vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 04:35:13 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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.315 0.599 0.614- 94 1.62 39 1.62 99 1.64 51 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.843 0.538- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.627 0.484 0.723- 95 1.64 101 1.65 92 1.66 100 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.306 0.189 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.352 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.895 0.233 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.370 0.688 0.559- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 0.871 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.933 0.547 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.780 0.202 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.431 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.58 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.438 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.652- 17 1.65 30 1.67 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.822 0.720 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.980 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.673 0.574 0.666- 24 1.64 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.400 0.619 0.672- 117 0.98 10 1.62 95 0.563 0.337 0.701- 30 1.61 31 1.64 96 0.543 0.279 0.588- 110 0.98 30 1.65 97 0.835 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.367 0.672- 113 0.98 29 1.62 99 0.156 0.650 0.621- 114 0.98 10 1.64 100 0.761 0.435 0.761- 115 0.97 31 1.66 101 0.524 0.568 0.766- 116 0.97 31 1.65 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.613 0.234 0.564- 96 0.98 111 0.080 0.018 0.618- 45 0.98 112 0.773 0.862 0.697- 97 0.97 113 0.147 0.270 0.673- 98 0.98 114 0.104 0.619 0.654- 99 0.98 115 0.832 0.504 0.767- 100 0.97 116 0.553 0.558 0.806- 101 0.97 117 0.370 0.679 0.703- 94 0.98 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) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.303475960 0.089909240 0.609460760 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340578800 0.350764290 0.537238900 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315136870 0.598698460 0.613543840 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338603780 0.842514130 0.538494350 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811061750 0.123731500 0.617329370 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831656110 0.354422750 0.536247920 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814931140 0.659539580 0.653776990 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834152090 0.857017710 0.545457840 0.964130140 0.390238000 0.650550810 0.542727150 0.219284190 0.653580330 0.626736460 0.483677990 0.722632180 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306113150 0.188904560 0.552791350 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352196090 0.442528760 0.595345960 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191402230 0.406001210 0.514559040 0.260968990 0.073721060 0.356579720 0.150049740 0.075065350 0.636776150 0.007642540 0.148162020 0.336411780 0.895413690 0.233271670 0.658065250 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.370033040 0.687848550 0.558794760 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372066750 0.943923420 0.592034770 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.179956090 0.870719820 0.519990200 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933101090 0.546763400 0.677312090 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780061430 0.201576060 0.556383690 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914108390 0.431312440 0.586305740 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699633630 0.437661440 0.514747410 0.752439570 0.100971920 0.360115750 0.666493450 0.100059950 0.652379060 0.501895550 0.189427200 0.338209490 0.392809220 0.149806980 0.663351100 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822089560 0.720140840 0.587384000 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883108520 0.979664530 0.594032730 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687037550 0.909168810 0.519530280 0.769855280 0.625497020 0.360065400 0.672845050 0.574484840 0.665992800 0.513820880 0.684917630 0.334504850 0.399854400 0.619237500 0.672240990 0.562755040 0.337323440 0.701004990 0.542561230 0.278657670 0.587696500 0.834675220 0.784805240 0.699808430 0.121098020 0.366991770 0.671663440 0.156134380 0.650407330 0.620876910 0.760633240 0.435298020 0.761413100 0.524096940 0.568032490 0.766217010 0.096791500 0.115537260 0.107740110 0.193364540 0.301292740 0.073019520 0.089579700 0.615576420 0.110035070 0.203678490 0.791602890 0.071338170 0.585996230 0.087408040 0.108517420 0.682739690 0.267541050 0.072060390 0.586266540 0.587110340 0.108789430 0.688228400 0.765275110 0.071383700 0.612577850 0.234405370 0.563749220 0.080297270 0.018121070 0.618290220 0.772547300 0.862474700 0.696770490 0.146668690 0.269703610 0.672782730 0.104255880 0.619250100 0.654210250 0.831926860 0.503715700 0.766830870 0.552628020 0.557900110 0.805598770 0.370296620 0.679492240 0.703144390 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) 0.12179140 0.13152380 0.38629400 0.36746055 0.12542235 0.30742974 0.30347596 0.08990924 0.60946076 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34057880 0.35076429 0.53723890 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31513687 0.59869846 0.61354384 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33860378 0.84251413 0.53849435 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81106175 0.12373150 0.61732937 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83165611 0.35442275 0.53624792 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81493114 0.65953958 0.65377699 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83415209 0.85701771 0.54545784 0.96413014 0.39023800 0.65055081 0.54272715 0.21928419 0.65358033 0.62673646 0.48367799 0.72263218 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30611315 0.18890456 0.55279135 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35219609 0.44252876 0.59534596 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19140223 0.40600121 0.51455904 0.26096899 0.07372106 0.35657972 0.15004974 0.07506535 0.63677615 0.00764254 0.14816202 0.33641178 0.89541369 0.23327167 0.65806525 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37003304 0.68784855 0.55879476 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37206675 0.94392342 0.59203477 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.17995609 0.87071982 0.51999020 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93310109 0.54676340 0.67731209 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78006143 0.20157606 0.55638369 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91410839 0.43131244 0.58630574 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69963363 0.43766144 0.51474741 0.75243957 0.10097192 0.36011575 0.66649345 0.10005995 0.65237906 0.50189555 0.18942720 0.33820949 0.39280922 0.14980698 0.66335110 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82208956 0.72014084 0.58738400 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88310852 0.97966453 0.59403273 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68703755 0.90916881 0.51953028 0.76985528 0.62549702 0.36006540 0.67284505 0.57448484 0.66599280 0.51382088 0.68491763 0.33450485 0.39985440 0.61923750 0.67224099 0.56275504 0.33732344 0.70100499 0.54256123 0.27865767 0.58769650 0.83467522 0.78480524 0.69980843 0.12109802 0.36699177 0.67166344 0.15613438 0.65040733 0.62087691 0.76063324 0.43529802 0.76141310 0.52409694 0.56803249 0.76621701 0.09679150 0.11553726 0.10774011 0.19336454 0.30129274 0.07301952 0.08957970 0.61557642 0.11003507 0.20367849 0.79160289 0.07133817 0.58599623 0.08740804 0.10851742 0.68273969 0.26754105 0.07206039 0.58626654 0.58711034 0.10878943 0.68822840 0.76527511 0.07138370 0.61257785 0.23440537 0.56374922 0.08029727 0.01812107 0.61829022 0.77254730 0.86247470 0.69677049 0.14666869 0.26970361 0.67278273 0.10425588 0.61925010 0.65421025 0.83192686 0.50371570 0.76683087 0.55262802 0.55790011 0.80559877 0.37029662 0.67949224 0.70314439 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95716687 0.87610441 14.27825166 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31870881 3.41795949 12.58626103 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07079451 5.83390938 14.37390875 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.29946359 8.20972729 12.61567331 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90324523 1.20567933 14.46259493 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10392327 3.45360869 12.56304467 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.94094981 6.42676472 15.31647811 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12824489 8.35105481 12.77881173 9.39479261 3.80260395 15.24089620 5.28850702 2.13677532 15.31187083 6.10712062 4.71311311 16.92959547 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98286449 1.84074648 12.95061885 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43191140 4.31214185 13.94757464 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86508458 3.95620571 12.05492453 2.54296535 0.71836160 8.35383557 1.46213268 0.73146079 14.91818787 0.07447136 1.44373813 7.88134753 8.72519753 2.27307380 15.41694210 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.60572035 6.70261638 13.09126482 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62553747 9.19789186 13.87000114 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75354973 8.48457256 12.18216401 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09243561 5.32783753 15.86785090 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60116819 1.96422163 13.03477905 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90736467 4.20284644 13.73578326 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81745397 4.26471312 12.05933760 7.33201195 0.98390270 8.43667655 6.49452545 0.97501617 15.28372786 4.89063085 1.84583925 7.92346370 3.82765874 1.45976715 15.54077730 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01070374 7.01728279 13.76104439 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60529201 9.54616467 13.91680871 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69471374 8.85923182 12.17138915 7.50171620 6.09504312 8.43549697 6.55641748 5.59796412 15.60266620 5.00683508 6.67405656 7.83667258 3.89630923 6.03404836 15.74904680 5.48366519 3.28698754 16.42292058 5.28689024 2.71532951 13.76836554 8.13334244 7.64739340 16.39488796 1.18001786 3.57608524 15.73551614 1.52142336 6.33777715 14.54570557 7.41185369 4.24168320 17.83814245 5.10696829 5.53509035 17.95068692 0.94316735 1.12583203 2.52410082 1.88420595 2.93589287 1.71067795 0.87289326 5.99837362 2.57786641 1.98470838 7.71363187 1.67128782 5.71013478 0.85173191 2.54231139 6.65283402 2.60700560 1.68820776 5.71276877 5.72099103 2.54868395 6.70631776 7.45708556 1.67235448 5.96915460 2.28412093 13.20733633 0.78244229 0.17657750 14.48510542 7.52794811 8.40422947 16.32371607 1.42918665 2.62807828 15.76173851 1.01590266 6.03417113 15.32662839 8.10656154 4.90836697 17.96506824 5.38498427 5.43635720 18.87331019 3.60828876 6.62118982 16.47304176 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 1352 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4223733E+04 (-0.2387640E+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 = 46139.90794363 -Hartree energ DENC = -76245.77997787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90475003 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00862073 eigenvalues EBANDS = -1943.36854435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.73270857 eV energy without entropy = 4223.72408784 energy(sigma->0) = 4223.72983499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4654072E+04 (-0.4555549E+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 = 46139.90794363 -Hartree energ DENC = -76245.77997787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90475003 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02020060 eigenvalues EBANDS = -6597.45209097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.33925817 eV energy without entropy = -430.35945877 energy(sigma->0) = -430.34599171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126740E+03 (-0.5105107E+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 = 46139.90794363 -Hartree energ DENC = -76245.77997787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90475003 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18821793 eigenvalues EBANDS = -7110.29407300 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.01322288 eV energy without entropy = -943.20144081 energy(sigma->0) = -943.07596219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222694E+02 (-0.1218195E+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 = 46139.90794363 -Hartree energ DENC = -76245.77997787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90475003 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19209626 eigenvalues EBANDS = -7122.52489004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.24016159 eV energy without entropy = -955.43225784 energy(sigma->0) = -955.30419367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4026203E+00 (-0.4020854E+00) number of electron 560.0000387 magnetization augmentation part 51.8784711 magnetization Broyden mixing: rms(total) = 0.81250E+01 rms(broyden)= 0.81193E+01 rms(prec ) = 0.84375E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -76245.77997787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90475003 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19193000 eigenvalues EBANDS = -7122.92734411 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.64278192 eV energy without entropy = -955.83471192 energy(sigma->0) = -955.70675859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079955E+03 (-0.4715760E+02) number of electron 560.0000327 magnetization augmentation part 42.2382293 magnetization Broyden mixing: rms(total) = 0.37619E+01 rms(broyden)= 0.37596E+01 rms(prec ) = 0.37954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -77570.40176023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.75525665 PAW double counting = 45906.12410267 -45509.48908764 entropy T*S EENTRO = 0.06579937 eigenvalues EBANDS = -5750.32665815 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64723271 eV energy without entropy = -847.71303208 energy(sigma->0) = -847.66916583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5607052E+00 (-0.1467089E+01) number of electron 560.0000325 magnetization augmentation part 41.5566135 magnetization Broyden mixing: rms(total) = 0.14757E+01 rms(broyden)= 0.14755E+01 rms(prec ) = 0.15060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 1.2838 1.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -77790.04021055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.89676555 PAW double counting = 65529.12241680 -65132.16587426 entropy T*S EENTRO = 0.10710058 eigenvalues EBANDS = -5541.63184024 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08652750 eV energy without entropy = -847.19362808 energy(sigma->0) = -847.12222769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.3454465E+00 (-0.1667258E+00) number of electron 560.0000327 magnetization augmentation part 41.7723223 magnetization Broyden mixing: rms(total) = 0.60553E+00 rms(broyden)= 0.60545E+00 rms(prec ) = 0.62414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 1.0725 1.0725 2.3629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -77906.09690335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.93591572 PAW double counting = 75842.88938173 -75445.96210480 entropy T*S EENTRO = 0.05340504 eigenvalues EBANDS = -5429.18588998 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.74108102 eV energy without entropy = -846.79448606 energy(sigma->0) = -846.75888270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.1006733E+00 (-0.6651567E-01) number of electron 560.0000328 magnetization augmentation part 41.7020064 magnetization Broyden mixing: rms(total) = 0.12804E+00 rms(broyden)= 0.12797E+00 rms(prec ) = 0.14247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 2.4748 1.2063 1.0937 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78024.84235613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20331436 PAW double counting = 83020.53709180 -82624.17447302 entropy T*S EENTRO = 0.08065478 eigenvalues EBANDS = -5315.06975415 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64040773 eV energy without entropy = -846.72106251 energy(sigma->0) = -846.66729266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3159636E-01 (-0.1218683E-01) number of electron 560.0000327 magnetization augmentation part 41.6643501 magnetization Broyden mixing: rms(total) = 0.96707E-01 rms(broyden)= 0.96525E-01 rms(prec ) = 0.11247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 2.4943 1.3747 1.0253 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78057.32031534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16820075 PAW double counting = 83203.66716423 -82807.30913414 entropy T*S EENTRO = 0.13278718 eigenvalues EBANDS = -5283.57262867 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60881137 eV energy without entropy = -846.74159855 energy(sigma->0) = -846.65307377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.2235643E-02 (-0.1317360E-01) number of electron 560.0000326 magnetization augmentation part 41.6692462 magnetization Broyden mixing: rms(total) = 0.11758E+00 rms(broyden)= 0.11704E+00 rms(prec ) = 0.13891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 2.5521 1.1476 1.1476 0.9975 0.9975 0.4263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78066.00170841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30023951 PAW double counting = 82991.54298091 -82595.12101663 entropy T*S EENTRO = 0.13724659 eigenvalues EBANDS = -5275.08943232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60657573 eV energy without entropy = -846.74382233 energy(sigma->0) = -846.65232460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3804 total energy-change (2. order) :-0.1025738E-02 (-0.2279075E-01) number of electron 560.0000327 magnetization augmentation part 41.6725351 magnetization Broyden mixing: rms(total) = 0.82645E-01 rms(broyden)= 0.81897E-01 rms(prec ) = 0.10540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 2.5547 1.4719 1.0539 1.0539 1.0572 0.4145 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78075.93238089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40170514 PAW double counting = 83069.43210980 -82672.99743934 entropy T*S EENTRO = 0.12694324 eigenvalues EBANDS = -5265.26365403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60760147 eV energy without entropy = -846.73454471 energy(sigma->0) = -846.64991588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.1783051E-01 (-0.3348763E-02) number of electron 560.0000326 magnetization augmentation part 41.6690576 magnetization Broyden mixing: rms(total) = 0.56356E-01 rms(broyden)= 0.55949E-01 rms(prec ) = 0.69212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 2.5421 1.9985 1.0029 1.0029 0.9639 0.9639 0.2981 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78085.48893350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49876583 PAW double counting = 82866.77919951 -82470.30423121 entropy T*S EENTRO = 0.14612397 eigenvalues EBANDS = -5255.84581017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58977096 eV energy without entropy = -846.73589493 energy(sigma->0) = -846.63847895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.5600638E-02 (-0.1472300E-02) number of electron 560.0000326 magnetization augmentation part 41.6652207 magnetization Broyden mixing: rms(total) = 0.32431E-01 rms(broyden)= 0.31885E-01 rms(prec ) = 0.44762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 2.5140 2.5140 0.9869 0.9869 1.0460 1.0460 0.7234 0.2859 0.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78097.72118029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61640866 PAW double counting = 82647.81703600 -82251.29700626 entropy T*S EENTRO = 0.14699508 eigenvalues EBANDS = -5243.77153812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58417032 eV energy without entropy = -846.73116540 energy(sigma->0) = -846.63316868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.2691054E-04 (-0.1070354E-02) number of electron 560.0000326 magnetization augmentation part 41.6636253 magnetization Broyden mixing: rms(total) = 0.41672E-01 rms(broyden)= 0.41594E-01 rms(prec ) = 0.54879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1135 2.4954 2.4954 1.1241 1.1241 1.0366 1.0366 0.8075 0.4155 0.3001 0.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78110.64936930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68901874 PAW double counting = 82491.66934223 -82095.10777831 entropy T*S EENTRO = 0.14884362 eigenvalues EBANDS = -5230.95931501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58414341 eV energy without entropy = -846.73298703 energy(sigma->0) = -846.63375795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.1850975E-02 (-0.7758641E-03) number of electron 560.0000326 magnetization augmentation part 41.6648228 magnetization Broyden mixing: rms(total) = 0.15959E-01 rms(broyden)= 0.15731E-01 rms(prec ) = 0.23090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1175 2.5961 2.3772 1.3347 1.3347 1.0271 1.0271 0.7903 0.7903 0.4229 0.2959 0.2959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78116.27304850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70237662 PAW double counting = 82495.41450032 -82098.84503673 entropy T*S EENTRO = 0.14941457 eigenvalues EBANDS = -5225.35561335 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58229243 eV energy without entropy = -846.73170701 energy(sigma->0) = -846.63209729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) :-0.1630819E-02 (-0.2562294E-03) number of electron 560.0000326 magnetization augmentation part 41.6655468 magnetization Broyden mixing: rms(total) = 0.10574E-01 rms(broyden)= 0.10457E-01 rms(prec ) = 0.16954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 2.7995 2.4477 1.2933 1.2933 1.0406 1.0406 0.9492 0.9492 0.7167 0.4123 0.2965 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78124.61786455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73304909 PAW double counting = 82497.75509735 -82101.17803279 entropy T*S EENTRO = 0.14995098 eigenvalues EBANDS = -5217.05123795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58392325 eV energy without entropy = -846.73387423 energy(sigma->0) = -846.63390691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.2467186E-02 (-0.1682981E-03) number of electron 560.0000326 magnetization augmentation part 41.6661134 magnetization Broyden mixing: rms(total) = 0.79943E-02 rms(broyden)= 0.79642E-02 rms(prec ) = 0.11796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1716 3.3231 2.5435 1.4899 1.3020 1.3020 1.0604 0.8503 0.8503 0.7507 0.7507 0.4146 0.2965 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78134.19241625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76873622 PAW double counting = 82482.45738734 -82085.86907880 entropy T*S EENTRO = 0.15176617 eigenvalues EBANDS = -5207.52789973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58639044 eV energy without entropy = -846.73815661 energy(sigma->0) = -846.63697916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3257636E-02 (-0.1639560E-03) number of electron 560.0000326 magnetization augmentation part 41.6658727 magnetization Broyden mixing: rms(total) = 0.83982E-02 rms(broyden)= 0.83646E-02 rms(prec ) = 0.11295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2019 3.8329 2.5724 1.9632 1.1705 1.1705 1.0283 0.8610 0.8610 0.8953 0.8953 0.5713 0.4117 0.2964 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78141.98105647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79330726 PAW double counting = 82472.29852466 -82075.70515471 entropy T*S EENTRO = 0.15240061 eigenvalues EBANDS = -5199.77278405 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58964808 eV energy without entropy = -846.74204869 energy(sigma->0) = -846.64044828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2087412E-02 (-0.7417200E-04) number of electron 560.0000326 magnetization augmentation part 41.6655041 magnetization Broyden mixing: rms(total) = 0.51835E-02 rms(broyden)= 0.51590E-02 rms(prec ) = 0.64797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 4.2101 2.5955 2.1044 1.2085 1.2085 1.0582 0.9867 0.9867 0.7910 0.7910 0.8089 0.5485 0.2964 0.2964 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78145.83446470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80011354 PAW double counting = 82490.47967609 -82093.88889428 entropy T*S EENTRO = 0.15218690 eigenvalues EBANDS = -5195.92546766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59173549 eV energy without entropy = -846.74392239 energy(sigma->0) = -846.64246445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1731158E-02 (-0.2819912E-04) number of electron 560.0000326 magnetization augmentation part 41.6650765 magnetization Broyden mixing: rms(total) = 0.32531E-02 rms(broyden)= 0.32428E-02 rms(prec ) = 0.41507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 4.8529 2.6590 2.1186 1.4271 1.4271 1.1132 1.0092 1.0092 0.8482 0.8482 0.7785 0.7785 0.5337 0.2964 0.2964 0.4115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78148.62366764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80541119 PAW double counting = 82506.67477161 -82110.08694400 entropy T*S EENTRO = 0.15235848 eigenvalues EBANDS = -5193.14051091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59346665 eV energy without entropy = -846.74582512 energy(sigma->0) = -846.64425281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.1462822E-02 (-0.1194639E-04) number of electron 560.0000326 magnetization augmentation part 41.6645692 magnetization Broyden mixing: rms(total) = 0.23456E-02 rms(broyden)= 0.23373E-02 rms(prec ) = 0.29636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 5.7248 2.7380 2.4456 1.3400 1.3400 1.3136 0.8784 0.8784 0.9750 0.9750 0.7723 0.7723 0.7974 0.2964 0.2964 0.4113 0.5372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78150.75549984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80871334 PAW double counting = 82518.85607488 -82122.27161968 entropy T*S EENTRO = 0.15245427 eigenvalues EBANDS = -5191.01016705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59492947 eV energy without entropy = -846.74738373 energy(sigma->0) = -846.64574756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.6464901E-03 (-0.5431368E-05) number of electron 560.0000326 magnetization augmentation part 41.6646020 magnetization Broyden mixing: rms(total) = 0.17047E-02 rms(broyden)= 0.17023E-02 rms(prec ) = 0.21801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 6.3131 2.8201 2.4834 1.8570 1.2496 1.2496 0.8731 0.8731 0.9092 0.9092 0.8923 0.8923 0.7865 0.7865 0.2964 0.2964 0.4115 0.5368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78151.73481700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80849968 PAW double counting = 82527.20302547 -82130.62002239 entropy T*S EENTRO = 0.15230867 eigenvalues EBANDS = -5190.02968501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59557596 eV energy without entropy = -846.74788463 energy(sigma->0) = -846.64634551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3467404E-03 (-0.2813154E-05) number of electron 560.0000326 magnetization augmentation part 41.6646860 magnetization Broyden mixing: rms(total) = 0.89903E-03 rms(broyden)= 0.88593E-03 rms(prec ) = 0.11749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 6.9488 2.9947 2.5112 1.8895 1.3989 1.3989 1.0190 0.9251 0.9251 0.8699 0.8301 0.8301 0.8185 0.8185 0.7497 0.2964 0.2964 0.4115 0.5350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78152.15830281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80773055 PAW double counting = 82526.11951463 -82129.53654283 entropy T*S EENTRO = 0.15232614 eigenvalues EBANDS = -5189.60576300 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59592270 eV energy without entropy = -846.74824884 energy(sigma->0) = -846.64669808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2128185E-03 (-0.1135620E-05) number of electron 560.0000326 magnetization augmentation part 41.6646890 magnetization Broyden mixing: rms(total) = 0.64276E-03 rms(broyden)= 0.63958E-03 rms(prec ) = 0.84405E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 7.3654 3.1346 2.5045 2.0504 2.0504 1.1469 1.1469 1.1225 1.1225 0.8950 0.8950 0.9449 0.7798 0.7798 0.7031 0.7031 0.2964 0.2964 0.4115 0.5345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78152.37033887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80703038 PAW double counting = 82525.51460439 -82128.93182172 entropy T*S EENTRO = 0.15224012 eigenvalues EBANDS = -5189.39296442 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59613552 eV energy without entropy = -846.74837563 energy(sigma->0) = -846.64688222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1322433E-03 (-0.9338265E-06) number of electron 560.0000326 magnetization augmentation part 41.6646983 magnetization Broyden mixing: rms(total) = 0.28117E-03 rms(broyden)= 0.27921E-03 rms(prec ) = 0.37094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 7.8276 3.6207 2.7075 2.3741 1.8862 1.2752 1.2752 0.8978 0.8978 0.9736 0.9736 1.0270 1.0270 0.7727 0.7727 0.2964 0.2964 0.6886 0.6886 0.4115 0.5342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78152.46288656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80721997 PAW double counting = 82523.26879386 -82126.68565959 entropy T*S EENTRO = 0.15217715 eigenvalues EBANDS = -5189.30102719 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59626776 eV energy without entropy = -846.74844491 energy(sigma->0) = -846.64699348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4772640E-04 (-0.4943106E-06) number of electron 560.0000326 magnetization augmentation part 41.6647225 magnetization Broyden mixing: rms(total) = 0.27674E-03 rms(broyden)= 0.27547E-03 rms(prec ) = 0.33442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 7.8462 3.9268 2.6992 2.2806 2.2806 1.3251 1.3251 0.8889 0.8889 0.9946 0.9946 1.0334 1.0334 0.2964 0.2964 0.7611 0.7611 0.7981 0.6987 0.6987 0.4115 0.5343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78152.46546830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80722413 PAW double counting = 82522.57303214 -82125.98967111 entropy T*S EENTRO = 0.15212910 eigenvalues EBANDS = -5189.29867606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59631549 eV energy without entropy = -846.74844458 energy(sigma->0) = -846.64702518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1162416E-04 (-0.2153117E-06) number of electron 560.0000326 magnetization augmentation part 41.6647116 magnetization Broyden mixing: rms(total) = 0.18302E-03 rms(broyden)= 0.18208E-03 rms(prec ) = 0.20917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 7.8447 4.0509 2.6788 2.3892 2.3892 1.3327 1.3327 0.9769 0.9769 0.8927 0.8927 1.0425 1.0425 0.2964 0.2964 0.7530 0.7530 0.7566 0.7566 0.7288 0.7288 0.4115 0.5345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78152.45175499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80727779 PAW double counting = 82522.71039277 -82126.12700144 entropy T*S EENTRO = 0.15209217 eigenvalues EBANDS = -5189.31244803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59632711 eV energy without entropy = -846.74841929 energy(sigma->0) = -846.64702450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3315741E-05 (-0.7096518E-07) number of electron 560.0000326 magnetization augmentation part 41.6647116 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.90794363 -Hartree energ DENC = -78152.44350353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80726502 PAW double counting = 82522.66084607 -82126.07742371 entropy T*S EENTRO = 0.15208045 eigenvalues EBANDS = -5189.32070934 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59633043 eV energy without entropy = -846.74841087 energy(sigma->0) = -846.64702391 -------------------------------------------------------------------------------------------------------- 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 -90.0878 2 -90.1081 3 -90.1475 4 -89.9224 5 -89.9656 6 -90.1057 7 -90.2648 8 -90.0491 9 -90.0639 10 -89.5898 11 -89.9220 12 -90.2058 13 -90.1033 14 -89.9968 15 -90.2118 16 -90.0705 17 -90.9562 18 -89.9262 19 -90.1784 20 -90.0757 21 -90.2449 22 -90.0068 23 -89.9993 24 -90.5234 25 -89.9272 26 -90.3253 27 -90.0873 28 -91.0742 29 -90.6446 30 -90.4066 31 -90.1326 32 -75.4769 33 -76.0647 34 -75.9844 35 -76.0236 36 -76.4711 37 -75.9486 38 -75.9794 39 -75.6460 40 -75.9879 41 -76.1206 42 -76.0091 43 -75.7400 44 -75.9689 45 -76.2314 46 -75.9460 47 -76.4780 48 -75.4597 49 -75.9379 50 -75.9391 51 -75.7889 52 -76.4581 53 -76.0693 54 -75.9958 55 -76.1129 56 -75.9954 57 -76.0803 58 -76.0052 59 -76.1462 60 -75.9409 61 -75.9149 62 -76.3258 63 -75.4658 64 -76.2468 65 -75.9478 66 -76.6947 67 -76.5043 68 -76.1948 69 -75.9506 70 -76.3826 71 -76.0088 72 -76.1935 73 -76.0021 74 -76.3341 75 -76.0088 76 -76.5138 77 -76.0582 78 -76.2089 79 -75.4640 80 -75.8676 81 -75.9305 82 -76.3868 83 -76.5094 84 -75.9816 85 -75.9797 86 -76.7050 87 -76.0191 88 -76.3126 89 -76.0150 90 -76.2298 91 -75.9471 92 -75.9948 93 -75.9574 94 -75.7432 95 -76.2389 96 -76.2178 97 -76.1515 98 -76.1372 99 -75.7263 100 -75.7839 101 -75.9703 102 -38.9566 103 -40.7021 104 -38.9699 105 -40.6812 106 -38.9390 107 -40.7295 108 -38.9575 109 -40.7358 110 -40.2138 111 -40.1999 112 -40.4224 113 -39.9981 114 -39.7498 115 -40.1160 116 -40.3300 117 -39.9520 E-fermi : -2.3069 XC(G=0): -6.1315 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1941 2.00000 2 -21.6779 2.00000 3 -21.6214 2.00000 4 -21.5228 2.00000 5 -21.4911 2.00000 6 -21.3711 2.00000 7 -21.3667 2.00000 8 -21.3476 2.00000 9 -21.3169 2.00000 10 -21.2742 2.00000 11 -21.2667 2.00000 12 -21.2498 2.00000 13 -21.1690 2.00000 14 -21.1108 2.00000 15 -20.9981 2.00000 16 -20.9528 2.00000 17 -20.9175 2.00000 18 -20.9021 2.00000 19 -20.8098 2.00000 20 -20.8037 2.00000 21 -20.7701 2.00000 22 -20.7637 2.00000 23 -20.7504 2.00000 24 -20.6841 2.00000 25 -20.5769 2.00000 26 -20.5152 2.00000 27 -20.4385 2.00000 28 -20.3975 2.00000 29 -20.3347 2.00000 30 -20.3197 2.00000 31 -20.3104 2.00000 32 -20.2757 2.00000 33 -20.2398 2.00000 34 -20.1775 2.00000 35 -20.1639 2.00000 36 -20.1180 2.00000 37 -20.0954 2.00000 38 -20.0675 2.00000 39 -20.0542 2.00000 40 -20.0219 2.00000 41 -19.9870 2.00000 42 -19.9337 2.00000 43 -19.9162 2.00000 44 -19.9125 2.00000 45 -19.8705 2.00000 46 -19.8391 2.00000 47 -19.8230 2.00000 48 -19.7916 2.00000 49 -19.7782 2.00000 50 -19.7345 2.00000 51 -19.7288 2.00000 52 -19.7161 2.00000 53 -19.7010 2.00000 54 -19.6859 2.00000 55 -19.6670 2.00000 56 -19.6637 2.00000 57 -19.6512 2.00000 58 -19.6421 2.00000 59 -19.6377 2.00000 60 -19.6363 2.00000 61 -19.6256 2.00000 62 -19.6188 2.00000 63 -19.6152 2.00000 64 -19.5957 2.00000 65 -19.5816 2.00000 66 -19.5688 2.00000 67 -19.5527 2.00000 68 -19.5486 2.00000 69 -19.5435 2.00000 70 -19.4001 2.00000 71 -11.5244 2.00000 72 -11.0918 2.00000 73 -11.0075 2.00000 74 -10.7621 2.00000 75 -10.7488 2.00000 76 -10.7093 2.00000 77 -10.6916 2.00000 78 -10.6489 2.00000 79 -10.6215 2.00000 80 -10.4764 2.00000 81 -10.3241 2.00000 82 -9.9678 2.00000 83 -9.9527 2.00000 84 -9.8784 2.00000 85 -9.7733 2.00000 86 -9.7592 2.00000 87 -9.7402 2.00000 88 -9.6814 2.00000 89 -9.6666 2.00000 90 -9.5726 2.00000 91 -9.5572 2.00000 92 -9.2418 2.00000 93 -8.9974 2.00000 94 -8.9001 2.00000 95 -8.8591 2.00000 96 -8.7970 2.00000 97 -8.7399 2.00000 98 -8.7160 2.00000 99 -8.6173 2.00000 100 -8.5668 2.00000 101 -8.5378 2.00000 102 -8.4985 2.00000 103 -8.4013 2.00000 104 -8.3442 2.00000 105 -8.2934 2.00000 106 -8.2264 2.00000 107 -8.1586 2.00000 108 -8.1097 2.00000 109 -8.0282 2.00000 110 -8.0192 2.00000 111 -8.0071 2.00000 112 -7.9889 2.00000 113 -7.8959 2.00000 114 -7.8802 2.00000 115 -7.8679 2.00000 116 -7.8273 2.00000 117 -7.8157 2.00000 118 -7.7998 2.00000 119 -7.7389 2.00000 120 -7.7145 2.00000 121 -7.6890 2.00000 122 -7.6425 2.00000 123 -7.6400 2.00000 124 -7.6018 2.00000 125 -7.5527 2.00000 126 -7.5283 2.00000 127 -7.5058 2.00000 128 -7.4754 2.00000 129 -7.4521 2.00000 130 -7.4168 2.00000 131 -7.3947 2.00000 132 -7.3874 2.00000 133 -7.3416 2.00000 134 -7.3292 2.00000 135 -7.3284 2.00000 136 -7.2304 2.00000 137 -7.1868 2.00000 138 -7.1597 2.00000 139 -6.9636 2.00000 140 -6.8625 2.00000 141 -6.7122 2.00000 142 -6.3488 2.00000 143 -6.0536 2.00000 144 -5.8082 2.00000 145 -5.7406 2.00000 146 -5.6628 2.00000 147 -5.6514 2.00000 148 -5.5756 2.00000 149 -5.4915 2.00000 150 -5.4621 2.00000 151 -5.4140 2.00000 152 -5.4006 2.00000 153 -5.3790 2.00000 154 -5.3437 2.00000 155 -5.3296 2.00000 156 -5.2804 2.00000 157 -5.2669 2.00000 158 -5.2650 2.00000 159 -5.2394 2.00000 160 -5.2085 2.00000 161 -5.1866 2.00000 162 -5.1473 2.00000 163 -5.1319 2.00000 164 -5.1214 2.00000 165 -5.1047 2.00000 166 -5.0795 2.00000 167 -5.0241 2.00000 168 -4.9893 2.00000 169 -4.9559 2.00000 170 -4.9246 2.00000 171 -4.9020 2.00000 172 -4.8818 2.00000 173 -4.8718 2.00000 174 -4.8294 2.00000 175 -4.8208 2.00000 176 -4.8032 2.00000 177 -4.7755 2.00000 178 -4.7525 2.00000 179 -4.7049 2.00000 180 -4.6940 2.00000 181 -4.6636 2.00000 182 -4.6398 2.00000 183 -4.6320 2.00000 184 -4.6147 2.00000 185 -4.5781 2.00000 186 -4.5574 2.00000 187 -4.5400 2.00000 188 -4.5332 2.00000 189 -4.5304 2.00000 190 -4.5107 2.00000 191 -4.4890 2.00000 192 -4.4352 2.00000 193 -4.4253 2.00000 194 -4.4099 2.00000 195 -4.3968 2.00000 196 -4.3868 2.00000 197 -4.3383 2.00000 198 -4.3297 2.00000 199 -4.3212 2.00000 200 -4.2680 2.00000 201 -4.2398 2.00000 202 -4.2012 2.00000 203 -4.1752 2.00000 204 -4.1534 2.00000 205 -4.1386 2.00000 206 -4.1226 2.00000 207 -4.1080 2.00000 208 -4.0722 2.00000 209 -4.0580 2.00000 210 -4.0396 2.00000 211 -4.0310 2.00000 212 -4.0088 2.00000 213 -3.9708 2.00000 214 -3.9020 2.00000 215 -3.8751 2.00000 216 -3.8592 2.00000 217 -3.8336 2.00000 218 -3.8046 2.00000 219 -3.7775 2.00000 220 -3.7673 2.00000 221 -3.7580 2.00000 222 -3.7244 2.00000 223 -3.7014 2.00000 224 -3.6798 2.00000 225 -3.6542 2.00000 226 -3.6212 2.00000 227 -3.6085 2.00000 228 -3.5868 2.00000 229 -3.5806 2.00000 230 -3.5677 2.00000 231 -3.5568 2.00000 232 -3.5467 2.00000 233 -3.5333 2.00000 234 -3.4814 2.00000 235 -3.4703 2.00000 236 -3.4202 2.00000 237 -3.4084 2.00000 238 -3.3998 2.00000 239 -3.3734 2.00000 240 -3.3642 2.00000 241 -3.3556 2.00000 242 -3.3101 2.00000 243 -3.2944 2.00000 244 -3.2718 2.00000 245 -3.2457 2.00000 246 -3.2121 2.00000 247 -3.1855 2.00000 248 -3.1615 2.00000 249 -3.1517 2.00000 250 -3.1451 2.00000 251 -3.1199 2.00000 252 -3.1043 2.00000 253 -3.0797 2.00000 254 -3.0420 2.00000 255 -3.0211 2.00001 256 -2.9997 2.00001 257 -2.9921 2.00001 258 -2.9607 2.00004 259 -2.9582 2.00004 260 -2.9402 2.00007 261 -2.9292 2.00010 262 -2.8981 2.00024 263 -2.8795 2.00039 264 -2.8535 2.00077 265 -2.8459 2.00093 266 -2.7987 2.00277 267 -2.7503 2.00745 268 -2.7254 2.01171 269 -2.6935 2.01973 270 -2.6583 2.03228 271 -2.6547 2.03373 272 -2.6013 2.05774 273 -2.5542 2.07087 274 -2.5477 2.07078 275 -2.5057 2.04902 276 -2.4899 2.02782 277 -2.4579 1.95533 278 -2.4312 1.85902 279 -2.4044 1.72661 280 -2.3969 1.68277 281 2.6968 -0.00000 282 3.1081 0.00000 283 3.6541 0.00000 284 4.0443 0.00000 285 4.3633 0.00000 286 4.3815 0.00000 287 4.4731 0.00000 288 4.5755 0.00000 289 4.6614 0.00000 290 4.8527 0.00000 291 4.9914 0.00000 292 5.0770 0.00000 293 5.1036 0.00000 294 5.2523 0.00000 295 5.2957 0.00000 296 5.3490 0.00000 297 5.3950 0.00000 298 5.4571 0.00000 299 5.5129 0.00000 300 5.5509 0.00000 301 5.5800 0.00000 302 5.7354 0.00000 303 5.7858 0.00000 304 5.8258 0.00000 305 5.8889 0.00000 306 5.9603 0.00000 307 6.0325 0.00000 308 6.1291 0.00000 309 6.1454 0.00000 310 6.2364 0.00000 311 6.2446 0.00000 312 6.2780 0.00000 313 6.3319 0.00000 314 6.3810 0.00000 315 6.4266 0.00000 316 6.4406 0.00000 317 6.4774 0.00000 318 6.4990 0.00000 319 6.5505 0.00000 320 6.5709 0.00000 321 6.6198 0.00000 322 6.6322 0.00000 323 6.6407 0.00000 324 6.7129 0.00000 325 6.7314 0.00000 326 6.7851 0.00000 327 6.7976 0.00000 328 6.8224 0.00000 329 6.8575 0.00000 330 6.8948 0.00000 331 6.9203 0.00000 332 6.9453 0.00000 333 6.9589 0.00000 334 7.0108 0.00000 335 7.0240 0.00000 336 7.0762 0.00000 337 7.1068 0.00000 338 7.1214 0.00000 339 7.1433 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1749 2.00000 2 -21.7166 2.00000 3 -21.5838 2.00000 4 -21.5271 2.00000 5 -21.4583 2.00000 6 -21.4414 2.00000 7 -21.4010 2.00000 8 -21.3353 2.00000 9 -21.2680 2.00000 10 -21.2588 2.00000 11 -21.2336 2.00000 12 -21.1882 2.00000 13 -21.1497 2.00000 14 -21.1358 2.00000 15 -21.1205 2.00000 16 -21.0773 2.00000 17 -21.0186 2.00000 18 -20.9658 2.00000 19 -20.7951 2.00000 20 -20.7724 2.00000 21 -20.7392 2.00000 22 -20.7164 2.00000 23 -20.6531 2.00000 24 -20.6169 2.00000 25 -20.4939 2.00000 26 -20.4753 2.00000 27 -20.4475 2.00000 28 -20.4239 2.00000 29 -20.4068 2.00000 30 -20.3652 2.00000 31 -20.2697 2.00000 32 -20.2356 2.00000 33 -20.1794 2.00000 34 -20.1761 2.00000 35 -20.1529 2.00000 36 -20.1453 2.00000 37 -20.1175 2.00000 38 -20.0600 2.00000 39 -20.0254 2.00000 40 -20.0092 2.00000 41 -19.9692 2.00000 42 -19.9313 2.00000 43 -19.9064 2.00000 44 -19.8846 2.00000 45 -19.8603 2.00000 46 -19.8454 2.00000 47 -19.8224 2.00000 48 -19.8127 2.00000 49 -19.7763 2.00000 50 -19.7617 2.00000 51 -19.7505 2.00000 52 -19.7193 2.00000 53 -19.7045 2.00000 54 -19.7007 2.00000 55 -19.6843 2.00000 56 -19.6637 2.00000 57 -19.6559 2.00000 58 -19.6469 2.00000 59 -19.6461 2.00000 60 -19.6378 2.00000 61 -19.6343 2.00000 62 -19.6295 2.00000 63 -19.6245 2.00000 64 -19.6084 2.00000 65 -19.5945 2.00000 66 -19.5697 2.00000 67 -19.5510 2.00000 68 -19.5498 2.00000 69 -19.5475 2.00000 70 -19.3970 2.00000 71 -11.2946 2.00000 72 -11.2031 2.00000 73 -10.9948 2.00000 74 -10.8950 2.00000 75 -10.8444 2.00000 76 -10.6803 2.00000 77 -10.5233 2.00000 78 -10.4910 2.00000 79 -10.4459 2.00000 80 -10.4074 2.00000 81 -10.3748 2.00000 82 -10.3327 2.00000 83 -10.2900 2.00000 84 -10.1725 2.00000 85 -9.8474 2.00000 86 -9.7933 2.00000 87 -9.7795 2.00000 88 -9.6627 2.00000 89 -9.3066 2.00000 90 -9.1578 2.00000 91 -9.1293 2.00000 92 -9.0555 2.00000 93 -9.0533 2.00000 94 -9.0211 2.00000 95 -8.9970 2.00000 96 -8.9157 2.00000 97 -8.8864 2.00000 98 -8.7863 2.00000 99 -8.7324 2.00000 100 -8.6860 2.00000 101 -8.5573 2.00000 102 -8.5033 2.00000 103 -8.3776 2.00000 104 -8.3404 2.00000 105 -8.2577 2.00000 106 -8.2184 2.00000 107 -8.1384 2.00000 108 -8.0751 2.00000 109 -8.0440 2.00000 110 -8.0167 2.00000 111 -8.0150 2.00000 112 -8.0050 2.00000 113 -7.9311 2.00000 114 -7.8651 2.00000 115 -7.8366 2.00000 116 -7.8186 2.00000 117 -7.8064 2.00000 118 -7.7665 2.00000 119 -7.7397 2.00000 120 -7.6957 2.00000 121 -7.6631 2.00000 122 -7.5972 2.00000 123 -7.5952 2.00000 124 -7.5537 2.00000 125 -7.5479 2.00000 126 -7.5291 2.00000 127 -7.5046 2.00000 128 -7.4825 2.00000 129 -7.4587 2.00000 130 -7.4401 2.00000 131 -7.4052 2.00000 132 -7.3846 2.00000 133 -7.3702 2.00000 134 -7.3424 2.00000 135 -7.3347 2.00000 136 -7.2796 2.00000 137 -7.2444 2.00000 138 -7.1989 2.00000 139 -6.9212 2.00000 140 -6.8580 2.00000 141 -6.6975 2.00000 142 -6.3976 2.00000 143 -5.9808 2.00000 144 -5.8461 2.00000 145 -5.7146 2.00000 146 -5.6944 2.00000 147 -5.6901 2.00000 148 -5.5676 2.00000 149 -5.5421 2.00000 150 -5.4413 2.00000 151 -5.4361 2.00000 152 -5.4050 2.00000 153 -5.3775 2.00000 154 -5.3541 2.00000 155 -5.3022 2.00000 156 -5.2698 2.00000 157 -5.2148 2.00000 158 -5.2121 2.00000 159 -5.1873 2.00000 160 -5.1772 2.00000 161 -5.1576 2.00000 162 -5.1271 2.00000 163 -5.1138 2.00000 164 -5.0799 2.00000 165 -5.0628 2.00000 166 -5.0590 2.00000 167 -5.0342 2.00000 168 -5.0118 2.00000 169 -4.9696 2.00000 170 -4.9574 2.00000 171 -4.9331 2.00000 172 -4.9174 2.00000 173 -4.9094 2.00000 174 -4.8883 2.00000 175 -4.8727 2.00000 176 -4.8298 2.00000 177 -4.8228 2.00000 178 -4.7480 2.00000 179 -4.7308 2.00000 180 -4.7039 2.00000 181 -4.6886 2.00000 182 -4.6570 2.00000 183 -4.6194 2.00000 184 -4.6003 2.00000 185 -4.5846 2.00000 186 -4.5562 2.00000 187 -4.5511 2.00000 188 -4.5215 2.00000 189 -4.5049 2.00000 190 -4.4669 2.00000 191 -4.4608 2.00000 192 -4.4374 2.00000 193 -4.4169 2.00000 194 -4.3930 2.00000 195 -4.3814 2.00000 196 -4.3627 2.00000 197 -4.3217 2.00000 198 -4.2778 2.00000 199 -4.2694 2.00000 200 -4.2626 2.00000 201 -4.2404 2.00000 202 -4.1988 2.00000 203 -4.1689 2.00000 204 -4.1255 2.00000 205 -4.1088 2.00000 206 -4.0831 2.00000 207 -4.0772 2.00000 208 -4.0364 2.00000 209 -4.0302 2.00000 210 -4.0048 2.00000 211 -3.9880 2.00000 212 -3.9591 2.00000 213 -3.9513 2.00000 214 -3.9399 2.00000 215 -3.9207 2.00000 216 -3.8929 2.00000 217 -3.8666 2.00000 218 -3.8405 2.00000 219 -3.8000 2.00000 220 -3.7902 2.00000 221 -3.7753 2.00000 222 -3.7446 2.00000 223 -3.7336 2.00000 224 -3.7133 2.00000 225 -3.7023 2.00000 226 -3.6654 2.00000 227 -3.6587 2.00000 228 -3.6235 2.00000 229 -3.6083 2.00000 230 -3.5930 2.00000 231 -3.5666 2.00000 232 -3.5590 2.00000 233 -3.5479 2.00000 234 -3.5054 2.00000 235 -3.4930 2.00000 236 -3.4498 2.00000 237 -3.4328 2.00000 238 -3.4158 2.00000 239 -3.3928 2.00000 240 -3.3809 2.00000 241 -3.3311 2.00000 242 -3.2814 2.00000 243 -3.2513 2.00000 244 -3.2405 2.00000 245 -3.2328 2.00000 246 -3.1999 2.00000 247 -3.1651 2.00000 248 -3.1572 2.00000 249 -3.1451 2.00000 250 -3.1325 2.00000 251 -3.0968 2.00000 252 -3.0709 2.00000 253 -3.0527 2.00000 254 -3.0445 2.00000 255 -3.0152 2.00001 256 -2.9941 2.00001 257 -2.9757 2.00002 258 -2.9678 2.00003 259 -2.9381 2.00008 260 -2.9182 2.00014 261 -2.9121 2.00016 262 -2.8824 2.00036 263 -2.8640 2.00059 264 -2.8361 2.00118 265 -2.8113 2.00210 266 -2.7988 2.00277 267 -2.7594 2.00625 268 -2.7159 2.01377 269 -2.7084 2.01561 270 -2.6880 2.02142 271 -2.6077 2.05495 272 -2.5979 2.05919 273 -2.5821 2.06522 274 -2.5530 2.07090 275 -2.5258 2.06474 276 -2.4935 2.03349 277 -2.4913 2.03010 278 -2.4658 1.97746 279 -2.4485 1.92528 280 -2.4147 1.78181 281 2.9620 -0.00000 282 3.5210 0.00000 283 3.6065 0.00000 284 3.7910 0.00000 285 4.0436 0.00000 286 4.2267 0.00000 287 4.4509 0.00000 288 4.6486 0.00000 289 4.7036 0.00000 290 4.7292 0.00000 291 4.7818 0.00000 292 4.8898 0.00000 293 5.0568 0.00000 294 5.1175 0.00000 295 5.1817 0.00000 296 5.3065 0.00000 297 5.4769 0.00000 298 5.5712 0.00000 299 5.6369 0.00000 300 5.6480 0.00000 301 5.7669 0.00000 302 5.7945 0.00000 303 5.8345 0.00000 304 5.9212 0.00000 305 5.9663 0.00000 306 5.9978 0.00000 307 6.0429 0.00000 308 6.1210 0.00000 309 6.1835 0.00000 310 6.2186 0.00000 311 6.2226 0.00000 312 6.2529 0.00000 313 6.2943 0.00000 314 6.3496 0.00000 315 6.4322 0.00000 316 6.4617 0.00000 317 6.4849 0.00000 318 6.5537 0.00000 319 6.5980 0.00000 320 6.6173 0.00000 321 6.6690 0.00000 322 6.6920 0.00000 323 6.7042 0.00000 324 6.7565 0.00000 325 6.7728 0.00000 326 6.8039 0.00000 327 6.8297 0.00000 328 6.8537 0.00000 329 6.8751 0.00000 330 6.9043 0.00000 331 6.9303 0.00000 332 6.9451 0.00000 333 6.9760 0.00000 334 6.9889 0.00000 335 7.0206 0.00000 336 7.0391 0.00000 337 7.0627 0.00000 338 7.1181 0.00000 339 7.1501 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1819 2.00000 2 -21.6630 2.00000 3 -21.5772 2.00000 4 -21.5381 2.00000 5 -21.4918 2.00000 6 -21.4524 2.00000 7 -21.4320 2.00000 8 -21.2959 2.00000 9 -21.2377 2.00000 10 -21.2311 2.00000 11 -21.2197 2.00000 12 -21.2131 2.00000 13 -21.1858 2.00000 14 -21.1229 2.00000 15 -21.1102 2.00000 16 -21.1078 2.00000 17 -21.0964 2.00000 18 -20.9098 2.00000 19 -20.8279 2.00000 20 -20.7996 2.00000 21 -20.7553 2.00000 22 -20.6618 2.00000 23 -20.6363 2.00000 24 -20.5522 2.00000 25 -20.5077 2.00000 26 -20.4793 2.00000 27 -20.4562 2.00000 28 -20.4200 2.00000 29 -20.4010 2.00000 30 -20.3805 2.00000 31 -20.2982 2.00000 32 -20.2225 2.00000 33 -20.1989 2.00000 34 -20.1970 2.00000 35 -20.1905 2.00000 36 -20.1587 2.00000 37 -20.0876 2.00000 38 -20.0458 2.00000 39 -20.0214 2.00000 40 -19.9806 2.00000 41 -19.9614 2.00000 42 -19.9140 2.00000 43 -19.9112 2.00000 44 -19.8849 2.00000 45 -19.8716 2.00000 46 -19.8391 2.00000 47 -19.8112 2.00000 48 -19.7985 2.00000 49 -19.7667 2.00000 50 -19.7468 2.00000 51 -19.7244 2.00000 52 -19.7121 2.00000 53 -19.7046 2.00000 54 -19.6976 2.00000 55 -19.6734 2.00000 56 -19.6635 2.00000 57 -19.6594 2.00000 58 -19.6572 2.00000 59 -19.6476 2.00000 60 -19.6393 2.00000 61 -19.6192 2.00000 62 -19.6135 2.00000 63 -19.6082 2.00000 64 -19.6058 2.00000 65 -19.6035 2.00000 66 -19.5960 2.00000 67 -19.5934 2.00000 68 -19.5877 2.00000 69 -19.5648 2.00000 70 -19.3961 2.00000 71 -11.3216 2.00000 72 -11.2590 2.00000 73 -11.0314 2.00000 74 -10.9107 2.00000 75 -10.7085 2.00000 76 -10.6347 2.00000 77 -10.5324 2.00000 78 -10.4468 2.00000 79 -10.4174 2.00000 80 -10.3657 2.00000 81 -10.3583 2.00000 82 -10.3478 2.00000 83 -10.3069 2.00000 84 -10.2500 2.00000 85 -9.9144 2.00000 86 -9.8972 2.00000 87 -9.6803 2.00000 88 -9.6433 2.00000 89 -9.2728 2.00000 90 -9.1328 2.00000 91 -9.1236 2.00000 92 -9.0768 2.00000 93 -9.0393 2.00000 94 -9.0321 2.00000 95 -8.9766 2.00000 96 -8.9674 2.00000 97 -8.9070 2.00000 98 -8.7178 2.00000 99 -8.6370 2.00000 100 -8.4950 2.00000 101 -8.4535 2.00000 102 -8.4341 2.00000 103 -8.4171 2.00000 104 -8.3884 2.00000 105 -8.3660 2.00000 106 -8.2755 2.00000 107 -8.2639 2.00000 108 -8.2294 2.00000 109 -8.2038 2.00000 110 -8.0817 2.00000 111 -8.0052 2.00000 112 -7.9579 2.00000 113 -7.9350 2.00000 114 -7.8716 2.00000 115 -7.8396 2.00000 116 -7.8131 2.00000 117 -7.7836 2.00000 118 -7.7756 2.00000 119 -7.7183 2.00000 120 -7.6652 2.00000 121 -7.6420 2.00000 122 -7.6196 2.00000 123 -7.5858 2.00000 124 -7.5620 2.00000 125 -7.5559 2.00000 126 -7.5333 2.00000 127 -7.5259 2.00000 128 -7.5088 2.00000 129 -7.4595 2.00000 130 -7.4388 2.00000 131 -7.4162 2.00000 132 -7.3960 2.00000 133 -7.3902 2.00000 134 -7.3286 2.00000 135 -7.2866 2.00000 136 -7.2750 2.00000 137 -7.2390 2.00000 138 -7.1672 2.00000 139 -6.9618 2.00000 140 -6.8564 2.00000 141 -6.7178 2.00000 142 -6.3446 2.00000 143 -6.0086 2.00000 144 -5.8207 2.00000 145 -5.6688 2.00000 146 -5.6220 2.00000 147 -5.5110 2.00000 148 -5.4945 2.00000 149 -5.4869 2.00000 150 -5.4520 2.00000 151 -5.4129 2.00000 152 -5.4041 2.00000 153 -5.3798 2.00000 154 -5.3702 2.00000 155 -5.3479 2.00000 156 -5.3189 2.00000 157 -5.3020 2.00000 158 -5.2876 2.00000 159 -5.2216 2.00000 160 -5.2058 2.00000 161 -5.1776 2.00000 162 -5.1440 2.00000 163 -5.0946 2.00000 164 -5.0726 2.00000 165 -5.0422 2.00000 166 -5.0330 2.00000 167 -5.0165 2.00000 168 -4.9933 2.00000 169 -4.9506 2.00000 170 -4.9425 2.00000 171 -4.9241 2.00000 172 -4.9038 2.00000 173 -4.8926 2.00000 174 -4.8838 2.00000 175 -4.8224 2.00000 176 -4.7955 2.00000 177 -4.7761 2.00000 178 -4.7422 2.00000 179 -4.7358 2.00000 180 -4.7085 2.00000 181 -4.6875 2.00000 182 -4.6712 2.00000 183 -4.6432 2.00000 184 -4.6347 2.00000 185 -4.6006 2.00000 186 -4.5925 2.00000 187 -4.5746 2.00000 188 -4.5611 2.00000 189 -4.5346 2.00000 190 -4.5162 2.00000 191 -4.4864 2.00000 192 -4.4536 2.00000 193 -4.4292 2.00000 194 -4.4023 2.00000 195 -4.3917 2.00000 196 -4.3667 2.00000 197 -4.3333 2.00000 198 -4.3199 2.00000 199 -4.2778 2.00000 200 -4.2529 2.00000 201 -4.2079 2.00000 202 -4.1792 2.00000 203 -4.1396 2.00000 204 -4.1259 2.00000 205 -4.0933 2.00000 206 -4.0713 2.00000 207 -4.0703 2.00000 208 -4.0463 2.00000 209 -4.0368 2.00000 210 -4.0186 2.00000 211 -4.0002 2.00000 212 -3.9607 2.00000 213 -3.9381 2.00000 214 -3.9234 2.00000 215 -3.9129 2.00000 216 -3.9008 2.00000 217 -3.8507 2.00000 218 -3.8425 2.00000 219 -3.8223 2.00000 220 -3.7922 2.00000 221 -3.7674 2.00000 222 -3.7462 2.00000 223 -3.7380 2.00000 224 -3.7236 2.00000 225 -3.6706 2.00000 226 -3.6635 2.00000 227 -3.6617 2.00000 228 -3.6169 2.00000 229 -3.5930 2.00000 230 -3.5836 2.00000 231 -3.5437 2.00000 232 -3.5420 2.00000 233 -3.5214 2.00000 234 -3.4963 2.00000 235 -3.4461 2.00000 236 -3.4364 2.00000 237 -3.4227 2.00000 238 -3.4084 2.00000 239 -3.3448 2.00000 240 -3.3338 2.00000 241 -3.2991 2.00000 242 -3.2756 2.00000 243 -3.2550 2.00000 244 -3.2360 2.00000 245 -3.2091 2.00000 246 -3.1970 2.00000 247 -3.1873 2.00000 248 -3.1786 2.00000 249 -3.1473 2.00000 250 -3.1351 2.00000 251 -3.1292 2.00000 252 -3.1058 2.00000 253 -3.0853 2.00000 254 -3.0639 2.00000 255 -3.0480 2.00000 256 -3.0394 2.00000 257 -3.0037 2.00001 258 -2.9802 2.00002 259 -2.9638 2.00003 260 -2.9446 2.00006 261 -2.9026 2.00021 262 -2.8859 2.00033 263 -2.8639 2.00059 264 -2.8502 2.00083 265 -2.8151 2.00192 266 -2.7966 2.00290 267 -2.7755 2.00453 268 -2.7366 2.00961 269 -2.7171 2.01352 270 -2.6710 2.02730 271 -2.6190 2.04977 272 -2.6058 2.05576 273 -2.5999 2.05833 274 -2.5443 2.07046 275 -2.5214 2.06221 276 -2.5073 2.05068 277 -2.4535 1.94179 278 -2.4312 1.85882 279 -2.4282 1.84580 280 -2.4175 1.79586 281 3.1877 0.00000 282 3.3650 0.00000 283 3.5827 0.00000 284 3.6026 0.00000 285 4.0986 0.00000 286 4.2265 0.00000 287 4.3723 0.00000 288 4.6207 0.00000 289 4.6623 0.00000 290 4.7051 0.00000 291 4.8745 0.00000 292 4.8947 0.00000 293 5.1049 0.00000 294 5.1614 0.00000 295 5.2922 0.00000 296 5.3534 0.00000 297 5.5114 0.00000 298 5.5906 0.00000 299 5.6462 0.00000 300 5.6681 0.00000 301 5.7310 0.00000 302 5.7415 0.00000 303 5.7872 0.00000 304 5.8420 0.00000 305 5.9060 0.00000 306 5.9610 0.00000 307 5.9943 0.00000 308 6.0776 0.00000 309 6.1537 0.00000 310 6.1893 0.00000 311 6.2630 0.00000 312 6.2754 0.00000 313 6.2998 0.00000 314 6.4133 0.00000 315 6.4445 0.00000 316 6.4825 0.00000 317 6.5030 0.00000 318 6.5179 0.00000 319 6.5502 0.00000 320 6.5771 0.00000 321 6.6521 0.00000 322 6.6806 0.00000 323 6.6892 0.00000 324 6.7363 0.00000 325 6.7757 0.00000 326 6.7882 0.00000 327 6.8524 0.00000 328 6.8799 0.00000 329 6.9123 0.00000 330 6.9281 0.00000 331 6.9572 0.00000 332 6.9777 0.00000 333 7.0147 0.00000 334 7.0224 0.00000 335 7.0622 0.00000 336 7.1038 0.00000 337 7.1111 0.00000 338 7.1463 0.00000 339 7.1668 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1641 2.00000 2 -21.6825 2.00000 3 -21.5463 2.00000 4 -21.5060 2.00000 5 -21.4592 2.00000 6 -21.4260 2.00000 7 -21.4055 2.00000 8 -21.3810 2.00000 9 -21.3734 2.00000 10 -21.3356 2.00000 11 -21.2814 2.00000 12 -21.2169 2.00000 13 -21.1646 2.00000 14 -21.0949 2.00000 15 -21.0768 2.00000 16 -21.0438 2.00000 17 -20.9442 2.00000 18 -20.9170 2.00000 19 -20.8896 2.00000 20 -20.7995 2.00000 21 -20.7589 2.00000 22 -20.7398 2.00000 23 -20.6573 2.00000 24 -20.5742 2.00000 25 -20.5352 2.00000 26 -20.5040 2.00000 27 -20.4335 2.00000 28 -20.3950 2.00000 29 -20.3349 2.00000 30 -20.3025 2.00000 31 -20.2680 2.00000 32 -20.2172 2.00000 33 -20.1981 2.00000 34 -20.1716 2.00000 35 -20.1354 2.00000 36 -20.0873 2.00000 37 -20.0330 2.00000 38 -20.0167 2.00000 39 -20.0067 2.00000 40 -20.0007 2.00000 41 -19.9909 2.00000 42 -19.9734 2.00000 43 -19.9287 2.00000 44 -19.9216 2.00000 45 -19.8706 2.00000 46 -19.8298 2.00000 47 -19.8233 2.00000 48 -19.8059 2.00000 49 -19.7791 2.00000 50 -19.7746 2.00000 51 -19.7401 2.00000 52 -19.7121 2.00000 53 -19.7044 2.00000 54 -19.7009 2.00000 55 -19.6793 2.00000 56 -19.6697 2.00000 57 -19.6638 2.00000 58 -19.6483 2.00000 59 -19.6464 2.00000 60 -19.6390 2.00000 61 -19.6376 2.00000 62 -19.6264 2.00000 63 -19.6193 2.00000 64 -19.6116 2.00000 65 -19.6006 2.00000 66 -19.5978 2.00000 67 -19.5940 2.00000 68 -19.5900 2.00000 69 -19.5816 2.00000 70 -19.3916 2.00000 71 -11.1546 2.00000 72 -11.0169 2.00000 73 -10.9521 2.00000 74 -10.9261 2.00000 75 -10.8977 2.00000 76 -10.7350 2.00000 77 -10.6836 2.00000 78 -10.6311 2.00000 79 -10.5770 2.00000 80 -10.5414 2.00000 81 -10.3447 2.00000 82 -10.2084 2.00000 83 -10.1874 2.00000 84 -10.1510 2.00000 85 -9.8146 2.00000 86 -9.7666 2.00000 87 -9.7230 2.00000 88 -9.5843 2.00000 89 -9.3663 2.00000 90 -9.2888 2.00000 91 -9.2344 2.00000 92 -9.1266 2.00000 93 -9.0234 2.00000 94 -8.9516 2.00000 95 -8.9221 2.00000 96 -8.8205 2.00000 97 -8.7490 2.00000 98 -8.6213 2.00000 99 -8.6194 2.00000 100 -8.6031 2.00000 101 -8.5618 2.00000 102 -8.4469 2.00000 103 -8.4383 2.00000 104 -8.4176 2.00000 105 -8.3626 2.00000 106 -8.3258 2.00000 107 -8.2939 2.00000 108 -8.2653 2.00000 109 -8.2313 2.00000 110 -8.0869 2.00000 111 -8.0010 2.00000 112 -7.9666 2.00000 113 -7.9025 2.00000 114 -7.8973 2.00000 115 -7.7588 2.00000 116 -7.7488 2.00000 117 -7.7455 2.00000 118 -7.7186 2.00000 119 -7.7092 2.00000 120 -7.6759 2.00000 121 -7.6558 2.00000 122 -7.6281 2.00000 123 -7.6126 2.00000 124 -7.5816 2.00000 125 -7.5476 2.00000 126 -7.5160 2.00000 127 -7.5012 2.00000 128 -7.4908 2.00000 129 -7.4774 2.00000 130 -7.4606 2.00000 131 -7.4405 2.00000 132 -7.4088 2.00000 133 -7.3755 2.00000 134 -7.3617 2.00000 135 -7.3093 2.00000 136 -7.2983 2.00000 137 -7.2708 2.00000 138 -7.1858 2.00000 139 -6.9071 2.00000 140 -6.8530 2.00000 141 -6.7156 2.00000 142 -6.3993 2.00000 143 -5.9533 2.00000 144 -5.8366 2.00000 145 -5.6555 2.00000 146 -5.6211 2.00000 147 -5.5571 2.00000 148 -5.5490 2.00000 149 -5.5298 2.00000 150 -5.4490 2.00000 151 -5.4285 2.00000 152 -5.3725 2.00000 153 -5.3669 2.00000 154 -5.3266 2.00000 155 -5.3007 2.00000 156 -5.2840 2.00000 157 -5.2671 2.00000 158 -5.2297 2.00000 159 -5.2069 2.00000 160 -5.1854 2.00000 161 -5.1566 2.00000 162 -5.1324 2.00000 163 -5.1124 2.00000 164 -5.0815 2.00000 165 -5.0793 2.00000 166 -5.0519 2.00000 167 -5.0408 2.00000 168 -4.9966 2.00000 169 -4.9958 2.00000 170 -4.9594 2.00000 171 -4.9541 2.00000 172 -4.9156 2.00000 173 -4.8769 2.00000 174 -4.8557 2.00000 175 -4.8237 2.00000 176 -4.8122 2.00000 177 -4.7575 2.00000 178 -4.7495 2.00000 179 -4.7418 2.00000 180 -4.7077 2.00000 181 -4.6769 2.00000 182 -4.6676 2.00000 183 -4.6629 2.00000 184 -4.6456 2.00000 185 -4.6258 2.00000 186 -4.6108 2.00000 187 -4.5890 2.00000 188 -4.5633 2.00000 189 -4.5383 2.00000 190 -4.4994 2.00000 191 -4.4836 2.00000 192 -4.4573 2.00000 193 -4.4199 2.00000 194 -4.4033 2.00000 195 -4.3809 2.00000 196 -4.3210 2.00000 197 -4.2986 2.00000 198 -4.2729 2.00000 199 -4.2495 2.00000 200 -4.1932 2.00000 201 -4.1832 2.00000 202 -4.1501 2.00000 203 -4.1265 2.00000 204 -4.1162 2.00000 205 -4.1086 2.00000 206 -4.0819 2.00000 207 -4.0617 2.00000 208 -4.0447 2.00000 209 -4.0326 2.00000 210 -4.0054 2.00000 211 -3.9918 2.00000 212 -3.9702 2.00000 213 -3.9209 2.00000 214 -3.9057 2.00000 215 -3.8846 2.00000 216 -3.8617 2.00000 217 -3.8601 2.00000 218 -3.8500 2.00000 219 -3.8066 2.00000 220 -3.7965 2.00000 221 -3.7678 2.00000 222 -3.7598 2.00000 223 -3.7413 2.00000 224 -3.7328 2.00000 225 -3.7204 2.00000 226 -3.6877 2.00000 227 -3.6721 2.00000 228 -3.6594 2.00000 229 -3.6477 2.00000 230 -3.6355 2.00000 231 -3.6164 2.00000 232 -3.5630 2.00000 233 -3.5561 2.00000 234 -3.5129 2.00000 235 -3.4663 2.00000 236 -3.4616 2.00000 237 -3.4310 2.00000 238 -3.4176 2.00000 239 -3.3845 2.00000 240 -3.3459 2.00000 241 -3.3219 2.00000 242 -3.2987 2.00000 243 -3.2766 2.00000 244 -3.2659 2.00000 245 -3.2480 2.00000 246 -3.1833 2.00000 247 -3.1605 2.00000 248 -3.1564 2.00000 249 -3.1320 2.00000 250 -3.1188 2.00000 251 -3.0797 2.00000 252 -3.0519 2.00000 253 -3.0389 2.00000 254 -3.0160 2.00001 255 -2.9935 2.00001 256 -2.9822 2.00002 257 -2.9726 2.00003 258 -2.9544 2.00005 259 -2.9324 2.00009 260 -2.9303 2.00010 261 -2.8984 2.00024 262 -2.8861 2.00033 263 -2.8693 2.00051 264 -2.8556 2.00073 265 -2.8188 2.00177 266 -2.8066 2.00233 267 -2.7875 2.00353 268 -2.7324 2.01036 269 -2.7145 2.01410 270 -2.6889 2.02113 271 -2.6223 2.04823 272 -2.5766 2.06695 273 -2.5739 2.06770 274 -2.5449 2.07053 275 -2.5330 2.06783 276 -2.5214 2.06224 277 -2.4969 2.03834 278 -2.4884 2.02548 279 -2.4733 1.99572 280 -2.4448 1.91237 281 3.3876 0.00000 282 3.5966 0.00000 283 3.9031 0.00000 284 3.9768 0.00000 285 4.0067 0.00000 286 4.0412 0.00000 287 4.1653 0.00000 288 4.2548 0.00000 289 4.5217 0.00000 290 4.5924 0.00000 291 4.7280 0.00000 292 4.7572 0.00000 293 4.8820 0.00000 294 5.0440 0.00000 295 5.2205 0.00000 296 5.2885 0.00000 297 5.3041 0.00000 298 5.4114 0.00000 299 5.4504 0.00000 300 5.5691 0.00000 301 5.6409 0.00000 302 5.7173 0.00000 303 5.8939 0.00000 304 6.0064 0.00000 305 6.0639 0.00000 306 6.1474 0.00000 307 6.1680 0.00000 308 6.2362 0.00000 309 6.3059 0.00000 310 6.3118 0.00000 311 6.3792 0.00000 312 6.4195 0.00000 313 6.4462 0.00000 314 6.4822 0.00000 315 6.5070 0.00000 316 6.5650 0.00000 317 6.5912 0.00000 318 6.6315 0.00000 319 6.6616 0.00000 320 6.6753 0.00000 321 6.7111 0.00000 322 6.7718 0.00000 323 6.7882 0.00000 324 6.8232 0.00000 325 6.8443 0.00000 326 6.8710 0.00000 327 6.8797 0.00000 328 6.9033 0.00000 329 6.9327 0.00000 330 6.9453 0.00000 331 6.9844 0.00000 332 7.0072 0.00000 333 7.0099 0.00000 334 7.0240 0.00000 335 7.0392 0.00000 336 7.0725 0.00000 337 7.1142 0.00000 338 7.1283 0.00000 339 7.1502 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 19.184 26.770 -0.001 -0.000 -0.001 -0.002 -0.000 -0.001 26.770 37.361 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002 -0.001 -0.002 4.279 -0.000 0.000 7.981 -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 -0.002 -0.003 7.981 -0.000 0.000 14.894 -0.001 0.000 -0.000 -0.001 -0.000 7.980 -0.000 -0.001 14.893 -0.001 -0.001 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.893 total augmentation occupancy for first ion, spin component: 1 13.353 -7.075 0.207 0.024 0.073 -0.084 -0.011 -0.031 -7.075 3.879 -0.124 -0.016 -0.042 0.049 0.007 0.019 0.207 -0.124 5.979 0.056 -0.115 -1.969 -0.015 0.044 0.024 -0.016 0.056 6.435 0.021 -0.015 -2.145 -0.009 0.073 -0.042 -0.115 0.021 5.968 0.044 -0.009 -1.961 -0.084 0.049 -1.969 -0.015 0.044 0.668 0.005 -0.017 -0.011 0.007 -0.015 -2.145 -0.009 0.005 0.735 0.003 -0.031 0.019 0.044 -0.009 -1.961 -0.017 0.003 0.664 ------------------------ 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 57538.41692 57666.72249-69065.42051 34.22792 287.50973 -222.91278 Hartree 67668.93048 67403.69545-56920.20864 38.79164 278.83965 -107.27516 E(xc) -2611.24012 -2609.18350 -2610.94199 0.90139 -0.07956 -0.52315 Local ************************118093.85869 -47.83528 -567.67415 289.80948 n-local -801.94149 -794.37598 -778.03045 -8.68954 -1.01806 -2.00443 augment 337.11289 330.77355 328.79170 -0.51020 0.23982 2.72025 Kinetic 10562.51053 10460.62299 10427.15947 -10.35882 2.37603 41.29355 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4225508 -25.3721108 -41.1945448 6.5271123 0.1934545 1.1077543 in kB -11.1079633 -18.2740506 -29.6700263 4.7010981 0.1393340 0.7978508 external PRESSURE = -19.6840134 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 ----------------------------------------------------------------------------------------------- 0.440E+01 0.104E+02 0.739E+02 -.403E+01 -.972E+01 -.739E+02 -.418E+00 -.649E+00 -.252E-01 0.384E-03 0.935E-04 0.662E-03 0.219E+01 0.765E+01 0.232E+03 -.232E+01 -.742E+01 -.231E+03 0.730E-01 -.279E+00 -.391E+00 0.307E-03 0.120E-04 0.689E-03 0.371E+02 0.544E+02 -.457E+03 -.371E+02 -.556E+02 0.457E+03 -.741E-01 0.119E+01 -.262E+00 0.913E-04 0.180E-03 0.166E-04 0.211E+01 -.923E+01 0.508E+03 -.246E+01 0.119E+02 -.510E+03 0.328E+00 -.270E+01 0.137E+01 0.437E-03 -.221E-03 0.419E-03 0.161E+02 -.187E+01 -.746E+02 -.136E+02 0.256E+01 0.750E+02 -.270E+01 -.400E+00 -.112E+01 0.139E-03 -.711E-05 0.753E-03 0.815E+01 0.257E+00 0.376E+03 -.794E+01 -.947E-01 -.376E+03 -.198E+00 -.156E+00 0.177E+00 0.132E-03 -.836E-04 0.990E-03 -.139E+02 0.557E+01 -.220E+03 0.796E+01 -.300E+01 0.221E+03 0.593E+01 -.252E+01 -.126E+01 0.755E-04 0.714E-04 0.498E-03 0.119E+00 0.507E+00 0.753E+02 -.111E+00 -.579E+00 -.753E+02 -.410E-01 -.793E-01 0.881E-01 0.342E-03 -.669E-04 0.686E-03 -.367E+00 0.581E+01 0.228E+03 0.361E+00 -.543E+01 -.228E+03 0.347E-01 -.367E+00 -.293E+00 0.264E-03 -.586E-04 0.743E-03 0.171E+02 -.526E+02 -.453E+03 -.174E+02 0.535E+02 0.454E+03 0.300E+00 -.919E+00 -.152E+01 -.362E-04 -.217E-03 0.267E-03 0.295E+01 -.144E+02 0.510E+03 -.317E+01 0.170E+02 -.511E+03 0.242E+00 -.260E+01 0.153E+01 0.537E-03 -.476E-05 0.273E-03 0.121E+02 0.505E+01 -.992E+02 -.115E+02 -.501E+01 0.987E+02 -.494E+00 -.238E-01 0.354E+00 0.471E-04 0.224E-04 0.604E-03 0.662E+01 -.218E+01 0.374E+03 -.653E+01 0.216E+01 -.374E+03 -.969E-01 -.272E-01 0.255E+00 0.108E-03 0.142E-03 0.103E-02 -.289E+00 0.108E+02 -.275E+03 0.129E+01 -.113E+02 0.275E+03 -.101E+01 0.444E+00 -.371E+00 0.236E-03 -.291E-04 0.371E-03 -.357E+01 -.201E+01 0.807E+02 0.368E+01 0.149E+01 -.812E+02 -.581E-01 0.430E+00 0.222E+00 -.399E-03 0.166E-04 0.735E-03 -.634E+01 0.633E+01 0.227E+03 0.633E+01 -.599E+01 -.228E+03 0.685E-01 -.327E+00 0.162E+00 -.271E-03 0.721E-04 0.960E-03 -.456E+02 0.911E+02 -.483E+03 0.425E+02 -.874E+02 0.481E+03 0.314E+01 -.376E+01 0.221E+01 -.133E-03 0.127E-03 0.269E-04 -.572E+01 -.442E+01 0.511E+03 0.527E+01 0.723E+01 -.513E+03 0.456E+00 -.280E+01 0.152E+01 -.278E-03 -.279E-03 0.699E-03 0.211E+01 -.160E+02 -.670E+02 -.256E+01 0.172E+02 0.665E+02 0.254E+00 -.371E+00 0.123E+00 -.894E-04 -.115E-03 0.463E-03 -.121E+01 0.602E+00 0.381E+03 0.126E+01 -.668E+00 -.381E+03 -.213E-01 0.703E-01 -.458E+00 -.165E-03 -.815E-04 0.749E-03 -.697E+01 -.212E+02 -.223E+03 0.963E+01 0.213E+02 0.221E+03 -.269E+01 -.570E-01 0.127E+01 -.191E-03 -.895E-04 0.364E-03 -.306E+01 -.818E+01 0.747E+02 0.288E+01 0.723E+01 -.743E+02 0.111E+00 0.885E+00 -.237E+00 -.414E-03 0.266E-04 0.737E-03 0.392E-01 0.457E+01 0.233E+03 0.225E+00 -.435E+01 -.233E+03 -.278E+00 -.180E+00 0.174E+00 -.151E-03 -.970E-04 0.105E-02 -.113E+02 -.833E+02 -.459E+03 0.889E+01 0.846E+02 0.464E+03 0.243E+01 -.133E+01 -.511E+01 -.495E-04 -.145E-03 -.635E-04 -.648E+01 -.667E+01 0.512E+03 0.589E+01 0.947E+01 -.514E+03 0.587E+00 -.278E+01 0.153E+01 -.290E-03 0.584E-04 0.515E-03 -.417E+01 0.294E+01 -.104E+03 0.314E+01 -.439E+01 0.102E+03 0.138E+01 0.809E+00 0.242E+01 -.115E-04 0.996E-04 0.422E-03 -.260E+01 -.645E+01 0.386E+03 0.240E+01 0.605E+01 -.385E+03 0.207E+00 0.391E+00 -.209E+00 -.183E-03 0.170E-03 0.770E-03 -.246E+02 0.226E+02 -.280E+03 0.214E+02 -.223E+02 0.279E+03 0.325E+01 -.310E+00 0.966E+00 -.275E-03 0.906E-04 0.321E-03 -.337E+02 0.250E+02 -.540E+03 0.380E+02 -.248E+02 0.537E+03 -.425E+01 -.175E+00 0.305E+01 0.285E-04 -.191E-04 0.943E-04 0.848E+01 0.644E+02 -.566E+03 -.103E+02 -.632E+02 0.563E+03 0.180E+01 -.117E+01 0.311E+01 0.707E-04 0.998E-04 -.145E-03 0.331E+02 -.197E+02 -.556E+03 -.298E+02 0.198E+02 0.559E+03 -.317E+01 -.200E+00 -.332E+01 -.119E-04 -.144E-03 -.306E-03 0.760E+02 -.477E+02 0.903E+03 -.958E+02 0.408E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.529E-03 0.111E-03 -.428E-03 0.524E+02 -.270E+02 -.113E+03 -.627E+02 0.391E+02 0.126E+03 0.101E+02 -.121E+02 -.131E+02 0.121E-03 0.545E-04 0.102E-02 0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.706E+01 -.458E+03 0.240E+02 0.177E+01 -.466E+00 0.585E-03 -.125E-03 0.113E-02 0.710E+02 0.966E+02 -.345E+03 -.775E+02 -.107E+03 0.326E+03 0.648E+01 0.108E+02 0.190E+02 0.295E-03 0.119E-03 0.541E-03 -.384E+02 0.794E+02 0.863E+03 0.319E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.147E+02 0.442E-03 -.188E-03 0.867E-04 -.632E+02 -.289E+02 0.701E+02 0.816E+02 0.384E+02 -.791E+02 -.184E+02 -.952E+01 0.894E+01 0.535E-03 -.524E-04 0.953E-03 -.858E+02 0.662E+01 0.448E+03 0.107E+03 -.920E+01 -.448E+03 -.212E+02 0.247E+01 -.274E+00 0.129E-03 -.138E-03 0.143E-02 0.256E+01 -.247E+02 -.644E+03 0.720E+01 0.117E+02 0.662E+03 -.977E+01 0.129E+02 -.189E+02 0.290E-04 0.243E-03 0.534E-03 0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 -.307E-03 -.326E-03 0.135E-02 0.599E+02 -.468E+01 -.975E+02 -.740E+02 0.139E+01 0.815E+02 0.135E+02 0.262E+01 0.174E+02 0.333E-03 -.119E-03 0.556E-03 0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.169E+01 -.212E+02 -.467E+01 0.492E-03 -.929E-04 0.104E-02 0.450E+02 -.724E+02 -.325E+03 -.509E+02 0.877E+02 0.341E+03 0.582E+01 -.153E+02 -.168E+02 0.185E-03 -.301E-04 0.976E-03 -.218E+02 0.970E+02 0.160E+03 0.286E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.906E+01 0.782E-03 0.133E-03 0.830E-03 0.738E+02 0.895E+02 -.857E+03 -.773E+02 -.731E+02 0.888E+03 0.349E+01 -.164E+02 -.302E+02 -.251E-04 0.332E-03 -.330E-04 -.254E+02 -.457E+02 0.303E+03 0.319E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.344E-03 -.786E-05 0.122E-02 -.707E+02 0.125E+03 -.919E+03 0.749E+02 -.132E+03 0.941E+03 -.423E+01 0.684E+01 -.221E+02 -.109E-03 0.168E-03 -.358E-04 0.892E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.631E-03 -.181E-03 0.370E-03 0.728E+02 -.440E+02 -.675E+02 -.884E+02 0.532E+02 0.767E+02 0.154E+02 -.905E+01 -.946E+01 0.108E-03 -.172E-03 0.114E-02 0.103E+03 -.246E+00 0.456E+03 -.127E+03 -.122E+01 -.456E+03 0.240E+02 0.155E+01 -.640E+00 0.608E-03 0.329E-04 0.120E-02 -.799E+02 0.466E+01 -.416E+03 0.972E+02 -.199E+02 0.401E+03 -.173E+02 0.153E+02 0.149E+02 0.412E-04 -.229E-03 0.770E-03 -.465E+02 0.852E+02 0.862E+03 0.406E+02 -.114E+03 -.846E+03 0.584E+01 0.288E+02 -.161E+02 0.475E-03 0.261E-03 -.384E-04 -.508E+02 -.409E+02 0.610E+02 0.653E+02 0.515E+02 -.720E+02 -.145E+02 -.106E+02 0.111E+02 0.485E-03 0.738E-04 0.998E-03 -.893E+02 0.379E+01 0.447E+03 0.111E+03 -.550E+01 -.447E+03 -.219E+02 0.165E+01 -.444E+00 0.166E-03 0.189E-03 0.143E-02 -.722E+02 0.794E+02 -.708E+03 0.923E+02 -.887E+02 0.725E+03 -.201E+02 0.931E+01 -.170E+02 0.207E-03 0.514E-04 0.159E-03 0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.229E+01 0.233E+02 0.222E+01 -.407E-03 0.592E-04 0.128E-02 0.408E+02 0.251E+02 -.143E+03 -.513E+02 -.294E+02 0.125E+03 0.109E+02 0.462E+01 0.168E+02 0.397E-03 0.135E-03 0.599E-03 0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.156E+01 -.211E+02 -.405E+01 0.535E-03 0.326E-03 0.102E-02 0.571E+02 -.770E+00 -.403E+03 -.688E+02 0.430E+01 0.420E+03 0.117E+02 -.354E+01 -.176E+02 0.247E-03 -.187E-04 0.720E-03 -.358E+02 0.773E+02 0.132E+03 0.452E+02 -.964E+02 -.119E+03 -.946E+01 0.191E+02 -.132E+02 0.745E-03 -.987E-04 0.871E-03 -.409E+02 -.393E+02 0.346E+03 0.517E+02 0.498E+02 -.362E+03 -.108E+02 -.104E+02 0.159E+02 0.475E-03 -.610E-04 0.117E-02 -.130E+03 -.927E+02 -.904E+03 0.143E+03 0.100E+03 0.925E+03 -.133E+02 -.757E+01 -.208E+02 0.362E-04 -.303E-03 -.185E-03 0.691E+02 -.473E+02 0.910E+03 -.905E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.378E-03 0.155E-03 0.216E-03 0.533E+02 -.193E+02 -.120E+03 -.664E+02 0.331E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 -.617E-04 0.628E-04 0.763E-03 0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.530E-03 -.375E-04 0.127E-02 -.117E+02 0.113E+03 -.339E+03 0.131E+01 -.128E+03 0.320E+03 0.104E+02 0.150E+02 0.189E+02 -.211E-03 0.422E-04 0.516E-03 -.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.165E-03 -.281E-03 0.343E-03 -.775E+02 -.454E+02 0.116E+03 0.956E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.586E-03 -.774E-04 0.102E-02 -.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.315E-03 -.163E-03 0.136E-02 -.621E+02 -.105E+03 -.482E+03 0.702E+02 0.130E+03 0.476E+03 -.810E+01 -.244E+02 0.529E+01 -.120E-03 -.247E-03 0.518E-03 -.720E-01 0.700E+02 0.696E+03 0.492E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.509E-03 -.238E-03 0.683E-03 0.902E+01 0.618E+02 -.125E+03 -.133E+02 -.776E+02 0.111E+03 0.534E+01 0.155E+02 0.123E+02 -.450E-03 -.576E-04 0.111E-02 0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.651E-03 -.226E-03 0.111E-02 -.203E+01 -.147E+03 -.322E+03 -.516E+01 0.168E+03 0.336E+03 0.718E+01 -.211E+02 -.140E+02 -.131E-03 -.183E-03 0.562E-03 -.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.924E-03 0.832E-04 0.137E-02 0.228E+02 0.223E+03 -.891E+03 -.291E+02 -.247E+03 0.906E+03 0.633E+01 0.240E+02 -.147E+02 0.365E-04 0.291E-03 -.259E-03 -.147E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 -.141E-03 0.515E-04 0.109E-02 0.811E+02 0.119E+03 -.992E+03 -.939E+02 -.121E+03 0.102E+04 0.128E+02 0.240E+01 -.287E+02 0.177E-03 0.340E-03 -.200E-03 0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.381E-03 -.251E-03 0.931E-03 0.443E+02 -.574E+02 -.112E+03 -.555E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.100E-03 -.924E-04 0.748E-03 0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.431E-03 -.281E-04 0.139E-02 0.126E+02 0.353E+01 -.492E+03 -.139E+02 -.182E+02 0.481E+03 0.132E+01 0.147E+02 0.107E+02 -.245E-03 -.456E-04 0.368E-03 -.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.222E-03 0.404E-03 0.361E-03 -.606E+02 -.363E+02 0.807E+02 0.757E+02 0.483E+02 -.937E+02 -.151E+02 -.119E+02 0.129E+02 -.623E-03 0.206E-03 0.103E-02 -.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.300E-03 0.256E-03 0.131E-02 -.106E+03 0.605E+02 -.643E+03 0.125E+03 -.682E+02 0.651E+03 -.185E+02 0.774E+01 -.751E+01 -.349E-03 0.251E-03 0.192E-03 0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.525E-03 0.145E-03 0.608E-03 0.488E+02 0.642E+02 -.180E+03 -.628E+02 -.775E+02 0.165E+03 0.131E+02 0.134E+02 0.174E+02 -.413E-03 0.179E-03 0.942E-03 0.126E+01 -.920E+02 0.655E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.676E-03 0.337E-03 0.977E-03 0.278E+02 0.170E+02 -.389E+03 -.380E+02 -.104E+02 0.402E+03 0.102E+02 -.666E+01 -.122E+02 -.158E-03 0.159E-03 0.519E-03 -.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.968E+01 0.738E+01 -.145E+02 -.852E-03 -.799E-04 0.141E-02 0.896E+02 -.114E+03 -.654E+03 -.109E+03 0.115E+03 0.635E+03 0.196E+02 -.566E+00 0.191E+02 -.240E-04 -.118E-03 -.671E-04 -.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.281E-03 0.108E-03 0.118E-02 0.171E+02 -.126E+03 -.862E+03 0.117E+02 0.106E+03 0.862E+03 -.289E+02 0.201E+02 0.220E+00 0.774E-05 -.224E-03 -.509E-03 0.845E+02 0.913E+02 -.918E+03 -.935E+02 -.949E+02 0.932E+03 0.903E+01 0.360E+01 -.140E+02 0.350E-04 -.599E-04 -.235E-03 0.134E+02 -.239E+02 -.509E+03 -.344E+02 0.501E+02 0.502E+03 0.210E+02 -.262E+02 0.681E+01 0.150E-03 0.459E-05 0.280E-03 -.778E+02 -.169E+03 -.945E+03 0.106E+03 0.163E+03 0.970E+03 -.286E+02 0.624E+01 -.253E+02 -.199E-03 -.248E-03 -.676E-03 -.119E+03 0.687E+01 -.920E+03 0.142E+03 0.240E+02 0.930E+03 -.228E+02 -.309E+02 -.102E+02 -.430E-04 0.151E-03 0.132E-03 0.706E+02 -.145E+03 -.679E+03 -.823E+02 0.167E+03 0.652E+03 0.117E+02 -.218E+02 0.271E+02 0.403E-03 -.613E-03 0.357E-03 -.110E+03 0.107E+03 -.919E+03 0.107E+03 -.144E+03 0.931E+03 0.284E+01 0.366E+02 -.120E+02 0.151E-03 -.353E-03 -.598E-03 0.155E+03 -.134E+03 -.844E+03 -.186E+03 0.154E+03 0.827E+03 0.311E+02 -.198E+02 0.170E+02 -.136E-03 -.574E-03 -.106E-02 -.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.120E-03 0.151E-03 -.153E-04 -.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.193E-04 -.831E-04 -.720E-04 -.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.119E-03 0.880E-04 0.397E-04 -.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.206E-04 0.630E-04 -.980E-04 -.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.242E-04 0.106E-03 0.537E-04 -.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.812E-05 -.955E-04 -.550E-04 -.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.426E-04 0.724E-04 0.136E-03 -.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.106E-04 0.819E-04 -.659E-04 -.280E+02 0.393E+02 -.284E+02 0.334E+02 -.426E+02 0.237E+02 -.533E+01 0.332E+01 0.466E+01 -.305E-04 0.247E-04 0.727E-04 0.451E+02 0.539E+02 -.943E+02 -.508E+02 -.585E+02 0.909E+02 0.575E+01 0.460E+01 0.340E+01 0.365E-04 0.911E-04 0.465E-04 0.494E+02 -.744E+02 -.147E+03 -.545E+02 0.810E+02 0.147E+03 0.506E+01 -.656E+01 0.377E+00 0.344E-04 -.539E-04 -.821E-04 -.260E+02 0.745E+02 -.160E+03 0.282E+02 -.823E+02 0.160E+03 -.224E+01 0.779E+01 -.332E+00 -.145E-04 0.735E-04 0.183E-04 0.227E+02 -.703E+01 -.193E+03 -.270E+02 0.466E+01 0.199E+03 0.434E+01 0.237E+01 -.637E+01 0.130E-03 -.225E-04 -.144E-03 -.758E+02 -.541E+02 -.161E+03 0.820E+02 0.596E+02 0.163E+03 -.610E+01 -.552E+01 -.118E+01 0.824E-05 -.112E-03 -.118E-03 -.695E+01 -.557E+01 -.196E+03 0.920E+01 0.483E+01 0.204E+03 -.221E+01 0.712E+00 -.805E+01 -.257E-04 -.970E-04 -.238E-03 0.361E+02 -.737E+02 -.204E+03 -.381E+02 0.783E+02 0.210E+03 0.219E+01 -.483E+01 -.626E+01 0.212E-04 -.162E-03 -.203E-03 ----------------------------------------------------------------------------------------------- -.935E+02 -.837E+02 0.475E+02 -.306E-12 -.355E-12 -.438E-11 0.935E+02 0.837E+02 -.475E+02 0.165E-02 -.107E-02 0.584E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.044538 0.003157 0.042442 3.58065 1.22216 7.20237 -0.056013 -0.052622 0.030278 2.95717 0.87610 14.27825 -0.048038 -0.023543 -0.021314 0.91763 3.88766 3.51309 -0.024753 -0.008035 0.094450 0.84938 3.73618 10.84339 -0.202557 0.286881 -0.638775 3.36384 3.62790 5.36278 0.018757 0.007091 0.077559 3.31871 3.41796 12.58626 0.013091 0.039850 -0.016120 1.19462 6.16473 8.95528 -0.032484 -0.151056 0.105040 3.63807 6.09720 7.19090 0.029276 0.020166 0.110091 3.07079 5.83391 14.37391 -0.090764 0.043507 -0.244307 1.04515 8.74535 3.44062 0.021809 -0.005901 0.101225 0.79931 8.55019 10.86674 0.169433 0.018631 -0.073018 3.44327 8.50887 5.35962 -0.005942 -0.041636 0.109465 3.29946 8.20973 12.61567 -0.003509 -0.080438 0.035019 6.02722 1.70194 9.06670 0.052993 -0.093983 -0.212625 8.41137 0.97806 7.22696 0.064383 0.005307 0.015649 7.90325 1.20568 14.46259 0.055765 -0.000578 -0.037366 5.75312 3.60997 3.48643 0.011889 0.015519 0.094483 5.78579 4.15253 10.80634 -0.193195 0.884868 -0.316393 8.19149 3.40094 5.38287 0.024005 0.004334 0.094080 8.10392 3.45361 12.56304 -0.017404 -0.010548 -0.006944 6.09912 6.62892 9.02959 -0.067396 -0.057759 0.132595 8.47371 5.90592 7.15372 -0.013475 0.033603 0.088464 7.94095 6.42676 15.31648 -0.012207 -0.060976 0.015557 5.82431 8.48726 3.46446 -0.003613 0.014643 0.094778 5.68854 9.02657 10.85883 0.353345 -0.644453 0.539710 8.28989 8.29991 5.31138 0.006488 -0.008176 0.134395 8.12824 8.35105 12.77881 0.011551 0.041416 -0.020065 9.39479 3.80260 15.24090 0.016211 -0.004969 0.009835 5.28851 2.13678 15.31187 -0.002092 0.067036 0.089055 6.10712 4.71311 16.92960 0.136491 -0.103024 -0.065439 0.63546 0.18203 2.42785 -0.013382 -0.007389 -0.033638 0.73207 0.31376 10.27931 -0.134773 0.043883 -0.148104 2.87554 2.37976 6.29488 -0.006890 0.044661 -0.025329 2.98286 1.84075 12.95062 0.010550 -0.021571 0.010456 1.44258 2.65182 2.52740 0.006946 0.005313 -0.044243 1.45982 2.72874 9.72879 -0.026804 -0.070230 -0.040650 4.01271 4.80434 6.28263 0.006469 -0.111614 -0.062044 3.43191 4.31214 13.94757 -0.006842 -0.022259 -0.007398 4.47080 3.04400 4.31939 0.060223 -0.022936 -0.055816 4.30768 3.68722 11.26732 -0.512613 -0.675765 1.368021 2.10813 4.27747 4.56105 -0.072795 0.018929 -0.059837 1.86508 3.95621 12.05492 -0.010722 -0.007794 -0.004696 2.54297 0.71836 8.35384 0.043655 0.001248 -0.030469 1.46213 0.73146 14.91819 -0.002913 0.000331 -0.010774 0.07447 1.44374 7.88135 -0.019893 0.031625 -0.049020 8.72520 2.27307 15.41694 -0.019403 -0.006293 -0.006688 0.43282 5.10407 2.57692 0.003165 -0.001020 -0.021824 0.62879 5.16990 10.11027 -0.217080 0.099527 -0.312330 2.94232 7.26556 6.29074 -0.024416 0.084582 -0.070686 3.60572 6.70262 13.09126 -0.026025 0.005354 0.048460 1.55355 7.46494 2.50534 0.000668 -0.013882 -0.036199 1.34154 7.61766 9.66182 -0.020800 0.083048 0.083533 4.04763 9.70253 6.29233 0.016921 -0.064984 -0.048018 3.62554 9.19789 13.87000 0.006137 -0.006809 -0.004713 4.58206 7.92083 4.35471 0.066662 0.007008 -0.048072 4.22387 8.51366 11.33720 0.441577 0.320991 -0.552633 2.21342 9.14452 4.50882 -0.072498 0.020205 -0.060628 1.75355 8.48457 12.18216 0.020869 -0.002153 0.012142 2.63791 5.65983 8.40368 0.017445 0.020222 -0.053709 0.21787 6.29261 7.66720 0.007410 0.045628 -0.050252 9.09244 5.32784 15.86785 0.013275 -0.001568 -0.003043 5.37499 9.65934 2.45523 0.032452 -0.019857 -0.030961 5.54627 0.81586 10.35004 0.083462 -0.039469 0.231045 7.90330 1.93310 6.01566 -0.023229 0.066846 -0.034638 7.60117 1.96422 13.03478 -0.003603 0.011755 -0.005421 6.27660 2.34148 2.54339 -0.003135 -0.009313 -0.037483 6.35765 3.19769 9.61702 0.059478 -0.045917 0.196087 8.50401 4.36893 6.64983 -0.002180 -0.109010 -0.089333 8.90736 4.20285 13.73578 0.015634 0.010806 0.008603 9.43985 3.24281 4.36181 0.097320 -0.017511 -0.078687 9.16057 3.21527 11.41894 1.100158 -0.292215 -1.724433 6.91752 3.98328 4.56456 -0.073624 0.021105 -0.056447 6.81745 4.26471 12.05934 -0.005625 0.003550 -0.001101 7.33201 0.98390 8.43668 -0.097172 0.031438 0.058054 6.49453 0.97502 15.28373 0.003389 -0.039978 0.006027 4.89063 1.84584 7.92346 0.035332 0.016845 0.046445 3.82766 1.45977 15.54078 0.025555 -0.007847 0.031646 5.33828 4.79881 2.48351 0.016358 0.010258 -0.050902 5.66636 5.67604 10.26968 -0.180055 0.021941 -0.322152 7.98832 6.81285 5.89714 -0.018440 0.074728 -0.069147 8.01070 7.01728 13.76104 0.006484 0.011743 -0.012365 6.31671 7.20436 2.52549 0.008252 -0.000594 -0.032574 6.25662 8.12866 9.63391 -0.012113 0.111883 -0.055026 8.60621 9.23844 6.60336 0.006258 -0.079323 -0.065806 8.60529 9.54616 13.91681 -0.004152 0.009773 -0.003363 9.53717 8.16664 4.29089 0.095554 -0.003800 -0.076235 9.06503 8.10797 11.39279 -0.940749 0.202336 1.982997 7.01990 8.89665 4.49628 -0.082877 0.053007 -0.079706 6.69471 8.85923 12.17139 -0.003800 0.000348 -0.002635 7.50172 6.09504 8.43550 0.008475 -0.018637 -0.034590 6.55642 5.59796 15.60267 -0.012627 -0.043204 0.048517 5.00684 6.67406 7.83667 -0.035877 0.013597 -0.087348 3.89631 6.03405 15.74905 -0.044654 0.346701 0.536094 5.48367 3.28699 16.42292 0.037942 0.006699 -0.007789 5.28689 2.71533 13.76837 -0.017560 0.030753 -0.027732 8.13334 7.64739 16.39489 0.025879 0.038877 0.036137 1.18002 3.57609 15.73552 -0.017925 -0.010219 -0.006121 1.52142 6.33778 14.54571 0.041886 -0.006783 0.000149 7.41185 4.24168 17.83814 -0.050761 -0.000812 -0.042886 5.10697 5.53509 17.95069 -0.050044 0.034990 -0.095825 0.94317 1.12583 2.52410 -0.000771 -0.005141 0.006140 1.88421 2.93589 1.71068 0.006913 -0.012215 0.020343 0.87289 5.99837 2.57787 -0.000400 -0.008078 0.011623 1.98471 7.71363 1.67129 0.001154 -0.009588 0.035255 5.71013 0.85173 2.54231 0.001199 -0.014359 -0.011603 6.65283 2.60701 1.68821 0.002073 -0.006499 0.025866 5.71277 5.72099 2.54868 0.005486 -0.006812 0.009065 6.70632 7.45709 1.67235 0.008006 -0.011946 0.031782 5.96915 2.28412 13.20734 0.039901 0.002842 -0.025431 0.78244 0.17658 14.48511 0.014544 0.014001 -0.001636 7.52795 8.40423 16.32372 0.008399 0.014686 0.004660 1.42919 2.62808 15.76174 -0.002109 0.017698 -0.002290 1.01590 6.03417 15.32663 -0.021165 0.004271 -0.008491 8.10656 4.90837 17.96507 0.048292 -0.012719 -0.008426 5.38498 5.43636 18.87331 0.047035 -0.028935 0.144029 3.60829 6.62119 16.47304 0.120147 -0.257297 -0.325584 ----------------------------------------------------------------------------------- total drift: -0.016108 -0.029002 0.029075 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5963304259 eV energy without entropy= -846.7484108717 energy(sigma->0) = -846.64702391 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.994 0.509 2.135 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.125 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.530 2.160 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.934 0.459 2.011 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 0.885 0.426 1.909 29 0.622 0.948 0.467 2.036 30 0.625 0.973 0.493 2.091 31 0.621 0.949 0.469 2.039 32 1.239 2.973 0.009 4.220 33 1.232 3.000 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.995 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.990 0.007 4.236 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 2.984 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 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 1.242 2.951 0.006 4.199 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 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.953 0.007 4.200 77 1.231 3.006 0.005 4.242 78 1.242 2.973 0.007 4.222 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 2.964 0.004 4.196 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 2.947 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.955 0.005 4.198 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.241 2.976 0.010 4.226 95 1.228 3.000 0.004 4.233 96 1.247 2.978 0.011 4.235 97 1.243 2.956 0.011 4.209 98 1.247 2.955 0.011 4.213 99 1.245 2.957 0.010 4.213 100 1.244 2.953 0.011 4.208 101 1.247 2.951 0.011 4.209 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.160 116 0.155 0.006 0.000 0.161 117 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 108.14 239.30 16.11 363.55 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): 1096.529 User time (sec): 890.711 System time (sec): 205.818 Elapsed time (sec): 1097.126 Maximum memory used (kb): 946576. Average memory used (kb): N/A Minor page faults: 327232 Major page faults: 0 Voluntary context switches: 25201