00000 305 5.9214 0.00000 306 5.9540 0.00000 307 6.0244 0.00000 308 6.0750 0.00000 309 6.1260 0.00000 310 6.1828 0.00000 311 6.2096 0.00000 312 6.2849 0.00000 313 6.3250 0.00000 314 6.4227 0.00000 315 6.4544 0.00000 316 6.4871 0.00000 317 6.5086 0.00000 318 6.5190 0.00000 319 6.5596 0.00000 320 6.5667 0.00000 321 6.6056 0.00000 322 6.6836 0.00000 323 6.6947 0.00000 324 6.7130 0.00000 325 6.7344 0.00000 326 6.7850 0.00000 327 6.8324 0.00000 328 6.8712 0.00000 329 6.8871 0.00000 330 6.9134 0.00000 331 6.9403 0.00000 332 6.9798 0.00000 333 7.0055 0.00000 334 7.0271 0.00000 335 7.0648 0.00000 336 7.0915 0.00000 337 7.1267 0.00000 338 7.1552 0.00000 339 7.1785 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1703 2.00000 2 -21.7036 2.00000 3 -21.5489 2.00000 4 -21.5329 2.00000 5 -21.4687 2.00000 6 -21.4267 2.00000 7 -21.3932 2.00000 8 -21.3767 2.00000 9 -21.3547 2.00000 10 -21.3394 2.00000 11 -21.2748 2.00000 12 -21.2613 2.00000 13 -21.1518 2.00000 14 -21.1322 2.00000 15 -21.0814 2.00000 16 -21.0485 2.00000 17 -21.0177 2.00000 18 -20.9261 2.00000 19 -20.8982 2.00000 20 -20.7995 2.00000 21 -20.7693 2.00000 22 -20.7636 2.00000 23 -20.6572 2.00000 24 -20.5700 2.00000 25 -20.5417 2.00000 26 -20.5272 2.00000 27 -20.4562 2.00000 28 -20.4124 2.00000 29 -20.3407 2.00000 30 -20.3067 2.00000 31 -20.2729 2.00000 32 -20.2622 2.00000 33 -20.2168 2.00000 34 -20.1833 2.00000 35 -20.1610 2.00000 36 -20.1066 2.00000 37 -20.0775 2.00000 38 -20.0186 2.00000 39 -20.0032 2.00000 40 -19.9893 2.00000 41 -19.9859 2.00000 42 -19.9780 2.00000 43 -19.9543 2.00000 44 -19.9293 2.00000 45 -19.8697 2.00000 46 -19.8555 2.00000 47 -19.8367 2.00000 48 -19.7862 2.00000 49 -19.7673 2.00000 50 -19.7584 2.00000 51 -19.7340 2.00000 52 -19.7044 2.00000 53 -19.6956 2.00000 54 -19.6894 2.00000 55 -19.6872 2.00000 56 -19.6650 2.00000 57 -19.6578 2.00000 58 -19.6538 2.00000 59 -19.6312 2.00000 60 -19.6269 2.00000 61 -19.6242 2.00000 62 -19.6110 2.00000 63 -19.6073 2.00000 64 -19.5929 2.00000 65 -19.5887 2.00000 66 -19.5790 2.00000 67 -19.5785 2.00000 68 -19.5740 2.00000 69 -19.5654 2.00000 70 -19.3931 2.00000 71 -11.1794 2.00000 72 -11.0088 2.00000 73 -10.9522 2.00000 74 -10.9229 2.00000 75 -10.9079 2.00000 76 -10.7333 2.00000 77 -10.6916 2.00000 78 -10.6586 2.00000 79 -10.6203 2.00000 80 -10.5587 2.00000 81 -10.3503 2.00000 82 -10.2922 2.00000 83 -10.1911 2.00000 84 -10.1571 2.00000 85 -9.8526 2.00000 86 -9.8104 2.00000 87 -9.7429 2.00000 88 -9.5782 2.00000 89 -9.3715 2.00000 90 -9.3044 2.00000 91 -9.2781 2.00000 92 -9.1310 2.00000 93 -9.0386 2.00000 94 -8.9524 2.00000 95 -8.9354 2.00000 96 -8.8932 2.00000 97 -8.7765 2.00000 98 -8.7043 2.00000 99 -8.6099 2.00000 100 -8.6028 2.00000 101 -8.5587 2.00000 102 -8.5044 2.00000 103 -8.4253 2.00000 104 -8.3984 2.00000 105 -8.3757 2.00000 106 -8.3104 2.00000 107 -8.2800 2.00000 108 -8.2759 2.00000 109 -8.2394 2.00000 110 -8.1190 2.00000 111 -8.0287 2.00000 112 -7.9557 2.00000 113 -7.8854 2.00000 114 -7.8795 2.00000 115 -7.7644 2.00000 116 -7.7427 2.00000 117 -7.7315 2.00000 118 -7.7152 2.00000 119 -7.7039 2.00000 120 -7.6688 2.00000 121 -7.6534 2.00000 122 -7.6438 2.00000 123 -7.6077 2.00000 124 -7.5960 2.00000 125 -7.5562 2.00000 126 -7.5327 2.00000 127 -7.5076 2.00000 128 -7.4966 2.00000 129 -7.4833 2.00000 130 -7.4541 2.00000 131 -7.4471 2.00000 132 -7.3992 2.00000 133 -7.3823 2.00000 134 -7.3501 2.00000 135 -7.3269 2.00000 136 -7.2838 2.00000 137 -7.2612 2.00000 138 -7.2542 2.00000 139 -6.9827 2.00000 140 -6.9041 2.00000 141 -6.7441 2.00000 142 -6.4021 2.00000 143 -5.9529 2.00000 144 -5.8735 2.00000 145 -5.7143 2.00000 146 -5.6377 2.00000 147 -5.5415 2.00000 148 -5.5321 2.00000 149 -5.5225 2.00000 150 -5.4626 2.00000 151 -5.4332 2.00000 152 -5.3822 2.00000 153 -5.3695 2.00000 154 -5.3368 2.00000 155 -5.3066 2.00000 156 -5.2784 2.00000 157 -5.2615 2.00000 158 -5.2498 2.00000 159 -5.2238 2.00000 160 -5.1890 2.00000 161 -5.1798 2.00000 162 -5.1654 2.00000 163 -5.1212 2.00000 164 -5.1020 2.00000 165 -5.0723 2.00000 166 -5.0473 2.00000 167 -5.0413 2.00000 168 -4.9921 2.00000 169 -4.9899 2.00000 170 -4.9720 2.00000 171 -4.9661 2.00000 172 -4.9264 2.00000 173 -4.8977 2.00000 174 -4.8557 2.00000 175 -4.8246 2.00000 176 -4.8070 2.00000 177 -4.7595 2.00000 178 -4.7479 2.00000 179 -4.7352 2.00000 180 -4.7245 2.00000 181 -4.6905 2.00000 182 -4.6808 2.00000 183 -4.6672 2.00000 184 -4.6366 2.00000 185 -4.6306 2.00000 186 -4.6045 2.00000 187 -4.5839 2.00000 188 -4.5773 2.00000 189 -4.5319 2.00000 190 -4.5176 2.00000 191 -4.5029 2.00000 192 -4.4542 2.00000 193 -4.4408 2.00000 194 -4.3997 2.00000 195 -4.3676 2.00000 196 -4.3172 2.00000 197 -4.3060 2.00000 198 -4.2725 2.00000 199 -4.2550 2.00000 200 -4.1948 2.00000 201 -4.1845 2.00000 202 -4.1671 2.00000 203 -4.1340 2.00000 204 -4.1234 2.00000 205 -4.1010 2.00000 206 -4.0879 2.00000 207 -4.0759 2.00000 208 -4.0497 2.00000 209 -4.0338 2.00000 210 -4.0034 2.00000 211 -4.0002 2.00000 212 -3.9818 2.00000 213 -3.9483 2.00000 214 -3.9395 2.00000 215 -3.8939 2.00000 216 -3.8673 2.00000 217 -3.8636 2.00000 218 -3.8461 2.00000 219 -3.8110 2.00000 220 -3.8003 2.00000 221 -3.7783 2.00000 222 -3.7507 2.00000 223 -3.7442 2.00000 224 -3.7313 2.00000 225 -3.7292 2.00000 226 -3.7040 2.00000 227 -3.6824 2.00000 228 -3.6733 2.00000 229 -3.6452 2.00000 230 -3.6349 2.00000 231 -3.6189 2.00000 232 -3.5903 2.00000 233 -3.5462 2.00000 234 -3.5195 2.00000 235 -3.4790 2.00000 236 -3.4610 2.00000 237 -3.4429 2.00000 238 -3.4098 2.00000 239 -3.4004 2.00000 240 -3.3506 2.00000 241 -3.3292 2.00000 242 -3.2907 2.00000 243 -3.2678 2.00000 244 -3.2638 2.00000 245 -3.2543 2.00000 246 -3.1844 2.00000 247 -3.1656 2.00000 248 -3.1405 2.00000 249 -3.1400 2.00000 250 -3.1266 2.00000 251 -3.0965 2.00000 252 -3.0541 2.00000 253 -3.0355 2.00000 254 -3.0130 2.00000 255 -2.9928 2.00001 256 -2.9860 2.00001 257 -2.9673 2.00002 258 -2.9556 2.00002 259 -2.9371 2.00004 260 -2.9199 2.00007 261 -2.9080 2.00010 262 -2.8784 2.00024 263 -2.8751 2.00026 264 -2.8711 2.00029 265 -2.8408 2.00065 266 -2.8112 2.00134 267 -2.7863 2.00238 268 -2.7504 2.00510 269 -2.7068 2.01158 270 -2.6934 2.01453 271 -2.6809 2.01776 272 -2.6162 2.04215 273 -2.5567 2.06710 274 -2.5372 2.07075 275 -2.5244 2.07038 276 -2.5131 2.06763 277 -2.4775 2.03816 278 -2.4692 2.02562 279 -2.4372 1.95124 280 -2.4209 1.89556 281 3.3636 0.00000 282 3.5898 0.00000 283 3.9034 0.00000 284 4.0013 0.00000 285 4.0323 0.00000 286 4.0629 0.00000 287 4.1131 0.00000 288 4.2413 0.00000 289 4.5077 0.00000 290 4.6207 0.00000 291 4.7268 0.00000 292 4.7824 0.00000 293 4.9242 0.00000 294 5.0455 0.00000 295 5.2278 0.00000 296 5.2730 0.00000 297 5.3469 0.00000 298 5.3995 0.00000 299 5.4475 0.00000 300 5.5504 0.00000 301 5.6404 0.00000 302 5.7005 0.00000 303 5.8602 0.00000 304 5.9801 0.00000 305 6.0458 0.00000 306 6.1132 0.00000 307 6.1884 0.00000 308 6.2126 0.00000 309 6.2621 0.00000 310 6.3260 0.00000 311 6.3643 0.00000 312 6.4317 0.00000 313 6.4536 0.00000 314 6.4601 0.00000 315 6.5078 0.00000 316 6.5502 0.00000 317 6.5776 0.00000 318 6.6195 0.00000 319 6.6516 0.00000 320 6.6682 0.00000 321 6.6938 0.00000 322 6.7528 0.00000 323 6.7772 0.00000 324 6.8080 0.00000 325 6.8482 0.00000 326 6.8599 0.00000 327 6.8956 0.00000 328 6.9135 0.00000 329 6.9322 0.00000 330 6.9508 0.00000 331 6.9634 0.00000 332 7.0052 0.00000 333 7.0101 0.00000 334 7.0338 0.00000 335 7.0556 0.00000 336 7.0774 0.00000 337 7.1267 0.00000 338 7.1477 0.00000 339 7.1801 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 19.183 26.769 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002 26.769 37.359 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 -0.002 -0.002 4.279 -0.000 0.000 7.980 -0.000 0.000 -0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000 -0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980 -0.003 -0.004 7.980 -0.000 0.000 14.893 -0.001 0.000 -0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.892 -0.001 -0.002 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.893 total augmentation occupancy for first ion, spin component: 1 13.356 -7.077 0.203 0.022 0.076 -0.083 -0.010 -0.033 -7.077 3.881 -0.121 -0.015 -0.043 0.048 0.006 0.019 0.203 -0.121 5.980 0.059 -0.117 -1.969 -0.015 0.045 0.022 -0.015 0.059 6.439 0.020 -0.015 -2.146 -0.008 0.076 -0.043 -0.117 0.020 5.973 0.045 -0.008 -1.963 -0.083 0.048 -1.969 -0.015 0.045 0.668 0.005 -0.017 -0.010 0.006 -0.015 -2.146 -0.008 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 57483.97727 57438.29505-68884.05409 5.07557 310.07002 -153.11471 Hartree 67587.51802 67212.81089-56753.28017 31.39954 303.09199 -43.50590 E(xc) -2611.14239 -2609.42450 -2610.82042 0.79902 -0.14495 -0.33027 Local ************************117748.01860 -12.93822 -615.59173 153.94491 n-local -803.85631 -795.43203 -779.99091 -9.23410 -0.85317 -4.48921 augment 337.08997 331.39375 328.87313 -0.32766 0.28552 3.13613 Kinetic 10558.62789 10467.08095 10426.04850 -7.18503 3.54448 46.80750 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.9876472 -25.4368124 -41.6081712 7.5891193 0.4021717 2.4484394 in kB -11.5149692 -18.3206514 -29.9679373 5.4659997 0.2896608 1.7634680 external PRESSURE = -19.9345193 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 ----------------------------------------------------------------------------------------------- 0.485E+01 0.109E+02 0.735E+02 -.446E+01 -.101E+02 -.735E+02 -.433E+00 -.693E+00 -.156E-01 0.315E-03 0.557E-03 -.203E-02 0.222E+01 0.775E+01 0.231E+03 -.236E+01 -.753E+01 -.231E+03 0.692E-01 -.278E+00 -.373E+00 0.182E-03 0.115E-03 -.127E-02 0.396E+02 0.575E+02 -.457E+03 -.395E+02 -.585E+02 0.457E+03 -.448E-01 0.101E+01 -.265E+00 0.105E-03 0.659E-03 -.252E-02 0.218E+01 -.919E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.338E+00 -.270E+01 0.138E+01 -.857E-04 0.105E-03 0.119E-02 0.186E+02 -.124E+01 -.747E+02 -.159E+02 0.208E+01 0.753E+02 -.301E+01 -.531E+00 -.136E+01 0.259E-03 -.440E-03 -.286E-02 0.817E+01 0.274E+00 0.375E+03 -.796E+01 -.105E+00 -.375E+03 -.201E+00 -.156E+00 0.187E+00 0.359E-04 -.181E-03 -.187E-03 -.116E+02 0.921E+01 -.214E+03 0.549E+01 -.625E+01 0.215E+03 0.620E+01 -.287E+01 -.125E+01 -.270E-03 -.134E-02 -.372E-02 0.278E+00 0.150E+00 0.748E+02 -.293E+00 -.253E+00 -.748E+02 -.324E-01 -.609E-01 0.765E-01 0.775E-04 -.420E-03 -.250E-02 -.336E+00 0.570E+01 0.228E+03 0.312E+00 -.532E+01 -.228E+03 0.425E-01 -.357E+00 -.292E+00 0.109E-03 -.266E-03 -.108E-02 0.260E+02 -.593E+02 -.444E+03 -.270E+02 0.591E+02 0.444E+03 0.970E+00 0.224E+00 0.116E-01 -.111E-03 -.408E-03 -.300E-02 0.301E+01 -.144E+02 0.509E+03 -.324E+01 0.170E+02 -.511E+03 0.239E+00 -.260E+01 0.152E+01 -.437E-04 0.536E-03 0.122E-02 0.125E+02 0.358E+01 -.101E+03 -.120E+02 -.374E+01 0.101E+03 -.379E+00 0.123E+00 0.476E+00 0.940E-04 0.405E-03 -.306E-02 0.664E+01 -.220E+01 0.374E+03 -.655E+01 0.217E+01 -.374E+03 -.889E-01 -.275E-01 0.258E+00 0.846E-04 0.331E-03 -.325E-03 0.130E+01 0.125E+02 -.274E+03 -.472E+00 -.124E+02 0.274E+03 -.798E+00 -.119E+00 -.704E+00 0.236E-03 0.129E-02 -.319E-02 -.399E+01 -.174E+01 0.806E+02 0.412E+01 0.126E+01 -.810E+02 -.607E-01 0.406E+00 0.245E+00 -.258E-03 0.133E-03 -.196E-02 -.637E+01 0.638E+01 0.227E+03 0.638E+01 -.606E+01 -.227E+03 0.657E-01 -.329E+00 0.171E+00 -.860E-04 0.181E-03 -.117E-02 -.423E+02 0.913E+02 -.487E+03 0.396E+02 -.872E+02 0.485E+03 0.277E+01 -.412E+01 0.224E+01 -.398E-04 0.153E-04 -.221E-02 -.579E+01 -.437E+01 0.511E+03 0.535E+01 0.719E+01 -.512E+03 0.453E+00 -.279E+01 0.152E+01 -.282E-04 -.389E-03 0.205E-02 0.105E+01 -.158E+02 -.664E+02 -.151E+01 0.170E+02 0.659E+02 0.259E+00 -.404E+00 0.196E+00 0.274E-04 -.658E-03 -.296E-02 -.123E+01 0.633E+00 0.381E+03 0.128E+01 -.688E+00 -.380E+03 -.125E-01 0.511E-01 -.446E+00 0.103E-04 0.187E-03 -.292E-03 -.742E+01 -.217E+02 -.226E+03 0.101E+02 0.216E+02 0.225E+03 -.273E+01 0.147E+00 0.140E+01 -.493E-04 -.721E-03 -.328E-02 -.319E+01 -.842E+01 0.745E+02 0.301E+01 0.744E+01 -.742E+02 0.119E+00 0.897E+00 -.231E+00 -.486E-04 -.192E-03 -.248E-02 0.520E-02 0.451E+01 0.232E+03 0.278E+00 -.429E+01 -.232E+03 -.291E+00 -.181E+00 0.181E+00 0.274E-03 -.408E-03 -.840E-03 -.258E+02 -.756E+02 -.460E+03 0.224E+02 0.771E+02 0.465E+03 0.343E+01 -.137E+01 -.503E+01 0.439E-03 0.114E-02 -.272E-02 -.655E+01 -.672E+01 0.512E+03 0.596E+01 0.951E+01 -.514E+03 0.587E+00 -.278E+01 0.153E+01 -.720E-04 0.569E-03 0.169E-02 -.476E+01 0.257E+01 -.104E+03 0.373E+01 -.409E+01 0.102E+03 0.140E+01 0.844E+00 0.241E+01 0.354E-04 0.691E-03 -.294E-02 -.263E+01 -.648E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.206E+00 0.392E+00 -.212E+00 -.642E-04 0.423E-03 -.596E-03 -.300E+02 0.203E+02 -.279E+03 0.264E+02 -.201E+02 0.279E+03 0.373E+01 -.796E-02 0.622E+00 -.326E-03 0.920E-03 -.303E-02 -.271E+02 0.236E+02 -.545E+03 0.309E+02 -.233E+02 0.542E+03 -.371E+01 -.194E+00 0.277E+01 0.605E-03 -.179E-02 -.239E-02 -.338E+01 0.629E+02 -.567E+03 0.102E+01 -.621E+02 0.564E+03 0.235E+01 -.772E+00 0.299E+01 -.249E-03 -.159E-02 -.235E-02 0.346E+02 -.256E+02 -.549E+03 -.286E+02 0.246E+02 0.553E+03 -.563E+01 0.891E+00 -.370E+01 -.302E-02 -.902E-04 -.302E-02 0.762E+02 -.479E+02 0.903E+03 -.960E+02 0.410E+02 -.928E+03 0.198E+02 0.689E+01 0.254E+02 0.389E-03 0.210E-03 0.338E-02 0.533E+02 -.258E+02 -.115E+03 -.636E+02 0.379E+02 0.128E+03 0.102E+02 -.121E+02 -.129E+02 0.228E-03 0.939E-03 -.347E-02 0.108E+03 0.539E+01 0.458E+03 -.132E+03 -.712E+01 -.457E+03 0.240E+02 0.177E+01 -.455E+00 0.407E-03 -.269E-04 -.121E-02 0.782E+02 0.995E+02 -.342E+03 -.859E+02 -.110E+03 0.323E+03 0.765E+01 0.109E+02 0.189E+02 -.207E-03 -.185E-03 -.429E-02 -.382E+02 0.794E+02 0.863E+03 0.317E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 -.316E-03 -.408E-03 0.334E-02 -.619E+02 -.284E+02 0.705E+02 0.803E+02 0.379E+02 -.794E+02 -.184E+02 -.960E+01 0.891E+01 0.333E-03 0.118E-03 -.293E-02 -.858E+02 0.657E+01 0.447E+03 0.107E+03 -.914E+01 -.447E+03 -.212E+02 0.246E+01 -.270E+00 0.159E-04 -.390E-03 -.851E-03 0.143E+02 -.243E+02 -.625E+03 -.467E+01 0.112E+02 0.643E+03 -.963E+01 0.131E+02 -.177E+02 -.606E-03 -.179E-02 -.477E-02 0.168E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.414E+01 -.209E-03 -.483E-03 0.154E-02 0.594E+02 -.592E+01 -.938E+02 -.732E+02 0.308E+01 0.780E+02 0.133E+02 0.214E+01 0.170E+02 -.471E-04 -.110E-02 -.459E-02 0.167E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.466E+01 -.334E-03 -.245E-03 0.545E-03 0.481E+02 -.782E+02 -.322E+03 -.534E+02 0.944E+02 0.339E+03 0.528E+01 -.162E+02 -.169E+02 -.190E-03 -.146E-02 -.536E-02 -.215E+02 0.974E+02 0.160E+03 0.283E+02 -.119E+03 -.151E+03 -.677E+01 0.217E+02 -.904E+01 0.605E-03 0.571E-03 -.267E-02 0.784E+02 0.904E+02 -.859E+03 -.818E+02 -.739E+02 0.890E+03 0.340E+01 -.165E+02 -.308E+02 0.290E-04 0.115E-02 -.290E-02 -.253E+02 -.454E+02 0.303E+03 0.318E+02 0.586E+02 -.313E+03 -.653E+01 -.131E+02 0.106E+02 0.218E-03 0.465E-03 -.216E-02 -.647E+02 0.120E+03 -.930E+03 0.700E+02 -.128E+03 0.952E+03 -.533E+01 0.786E+01 -.219E+02 0.626E-03 -.180E-02 -.270E-02 0.894E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.489E-03 -.498E-03 0.386E-02 0.738E+02 -.450E+02 -.683E+02 -.894E+02 0.542E+02 0.774E+02 0.153E+02 -.900E+01 -.954E+01 0.353E-03 -.868E-03 -.387E-02 0.103E+03 -.306E+00 0.456E+03 -.127E+03 -.116E+01 -.455E+03 0.240E+02 0.156E+01 -.639E+00 0.515E-03 0.914E-04 -.124E-02 -.749E+02 -.358E+01 -.421E+03 0.927E+02 -.103E+02 0.407E+03 -.179E+02 0.139E+02 0.141E+02 0.302E-03 0.439E-03 -.471E-02 -.463E+02 0.852E+02 0.861E+03 0.404E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 -.449E-03 0.419E-03 0.353E-02 -.505E+02 -.412E+02 0.598E+02 0.650E+02 0.518E+02 -.708E+02 -.145E+02 -.105E+02 0.111E+02 0.108E-03 -.255E-03 -.393E-02 -.893E+02 0.384E+01 0.447E+03 0.111E+03 -.555E+01 -.447E+03 -.219E+02 0.165E+01 -.428E+00 0.174E-03 0.273E-03 -.117E-02 -.721E+02 0.775E+02 -.704E+03 0.929E+02 -.858E+02 0.720E+03 -.207E+02 0.834E+01 -.166E+02 0.262E-03 0.207E-02 -.391E-02 0.100E+02 0.948E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.223E+01 -.991E-04 0.611E-03 0.118E-02 0.429E+02 0.267E+02 -.143E+03 -.537E+02 -.311E+02 0.125E+03 0.111E+02 0.456E+01 0.170E+02 0.505E-03 0.124E-02 -.439E-02 0.182E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.157E+01 -.211E+02 -.404E+01 -.688E-04 0.559E-03 0.363E-03 0.600E+02 0.368E+01 -.404E+03 -.718E+02 -.126E+01 0.421E+03 0.119E+02 -.239E+01 -.172E+02 0.250E-03 0.154E-02 -.463E-02 -.355E+02 0.769E+02 0.132E+03 0.450E+02 -.960E+02 -.118E+03 -.944E+01 0.191E+02 -.132E+02 0.143E-03 -.526E-03 -.280E-02 -.408E+02 -.395E+02 0.345E+03 0.517E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.273E-03 -.450E-03 -.220E-02 -.117E+03 -.711E+02 -.913E+03 0.128E+03 0.778E+02 0.935E+03 -.110E+02 -.669E+01 -.221E+02 0.194E-02 -.307E-03 -.333E-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 0.716E-04 0.280E-03 0.389E-02 0.522E+02 -.185E+02 -.119E+03 -.653E+02 0.323E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 -.109E-03 0.644E-03 -.360E-02 0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.119E+02 -.222E-03 0.253E-03 -.851E-03 -.149E+02 0.113E+03 -.345E+03 0.474E+01 -.128E+03 0.326E+03 0.102E+02 0.150E+02 0.189E+02 -.841E-04 -.319E-03 -.411E-02 -.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.141E-04 -.722E-03 0.340E-02 -.785E+02 -.451E+02 0.116E+03 0.966E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.299E-03 -.353E-03 -.327E-02 -.327E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.510E-04 -.406E-03 -.129E-02 -.655E+02 -.106E+03 -.488E+03 0.750E+02 0.130E+03 0.482E+03 -.947E+01 -.239E+02 0.603E+01 0.178E-04 -.210E-02 -.482E-02 -.317E-01 0.700E+02 0.696E+03 0.450E+00 -.869E+02 -.699E+03 -.325E+00 0.168E+02 0.342E+01 0.600E-03 -.174E-05 0.464E-03 0.996E+01 0.629E+02 -.127E+03 -.142E+02 -.787E+02 0.113E+03 0.533E+01 0.154E+02 0.123E+02 0.116E-03 -.450E-03 -.411E-02 0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.511E+01 -.167E-03 -.257E-03 0.982E-03 -.726E+01 -.146E+03 -.323E+03 0.257E+00 0.168E+03 0.337E+03 0.706E+01 -.213E+02 -.137E+02 0.685E-04 -.114E-02 -.496E-02 -.310E+02 0.591E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.529E+01 0.152E+02 -.119E+02 -.644E-03 0.423E-03 -.239E-02 0.142E+02 0.213E+03 -.903E+03 -.203E+02 -.235E+03 0.919E+03 0.602E+01 0.222E+02 -.159E+02 0.117E-03 -.380E-03 -.255E-02 -.148E+02 -.616E+02 0.290E+03 0.183E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 -.121E-03 0.138E-03 -.228E-02 0.772E+02 0.126E+03 -.991E+03 -.895E+02 -.129E+03 0.102E+04 0.123E+02 0.294E+01 -.289E+02 -.226E-03 -.514E-03 -.217E-02 0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 0.205E-03 -.387E-03 0.451E-02 0.444E+02 -.581E+02 -.112E+03 -.555E+02 0.703E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.162E-03 -.616E-03 -.429E-02 0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 0.105E-04 -.863E-06 -.673E-03 -.209E+01 0.608E+01 -.491E+03 0.182E+01 -.211E+02 0.480E+03 0.310E+00 0.150E+02 0.103E+02 -.416E-03 0.102E-02 -.424E-02 -.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.539E-04 0.738E-03 0.367E-02 -.611E+02 -.366E+02 0.804E+02 0.762E+02 0.486E+02 -.933E+02 -.151E+02 -.119E+02 0.129E+02 -.383E-03 0.460E-03 -.360E-02 -.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.178E-03 0.265E-03 -.168E-02 -.103E+03 0.590E+02 -.648E+03 0.121E+03 -.671E+02 0.656E+03 -.175E+02 0.814E+01 -.796E+01 -.473E-03 0.152E-02 -.349E-02 0.447E+01 0.491E+02 0.702E+03 -.453E+01 -.641E+02 -.705E+03 0.157E+00 0.151E+02 0.361E+01 0.522E-03 0.621E-03 0.360E-03 0.482E+02 0.624E+02 -.184E+03 -.625E+02 -.756E+02 0.169E+03 0.133E+02 0.135E+02 0.173E+02 -.384E-03 0.695E-03 -.429E-02 0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.431E-03 0.643E-03 0.554E-03 0.253E+02 0.154E+02 -.389E+03 -.355E+02 -.872E+01 0.401E+03 0.101E+02 -.663E+01 -.121E+02 -.720E-04 0.118E-02 -.424E-02 -.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.971E+01 0.740E+01 -.145E+02 -.274E-03 -.488E-03 -.256E-02 0.585E+02 -.113E+03 -.646E+03 -.757E+02 0.114E+03 0.627E+03 0.170E+02 -.775E+00 0.194E+02 0.638E-03 0.147E-02 -.555E-02 -.235E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.239E-03 -.709E-04 -.246E-02 0.466E+02 -.137E+03 -.816E+03 -.203E+02 0.123E+03 0.809E+03 -.261E+02 0.135E+02 0.550E+01 -.147E-02 0.272E-03 -.289E-02 0.561E+02 0.993E+02 -.913E+03 -.620E+02 -.103E+03 0.927E+03 0.594E+01 0.384E+01 -.135E+02 -.281E-02 -.469E-02 -.320E-02 0.131E+01 -.118E+02 -.497E+03 -.215E+02 0.375E+02 0.489E+03 0.202E+02 -.256E+02 0.784E+01 0.314E-03 -.195E-02 -.447E-02 -.905E+02 -.170E+03 -.943E+03 0.121E+03 0.165E+03 0.968E+03 -.301E+02 0.511E+01 -.249E+02 -.977E-04 0.265E-02 -.142E-02 -.103E+03 0.761E+01 -.922E+03 0.124E+03 0.236E+02 0.932E+03 -.218E+02 -.311E+02 -.103E+02 -.126E-03 -.252E-02 -.138E-02 0.838E+02 -.153E+03 -.693E+03 -.963E+02 0.177E+03 0.667E+03 0.126E+02 -.239E+02 0.259E+02 0.436E-04 -.259E-03 -.310E-02 -.106E+03 0.916E+02 -.914E+03 0.980E+02 -.124E+03 0.932E+03 0.847E+01 0.322E+02 -.174E+02 0.830E-03 -.289E-02 0.329E-02 0.155E+03 -.126E+03 -.862E+03 -.187E+03 0.139E+03 0.847E+03 0.321E+02 -.129E+02 0.147E+02 -.313E-02 0.101E-02 0.215E-02 -.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.200E-04 -.176E-03 0.497E-03 -.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.158E-03 -.111E-03 0.797E-03 -.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.130E-03 -.331E-03 0.593E-03 -.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.134E-03 0.129E-03 0.797E-03 -.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.188E-04 -.673E-04 0.575E-03 -.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.654E-05 -.138E-03 0.724E-03 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.379E-04 0.628E-04 0.681E-03 -.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.833E-06 0.140E-03 0.774E-03 -.301E+02 0.427E+02 -.293E+02 0.354E+02 -.462E+02 0.249E+02 -.538E+01 0.353E+01 0.444E+01 0.924E-05 -.162E-03 -.785E-03 0.463E+02 0.546E+02 -.941E+02 -.522E+02 -.593E+02 0.907E+02 0.579E+01 0.467E+01 0.341E+01 -.757E-04 0.257E-03 -.571E-03 0.509E+02 -.746E+02 -.147E+03 -.561E+02 0.809E+02 0.146E+03 0.527E+01 -.632E+01 0.424E+00 -.898E-04 0.556E-03 -.211E-03 -.255E+02 0.752E+02 -.160E+03 0.279E+02 -.830E+02 0.161E+03 -.238E+01 0.777E+01 -.352E+00 0.212E-04 -.362E-03 -.233E-03 0.263E+02 -.344E+01 -.197E+03 -.305E+02 0.818E+00 0.204E+03 0.412E+01 0.265E+01 -.651E+01 -.471E-04 -.116E-03 -.244E-03 -.797E+02 -.494E+02 -.154E+03 0.863E+02 0.543E+02 0.154E+03 -.660E+01 -.497E+01 -.461E+00 0.235E-02 0.153E-02 0.571E-03 -.139E+02 -.159E+02 -.195E+03 0.170E+02 0.159E+02 0.203E+03 -.302E+01 -.956E-01 -.776E+01 -.547E-03 0.273E-03 0.123E-02 0.492E+02 -.683E+02 -.203E+03 -.522E+02 0.726E+02 0.211E+03 0.266E+01 -.398E+01 -.733E+01 -.351E-03 0.347E-03 0.947E-04 ----------------------------------------------------------------------------------------------- -.946E+02 -.790E+02 0.506E+02 0.796E-12 -.242E-12 0.412E-11 0.946E+02 0.789E+02 -.504E+02 -.412E-02 -.513E-02 -.170E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.040322 0.050666 0.028088 3.59852 1.21201 7.19910 -0.067705 -0.053022 0.028927 2.94854 0.87186 14.27563 0.039383 -0.001798 -0.045913 0.93550 3.87752 3.50982 -0.016917 -0.009160 0.091684 0.86725 3.72603 10.84013 -0.262822 0.310954 -0.750717 3.38170 3.61775 5.35951 0.016008 0.013052 0.075862 3.32796 3.39209 12.57140 0.134482 0.088999 0.037378 1.21249 6.15458 8.95201 -0.047776 -0.164561 0.109758 3.65594 6.08705 7.18763 0.018629 0.023575 0.119473 3.08809 5.79790 14.37895 0.018304 0.030095 0.038732 1.06302 8.73520 3.43736 0.016787 -0.007221 0.095488 0.81718 8.54004 10.86348 0.168678 -0.042308 -0.096588 3.46113 8.49872 5.35635 -0.001174 -0.049335 0.099595 3.32003 8.20430 12.62238 0.033410 -0.087173 -0.125921 6.04509 1.69179 9.06343 0.066580 -0.079411 -0.231109 8.42924 0.96791 7.22369 0.077255 -0.002100 0.000412 7.88828 1.21243 14.47324 0.077921 -0.032380 -0.057616 5.77098 3.59982 3.48316 0.011837 0.023410 0.078303 5.80366 4.14238 10.80307 -0.199332 0.884105 -0.268837 8.20936 3.39079 5.37960 0.034340 -0.003429 0.102753 8.12377 3.44582 12.56077 -0.038696 0.079293 -0.050362 6.11699 6.61877 9.02632 -0.056568 -0.076996 0.115793 8.49158 5.89577 7.15046 -0.007175 0.033701 0.094323 7.92162 6.42643 15.32162 0.021573 0.110493 -0.000275 5.84218 8.47711 3.46119 -0.001175 0.013600 0.086579 5.70641 9.01642 10.85556 0.369837 -0.679776 0.522006 8.30775 8.28976 5.30811 0.003848 -0.012285 0.124181 8.13932 8.33707 12.78313 0.085478 0.149208 -0.096922 9.38359 3.78900 15.25029 0.030684 0.013093 -0.067203 5.25181 2.19997 15.28795 -0.009882 -0.012847 -0.094785 5.78255 4.92180 16.83796 0.288017 -0.124223 0.099352 0.65333 0.17188 2.42458 -0.009771 -0.011450 -0.034530 0.74994 0.30361 10.27605 -0.114035 0.011306 -0.090506 2.89341 2.36961 6.29161 -0.002803 0.041120 -0.021724 2.95249 1.82504 12.94023 0.012550 0.006918 -0.030011 1.46045 2.64167 2.52413 0.009346 0.007420 -0.044242 1.47769 2.71859 9.72552 -0.029130 -0.110709 -0.055767 4.03057 4.79419 6.27937 0.009676 -0.111333 -0.062700 3.43689 4.29085 13.92800 -0.003854 -0.014941 0.083747 4.48867 3.03385 4.31613 0.057786 -0.022327 -0.051861 4.32554 3.67707 11.26406 -0.504338 -0.707259 1.244144 2.12600 4.26732 4.55778 -0.074738 0.019770 -0.055493 1.88651 3.95880 12.04038 -0.028816 0.000076 0.026211 2.56083 0.70821 8.35057 0.043057 -0.002556 -0.028606 1.46426 0.71188 14.93018 -0.011136 -0.007658 -0.004822 0.09234 1.43359 7.87808 -0.026160 0.024296 -0.042111 8.74301 2.25489 15.42460 -0.052897 0.034214 0.023942 0.45069 5.09392 2.57366 0.006779 -0.001676 -0.020768 0.64666 5.15975 10.10701 -0.246573 0.133665 -0.356465 2.96019 7.25541 6.28748 -0.024557 0.085387 -0.071421 3.63353 6.70731 13.13621 -0.042229 0.032902 0.052914 1.57142 7.45479 2.50207 0.003427 -0.013104 -0.035769 1.35941 7.60751 9.65855 -0.023010 0.102017 0.071815 4.06550 9.69238 6.28906 0.018282 -0.063750 -0.043577 3.64572 9.21050 13.85727 -0.019134 -0.013071 0.095588 4.59993 7.91068 4.35144 0.059953 0.007791 -0.046939 4.24174 8.50351 11.33393 0.307213 0.207295 -0.369142 2.23129 9.13437 4.50555 -0.070778 0.022440 -0.056803 1.77177 8.45044 12.17856 0.055059 0.031664 0.070506 2.65578 5.64968 8.40041 0.025860 0.021786 -0.057164 0.23574 6.28246 7.66394 0.006828 0.048373 -0.058888 8.99423 5.27250 15.90461 0.069619 -0.016708 -0.004886 5.39286 9.64919 2.45196 0.026342 -0.018149 -0.029674 5.56414 0.80571 10.34677 0.081377 -0.051713 0.259766 7.92117 1.92295 6.01240 -0.025773 0.064791 -0.028956 7.61125 1.96266 13.03643 -0.022499 -0.009181 0.048037 6.29447 2.33133 2.54012 -0.007969 -0.006368 -0.034100 6.37552 3.18754 9.61375 0.065749 -0.056814 0.198424 8.52188 4.35878 6.64657 -0.008556 -0.109006 -0.089980 8.94624 4.18541 13.72904 -0.017554 0.023530 0.073370 9.45771 3.23266 4.35854 0.093358 -0.016224 -0.080039 9.17844 3.20512 11.41567 1.095692 -0.328933 -1.740171 6.93539 3.97313 4.56129 -0.070029 0.020586 -0.053440 6.83932 4.26296 12.05386 0.054508 -0.030955 0.030413 7.34988 0.97375 8.43341 -0.101196 0.028413 0.068038 6.47689 1.06002 15.30782 0.008913 -0.095405 0.026964 4.90850 1.83569 7.92020 0.042207 0.015580 0.056954 3.81615 1.47748 15.52806 -0.065834 -0.015477 0.022280 5.35614 4.78866 2.48025 0.013255 0.010857 -0.047980 5.68422 5.66589 10.26642 -0.200159 0.037280 -0.328986 8.00619 6.80270 5.89388 -0.017452 0.077604 -0.070879 8.03962 7.00746 13.76325 0.040589 -0.078722 -0.000295 6.33458 7.19421 2.52223 0.012254 0.002411 -0.032079 6.27448 8.11851 9.63065 -0.017550 0.127440 -0.046297 8.62408 9.22829 6.60010 0.003319 -0.074116 -0.061836 8.56982 9.53853 13.93916 0.030054 0.013288 0.003415 9.55504 8.15649 4.28762 0.094735 -0.006144 -0.074924 9.08290 8.09782 11.38952 -1.039222 0.259874 2.147000 7.03777 8.88650 4.49301 -0.086530 0.050461 -0.077910 6.71046 8.84420 12.16920 -0.081473 0.006939 -0.054988 7.51958 6.08489 8.43223 -0.001730 -0.013287 -0.029905 6.47218 5.72267 15.55542 -0.216947 -0.021776 0.116108 5.02470 6.66391 7.83341 -0.032438 0.017733 -0.082739 3.94779 5.92712 15.77638 0.151338 -0.350554 -0.714356 5.36450 3.40560 16.34599 -0.003534 0.246052 0.093877 5.27008 2.69938 13.71162 -0.043267 0.010822 0.005687 8.14672 7.65245 16.39547 -0.003434 -0.011469 0.000663 1.16962 3.59246 15.76014 -0.012747 0.028386 0.011039 1.56440 6.33193 14.63957 0.044672 -0.035046 0.038926 7.02067 4.53598 17.91623 0.064070 0.049803 -0.060291 4.76821 5.68785 17.93566 0.115252 -0.082498 -0.041988 0.96103 1.11568 2.52083 -0.000511 -0.003599 0.005659 1.90207 2.92574 1.70741 0.006878 -0.011797 0.019351 0.89076 5.98822 2.57460 -0.000583 -0.008409 0.011043 2.00258 7.70348 1.66802 0.001010 -0.009626 0.035172 5.72800 0.84158 2.53904 0.001537 -0.013358 -0.012105 6.67070 2.59686 1.68494 0.001445 -0.005759 0.023870 5.73064 5.71084 2.54542 0.005801 -0.006981 0.008294 6.72419 7.44694 1.66909 0.007985 -0.013060 0.031283 5.95755 2.24134 13.17763 0.006988 0.032627 -0.005410 0.78789 0.15472 14.49962 -0.062820 -0.014732 -0.004934 7.51161 8.38620 16.31884 0.083901 0.013604 0.050851 1.43536 2.64969 15.78880 0.025442 0.017257 0.005058 1.09249 5.99722 15.42627 -0.010979 0.030144 -0.054423 7.78145 5.14030 17.95320 0.019554 -0.044260 -0.061733 5.14024 5.68781 18.83322 0.100860 -0.113568 -0.009179 3.62878 6.37625 16.56271 -0.313284 0.343391 0.450944 ----------------------------------------------------------------------------------- total drift: 0.004493 -0.019907 0.049843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3841565084 eV energy without entropy= -846.5225211969 energy(sigma->0) = -846.43027807 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.986 0.503 2.120 4 0.627 0.982 0.504 2.113 5 0.625 0.999 0.533 2.156 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 0.629 0.987 0.502 2.118 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.627 0.997 0.526 2.151 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.040 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.557 2.226 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.937 0.462 2.018 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.116 28 0.598 0.883 0.425 1.905 29 0.623 0.955 0.473 2.051 30 0.624 0.971 0.493 2.088 31 0.606 0.908 0.442 1.956 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.236 3.007 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.239 3.007 0.006 4.252 44 1.235 2.992 0.006 4.232 45 1.240 2.970 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.237 2.961 0.006 4.204 48 1.239 2.972 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.238 2.991 0.006 4.235 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 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.954 0.006 4.200 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 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 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 2.955 0.006 4.201 77 1.231 3.006 0.005 4.241 78 1.242 2.974 0.007 4.224 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 2.965 0.004 4.198 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 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.951 0.005 4.194 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.216 91 1.231 3.009 0.005 4.245 92 1.239 2.974 0.006 4.219 93 1.230 3.008 0.005 4.243 94 1.239 2.991 0.010 4.240 95 1.227 2.998 0.004 4.230 96 1.246 2.979 0.011 4.235 97 1.245 2.951 0.011 4.206 98 1.246 2.957 0.011 4.213 99 1.244 2.961 0.010 4.215 100 1.246 2.940 0.010 4.196 101 1.247 2.944 0.011 4.202 102 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 0.153 0.006 0.000 0.159 116 0.154 0.006 0.000 0.160 117 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 108.12 239.28 16.09 363.49 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1094.150 User time (sec): 890.833 System time (sec): 203.317 Elapsed time (sec): 1094.474 Maximum memory used (kb): 946776. Average memory used (kb): N/A Minor page faults: 348447 Major page faults: 0 Voluntary context switches: 23862