vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 11:36:41 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 0.304 0.090 0.610- 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 0.352 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 0.317 0.599 0.614- 39 1.62 94 1.63 51 1.63 99 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 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 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 0.812 0.123 0.617- 66 1.65 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 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69 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 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.625 0.484 0.722- 95 1.63 101 1.65 92 1.65 100 1.65 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 0.307 0.190 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 0.353 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 0.151 0.076 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 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 0.373 0.689 0.560- 14 1.61 10 1.63 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 0.868 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 0.932 0.545 0.677- 29 1.68 24 1.69 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 0.781 0.201 0.556- 21 1.64 17 1.65 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 0.430 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 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.667 0.100 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.664- 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 0.823 0.719 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 0.884 0.979 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 0.672 0.573 0.665- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.674- 117 0.96 10 1.63 95 0.561 0.338 0.701- 30 1.61 31 1.63 96 0.544 0.278 0.587- 110 0.98 30 1.65 97 0.833 0.784 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.62 99 0.158 0.651 0.622- 114 0.98 10 1.64 100 0.758 0.435 0.761- 115 0.97 31 1.65 101 0.525 0.570 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 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.771 0.861 0.696- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.829 0.503 0.767- 100 0.97 116 0.551 0.558 0.805- 101 0.97 117 0.372 0.682 0.703- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304122300 0.089905950 0.609565260 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340823730 0.351524660 0.537312260 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316640170 0.598766660 0.613972770 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339300270 0.841670110 0.538592860 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811653120 0.122900750 0.617028450 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831586000 0.354043750 0.536230200 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814210500 0.658002270 0.653482960 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834211440 0.856566780 0.545365140 0.964001660 0.389080610 0.650499510 0.543386790 0.218923190 0.653385260 0.625180210 0.483700520 0.722086490 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306894490 0.189545900 0.553121030 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353455860 0.442827970 0.595474280 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191361620 0.406129910 0.514651150 0.260968990 0.073721060 0.356579720 0.150623160 0.075519640 0.636886740 0.007642540 0.148162020 0.336411780 0.895648870 0.232026170 0.657870570 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.373284460 0.688610860 0.560020780 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372091230 0.944108430 0.591850740 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180267130 0.868071520 0.519903510 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.931882810 0.545053620 0.677421630 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780740150 0.200571130 0.556006390 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914391630 0.430410170 0.586251660 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699583780 0.437416370 0.514748100 0.752439570 0.100971920 0.360115750 0.667332190 0.099748690 0.652317550 0.501895550 0.189427200 0.338209490 0.394267620 0.147887350 0.663500690 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822503020 0.719252940 0.587085270 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883794960 0.978841460 0.593825110 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686942400 0.908840940 0.519516480 0.769855280 0.625497020 0.360065400 0.671624660 0.573300520 0.665338340 0.513820880 0.684917630 0.334504850 0.399144550 0.618766150 0.673772780 0.560617980 0.338104620 0.700614960 0.543887160 0.278077300 0.587443480 0.832852750 0.783514450 0.699574090 0.120823090 0.365667680 0.671753290 0.157898020 0.650548390 0.621565310 0.758454150 0.434657340 0.760824730 0.524505980 0.570277950 0.765793350 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 0.613374720 0.232854130 0.563473300 0.081253250 0.018255340 0.618334000 0.770542740 0.860863000 0.695789220 0.145944580 0.268212560 0.672684780 0.105844930 0.618308120 0.654674460 0.829259700 0.503318880 0.766677860 0.551453480 0.557978420 0.805218380 0.371781960 0.681709080 0.703060770 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 0.30412230 0.08990595 0.60956526 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34082373 0.35152466 0.53731226 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31664017 0.59876666 0.61397277 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33930027 0.84167011 0.53859286 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81165312 0.12290075 0.61702845 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83158600 0.35404375 0.53623020 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81421050 0.65800227 0.65348296 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83421144 0.85656678 0.54536514 0.96400166 0.38908061 0.65049951 0.54338679 0.21892319 0.65338526 0.62518021 0.48370052 0.72208649 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30689449 0.18954590 0.55312103 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35345586 0.44282797 0.59547428 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19136162 0.40612991 0.51465115 0.26096899 0.07372106 0.35657972 0.15062316 0.07551964 0.63688674 0.00764254 0.14816202 0.33641178 0.89564887 0.23202617 0.65787057 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37328446 0.68861086 0.56002078 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37209123 0.94410843 0.59185074 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18026713 0.86807152 0.51990351 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93188281 0.54505362 0.67742163 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78074015 0.20057113 0.55600639 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91439163 0.43041017 0.58625166 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69958378 0.43741637 0.51474810 0.75243957 0.10097192 0.36011575 0.66733219 0.09974869 0.65231755 0.50189555 0.18942720 0.33820949 0.39426762 0.14788735 0.66350069 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82250302 0.71925294 0.58708527 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88379496 0.97884146 0.59382511 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68694240 0.90884094 0.51951648 0.76985528 0.62549702 0.36006540 0.67162466 0.57330052 0.66533834 0.51382088 0.68491763 0.33450485 0.39914455 0.61876615 0.67377278 0.56061798 0.33810462 0.70061496 0.54388716 0.27807730 0.58744348 0.83285275 0.78351445 0.69957409 0.12082309 0.36566768 0.67175329 0.15789802 0.65054839 0.62156531 0.75845415 0.43465734 0.76082473 0.52450598 0.57027795 0.76579335 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 0.61337472 0.23285413 0.56347330 0.08125325 0.01825534 0.61833400 0.77054274 0.86086300 0.69578922 0.14594458 0.26821256 0.67268478 0.10584493 0.61830812 0.65467446 0.82925970 0.50331888 0.76667786 0.55145348 0.55797842 0.80521838 0.37178196 0.68170908 0.70306077 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96346501 0.87607235 14.28069985 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32109549 3.42536877 12.58797969 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.08544314 5.83457394 14.38395758 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30625041 8.20150289 12.61798117 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90900773 1.19758424 14.45554508 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10324009 3.44991559 12.56262953 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93392766 6.41178468 15.30958967 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12882322 8.34666081 12.77663998 9.39354066 3.79132597 15.23969436 5.29493477 2.13325762 15.30730079 6.09195602 4.71333265 16.91681122 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99047812 1.84699590 12.95834249 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44418701 4.31505744 13.95058088 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86468886 3.95745980 12.05708245 2.54296535 0.71836160 8.35383557 1.46772027 0.73588754 14.92077874 0.07447136 1.44373813 7.88134753 8.72748920 2.26093725 15.41238120 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.63740323 6.71004458 13.11998763 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62577601 9.19969466 13.86568974 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75658060 8.45876667 12.18013306 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08056430 5.31117689 15.87041717 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60778186 1.95442927 13.02593978 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91012465 4.19405443 13.73451629 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81696822 4.26232508 12.05935377 7.33201195 0.98390270 8.43667655 6.50269841 0.97198315 15.28228682 4.89063085 1.84583925 7.92346370 3.84186985 1.44106166 15.54428185 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01473263 7.00863081 13.75404584 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.61198090 9.53814442 13.91194465 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69378657 8.85603695 12.17106585 7.50171620 6.09504312 8.43549697 6.54452561 5.58642372 15.58733372 5.00683508 6.67405656 7.83667258 3.88939222 6.02945537 15.78493308 5.46284099 3.29459961 16.41378309 5.29981053 2.70967420 13.76243787 8.11558371 7.63481553 16.38939792 1.17733885 3.56318289 15.73762112 1.53860883 6.33915169 14.56183318 7.39061994 4.23544021 17.82435831 5.11095411 5.55697083 17.94076155 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 5.97691955 2.26900516 13.20087216 0.79175767 0.17788587 14.48613109 7.50841503 8.38852455 16.30072719 1.42213069 2.61354901 15.75944377 1.03138687 6.02499218 15.33750375 8.08057188 4.90450023 17.96148357 5.37353917 5.43712028 18.86439854 3.62276239 6.64279142 16.47108274 -------------------------------------------------------------------------------------------------------- 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 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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 1352 Maximum index for augmentation-charges 1357 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4237056E+04 (-0.2386397E+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 = 46156.91054403 -Hartree energ DENC = -76261.43457564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96808124 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01307501 eigenvalues EBANDS = -1931.46069482 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.05634623 eV energy without entropy = 4237.04327123 energy(sigma->0) = 4237.05198790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664871E+04 (-0.4564935E+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 = 46156.91054403 -Hartree energ DENC = -76261.43457564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96808124 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01060206 eigenvalues EBANDS = -6596.32921829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.81465019 eV energy without entropy = -427.82525225 energy(sigma->0) = -427.81818421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151563E+03 (-0.5129884E+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 = 46156.91054403 -Hartree energ DENC = -76261.43457564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96808124 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18529605 eigenvalues EBANDS = -7111.66017637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.97091428 eV energy without entropy = -943.15621033 energy(sigma->0) = -943.03267963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229441E+02 (-0.1224930E+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 = 46156.91054403 -Hartree energ DENC = -76261.43457564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96808124 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18928443 eigenvalues EBANDS = -7123.95857009 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.26531962 eV energy without entropy = -955.45460405 energy(sigma->0) = -955.32841443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4040069E+00 (-0.4034759E+00) number of electron 560.0000435 magnetization augmentation part 51.8841613 magnetization Broyden mixing: rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01 rms(prec ) = 0.84392E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -76261.43457564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96808124 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18907690 eigenvalues EBANDS = -7124.36236947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.66932653 eV energy without entropy = -955.85840343 energy(sigma->0) = -955.73235216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080359E+03 (-0.4716124E+02) number of electron 560.0000363 magnetization augmentation part 42.2441684 magnetization Broyden mixing: rms(total) = 0.37634E+01 rms(broyden)= 0.37610E+01 rms(prec ) = 0.37969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -77584.71729731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.83957998 PAW double counting = 45913.32144618 -45516.69442605 entropy T*S EENTRO = 0.06503192 eigenvalues EBANDS = -5753.07545699 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63340726 eV energy without entropy = -847.69843918 energy(sigma->0) = -847.65508456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5613926E+00 (-0.1466558E+01) number of electron 560.0000361 magnetization augmentation part 41.5613222 magnetization Broyden mixing: rms(total) = 0.14760E+01 rms(broyden)= 0.14757E+01 rms(prec ) = 0.15063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 1.2837 1.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -77803.90415769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.99887029 PAW double counting = 65554.15690525 -65157.21288648 entropy T*S EENTRO = 0.10785323 eigenvalues EBANDS = -5544.84631427 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07201465 eV energy without entropy = -847.17986788 energy(sigma->0) = -847.10796572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3423478E+00 (-0.1786813E+00) number of electron 560.0000365 magnetization augmentation part 41.7773870 magnetization Broyden mixing: rms(total) = 0.60724E+00 rms(broyden)= 0.60715E+00 rms(prec ) = 0.62597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 1.0713 1.0713 2.3564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -77918.54922223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.03769432 PAW double counting = 75861.53892043 -75464.62579770 entropy T*S EENTRO = 0.04899799 eigenvalues EBANDS = -5433.80797466 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72966684 eV energy without entropy = -846.77866483 energy(sigma->0) = -846.74599950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.8284925E-01 (-0.6954432E-01) number of electron 560.0000365 magnetization augmentation part 41.7065622 magnetization Broyden mixing: rms(total) = 0.15620E+00 rms(broyden)= 0.15584E+00 rms(prec ) = 0.17217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.4552 1.1208 1.1208 0.8097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78039.50561657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.28482225 PAW double counting = 83026.88331283 -82630.52947712 entropy T*S EENTRO = 0.06273074 eigenvalues EBANDS = -5317.47030473 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64681759 eV energy without entropy = -846.70954832 energy(sigma->0) = -846.66772783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) : 0.1206864E-01 (-0.1640263E-01) number of electron 560.0000365 magnetization augmentation part 41.6761693 magnetization Broyden mixing: rms(total) = 0.12222E+00 rms(broyden)= 0.12164E+00 rms(prec ) = 0.13752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2470 2.5007 1.2808 1.0620 0.8229 0.5685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78063.46580540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13117577 PAW double counting = 83244.36154803 -82848.01858847 entropy T*S EENTRO = 0.07645221 eigenvalues EBANDS = -5294.34724612 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63474895 eV energy without entropy = -846.71120117 energy(sigma->0) = -846.66023302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.3443135E-01 (-0.4640423E-02) number of electron 560.0000365 magnetization augmentation part 41.6688151 magnetization Broyden mixing: rms(total) = 0.80327E-01 rms(broyden)= 0.80027E-01 rms(prec ) = 0.10120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2414 2.4747 1.6900 0.9355 0.9355 0.8922 0.5203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78078.36873411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39369393 PAW double counting = 83152.06915030 -82755.68639157 entropy T*S EENTRO = 0.11908499 eigenvalues EBANDS = -5279.75483616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60031760 eV energy without entropy = -846.71940259 energy(sigma->0) = -846.64001260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) : 0.8201799E-02 (-0.1513221E-01) number of electron 560.0000363 magnetization augmentation part 41.6736493 magnetization Broyden mixing: rms(total) = 0.11190E+00 rms(broyden)= 0.11129E+00 rms(prec ) = 0.13106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1203 2.5379 1.4670 1.0515 1.0405 1.0405 0.4568 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78087.00215036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47838922 PAW double counting = 82908.04208206 -82511.60786924 entropy T*S EENTRO = 0.13206619 eigenvalues EBANDS = -5271.26234869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59211580 eV energy without entropy = -846.72418199 energy(sigma->0) = -846.63613787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.1059413E-01 (-0.5805874E-02) number of electron 560.0000364 magnetization augmentation part 41.6737328 magnetization Broyden mixing: rms(total) = 0.55051E-01 rms(broyden)= 0.54277E-01 rms(prec ) = 0.69940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 2.5549 1.6961 1.0619 1.0619 1.0328 0.4950 0.4950 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78096.86472910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57402575 PAW double counting = 82897.32519361 -82500.86778918 entropy T*S EENTRO = 0.13464485 eigenvalues EBANDS = -5261.51058263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58152167 eV energy without entropy = -846.71616652 energy(sigma->0) = -846.62640329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6059298E-02 (-0.2509339E-02) number of electron 560.0000364 magnetization augmentation part 41.6722064 magnetization Broyden mixing: rms(total) = 0.38129E-01 rms(broyden)= 0.37898E-01 rms(prec ) = 0.48573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0448 2.5689 1.6697 1.1420 1.1420 1.0589 0.5494 0.5494 0.4901 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78105.38294699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66309225 PAW double counting = 82767.15934757 -82370.67120019 entropy T*S EENTRO = 0.13783691 eigenvalues EBANDS = -5253.10930695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57546237 eV energy without entropy = -846.71329928 energy(sigma->0) = -846.62140801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.2058439E-02 (-0.1390045E-02) number of electron 560.0000364 magnetization augmentation part 41.6715090 magnetization Broyden mixing: rms(total) = 0.23365E-01 rms(broyden)= 0.23232E-01 rms(prec ) = 0.33461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0929 2.5396 2.5396 1.0008 1.0008 1.0431 1.0431 0.5318 0.5318 0.4616 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78113.42879063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71329325 PAW double counting = 82698.04358351 -82301.53499767 entropy T*S EENTRO = 0.14068079 eigenvalues EBANDS = -5245.13488821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57340394 eV energy without entropy = -846.71408472 energy(sigma->0) = -846.62029753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.1172409E-02 (-0.1555546E-02) number of electron 560.0000363 magnetization augmentation part 41.6707128 magnetization Broyden mixing: rms(total) = 0.48226E-01 rms(broyden)= 0.47974E-01 rms(prec ) = 0.63977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1114 2.5349 2.5349 1.2860 1.2860 1.0438 1.0438 0.8150 0.4946 0.4946 0.4604 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78128.75918862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80739444 PAW double counting = 82490.71400174 -82094.15853444 entropy T*S EENTRO = 0.14508053 eigenvalues EBANDS = -5229.95104503 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57457634 eV energy without entropy = -846.71965688 energy(sigma->0) = -846.62293652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.2416294E-02 (-0.1859255E-02) number of electron 560.0000364 magnetization augmentation part 41.6705388 magnetization Broyden mixing: rms(total) = 0.16565E-01 rms(broyden)= 0.16185E-01 rms(prec ) = 0.21818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1137 2.7027 2.5130 1.3692 1.3692 1.0623 1.0623 0.8187 0.8187 0.5088 0.5088 0.3990 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78137.17448176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83609423 PAW double counting = 82496.16629508 -82099.60224196 entropy T*S EENTRO = 0.14464845 eigenvalues EBANDS = -5221.57018912 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57216005 eV energy without entropy = -846.71680850 energy(sigma->0) = -846.62037620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.2455773E-02 (-0.3868726E-03) number of electron 560.0000364 magnetization augmentation part 41.6705304 magnetization Broyden mixing: rms(total) = 0.13251E-01 rms(broyden)= 0.13143E-01 rms(prec ) = 0.17634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 2.8802 2.5115 1.2596 1.2596 1.1671 1.1671 0.8330 0.7159 0.7159 0.4855 0.4855 0.4187 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78146.51375533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86855596 PAW double counting = 82498.11720421 -82101.54573898 entropy T*S EENTRO = 0.14692169 eigenvalues EBANDS = -5212.27551841 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57461582 eV energy without entropy = -846.72153752 energy(sigma->0) = -846.62358972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1809305E-02 (-0.2213003E-03) number of electron 560.0000364 magnetization augmentation part 41.6707405 magnetization Broyden mixing: rms(total) = 0.84337E-02 rms(broyden)= 0.83772E-02 rms(prec ) = 0.11546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 3.3795 2.5620 1.5193 1.5193 1.2812 1.1330 0.8307 0.8307 0.7321 0.7321 0.4884 0.4884 0.4102 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78151.32387192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88498164 PAW double counting = 82498.45138567 -82101.87707194 entropy T*S EENTRO = 0.14804435 eigenvalues EBANDS = -5207.48760796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57642513 eV energy without entropy = -846.72446948 energy(sigma->0) = -846.62577325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3976057E-02 (-0.2102679E-03) number of electron 560.0000363 magnetization augmentation part 41.6702887 magnetization Broyden mixing: rms(total) = 0.16487E-01 rms(broyden)= 0.16428E-01 rms(prec ) = 0.21241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 3.9950 2.5862 1.9451 1.2631 1.2631 1.0911 0.9752 0.9752 0.7232 0.7232 0.6438 0.4932 0.4932 0.4056 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78158.77387010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90660370 PAW double counting = 82507.05304112 -82110.47711566 entropy T*S EENTRO = 0.14860865 eigenvalues EBANDS = -5200.06538393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58040119 eV energy without entropy = -846.72900984 energy(sigma->0) = -846.62993740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1318368E-02 (-0.9362889E-04) number of electron 560.0000363 magnetization augmentation part 41.6700639 magnetization Broyden mixing: rms(total) = 0.63519E-02 rms(broyden)= 0.62926E-02 rms(prec ) = 0.76771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2079 4.2964 2.5839 2.2130 1.2253 1.2253 1.1173 1.1173 1.1236 0.7419 0.7419 0.7965 0.4953 0.4953 0.5185 0.4042 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78161.82427408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91068842 PAW double counting = 82526.41219259 -82129.83851271 entropy T*S EENTRO = 0.14855450 eigenvalues EBANDS = -5197.01808329 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58171955 eV energy without entropy = -846.73027405 energy(sigma->0) = -846.63123772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1274894E-02 (-0.3964034E-04) number of electron 560.0000364 magnetization augmentation part 41.6699376 magnetization Broyden mixing: rms(total) = 0.35741E-02 rms(broyden)= 0.35288E-02 rms(prec ) = 0.43230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 4.7871 2.6674 2.2651 1.4821 1.2335 1.2335 1.0962 1.0962 0.7711 0.7711 0.7803 0.7803 0.4932 0.4932 0.5314 0.4056 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78163.71274926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91375204 PAW double counting = 82540.75800375 -82144.18711941 entropy T*S EENTRO = 0.14864724 eigenvalues EBANDS = -5195.13124384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58299445 eV energy without entropy = -846.73164169 energy(sigma->0) = -846.63254353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1080913E-02 (-0.1656630E-04) number of electron 560.0000363 magnetization augmentation part 41.6696270 magnetization Broyden mixing: rms(total) = 0.33651E-02 rms(broyden)= 0.33483E-02 rms(prec ) = 0.44717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 5.6574 2.6298 2.5717 1.3523 1.3523 1.2130 1.0475 1.0475 1.0560 0.7557 0.7557 0.8401 0.8401 0.4927 0.4927 0.5051 0.4058 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78165.29814883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91525379 PAW double counting = 82548.34668511 -82151.77836557 entropy T*S EENTRO = 0.14882103 eigenvalues EBANDS = -5193.54603591 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58407536 eV energy without entropy = -846.73289639 energy(sigma->0) = -846.63368237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.5908982E-03 (-0.1121143E-04) number of electron 560.0000364 magnetization augmentation part 41.6696389 magnetization Broyden mixing: rms(total) = 0.16156E-02 rms(broyden)= 0.15834E-02 rms(prec ) = 0.19410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 6.1918 2.7340 2.5651 1.5949 1.5949 1.2031 1.2031 1.1050 1.1050 0.7503 0.7503 0.7644 0.7644 0.7003 0.4925 0.4925 0.2313 0.4060 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78166.18896160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91557679 PAW double counting = 82553.45118160 -82156.88371255 entropy T*S EENTRO = 0.14854652 eigenvalues EBANDS = -5192.65501206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58466626 eV energy without entropy = -846.73321278 energy(sigma->0) = -846.63418177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) :-0.3436189E-03 (-0.4298421E-05) number of electron 560.0000364 magnetization augmentation part 41.6697469 magnetization Broyden mixing: rms(total) = 0.11174E-02 rms(broyden)= 0.11111E-02 rms(prec ) = 0.13448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 6.9262 2.7157 2.5194 2.4607 1.2942 1.2942 1.2812 1.0758 1.0758 0.9020 0.9020 0.7488 0.7488 0.6703 0.6703 0.4925 0.4925 0.2313 0.4060 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78166.72226413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91534511 PAW double counting = 82552.00451103 -82155.43698143 entropy T*S EENTRO = 0.14861055 eigenvalues EBANDS = -5192.12194603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58500988 eV energy without entropy = -846.73362043 energy(sigma->0) = -846.63454673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1979564E-03 (-0.1364802E-05) number of electron 560.0000364 magnetization augmentation part 41.6697320 magnetization Broyden mixing: rms(total) = 0.53764E-03 rms(broyden)= 0.53393E-03 rms(prec ) = 0.65498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 7.4542 3.1366 2.4777 2.4777 1.3485 1.3485 1.1303 1.1303 1.1039 1.1039 0.7500 0.7500 0.9296 0.7862 0.7862 0.6697 0.2313 0.4925 0.4925 0.4061 0.4988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78166.91607286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91531703 PAW double counting = 82550.21192187 -82153.64439231 entropy T*S EENTRO = 0.14850743 eigenvalues EBANDS = -5191.92820403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58520783 eV energy without entropy = -846.73371527 energy(sigma->0) = -846.63471031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.9077612E-04 (-0.9418875E-06) number of electron 560.0000364 magnetization augmentation part 41.6696757 magnetization Broyden mixing: rms(total) = 0.43046E-03 rms(broyden)= 0.42825E-03 rms(prec ) = 0.52220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 7.6349 3.2781 2.5440 2.1514 2.1514 1.2777 1.2777 0.9839 0.9839 1.0623 1.0623 0.7490 0.7490 0.8416 0.8416 0.7395 0.7395 0.2313 0.4925 0.4925 0.4061 0.4989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78167.00104248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91526684 PAW double counting = 82550.21286283 -82153.64535421 entropy T*S EENTRO = 0.14845092 eigenvalues EBANDS = -5191.84319753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58529861 eV energy without entropy = -846.73374953 energy(sigma->0) = -846.63478225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3177809E-04 (-0.5289640E-06) number of electron 560.0000364 magnetization augmentation part 41.6696938 magnetization Broyden mixing: rms(total) = 0.45826E-03 rms(broyden)= 0.45729E-03 rms(prec ) = 0.58697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 7.6103 3.3286 2.4702 2.3813 2.3813 1.3386 1.3386 0.9708 0.9708 1.0418 1.0418 0.7484 0.7484 0.7834 0.7834 0.8417 0.2313 0.7690 0.4925 0.4925 0.6333 0.4061 0.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78167.01138799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91522916 PAW double counting = 82550.26869944 -82153.70099835 entropy T*S EENTRO = 0.14843679 eigenvalues EBANDS = -5191.83302446 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58533039 eV energy without entropy = -846.73376717 energy(sigma->0) = -846.63480932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1249675E-04 (-0.1604154E-06) number of electron 560.0000364 magnetization augmentation part 41.6697057 magnetization Broyden mixing: rms(total) = 0.32716E-03 rms(broyden)= 0.32679E-03 rms(prec ) = 0.40018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 7.9052 3.8163 2.5687 2.4668 2.4668 1.3462 1.3462 1.1145 1.1145 1.0309 1.0309 1.0536 1.0536 0.7474 0.7474 0.8468 0.7567 0.7567 0.2313 0.4925 0.4925 0.6493 0.4061 0.4985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78166.99739149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91512190 PAW double counting = 82550.13330600 -82153.56555473 entropy T*S EENTRO = 0.14843061 eigenvalues EBANDS = -5191.84697020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58534288 eV energy without entropy = -846.73377350 energy(sigma->0) = -846.63481975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.1033158E-04 (-0.1168955E-06) number of electron 560.0000364 magnetization augmentation part 41.6697107 magnetization Broyden mixing: rms(total) = 0.17435E-03 rms(broyden)= 0.17119E-03 rms(prec ) = 0.20815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 8.0286 4.2622 2.7951 2.6067 2.3817 1.2785 1.2785 1.2886 1.0482 1.0482 1.1662 1.1662 0.7469 0.7469 0.9873 0.9873 0.2313 0.7925 0.7925 0.4925 0.4925 0.7204 0.6899 0.4061 0.4986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78166.99977708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91523045 PAW double counting = 82550.02790448 -82153.46020071 entropy T*S EENTRO = 0.14840813 eigenvalues EBANDS = -5191.84463351 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58535322 eV energy without entropy = -846.73376134 energy(sigma->0) = -846.63482259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3498761E-05 (-0.8063921E-07) number of electron 560.0000364 magnetization augmentation part 41.6697107 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.91054403 -Hartree energ DENC = -78166.98730619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91520027 PAW double counting = 82549.92781713 -82153.36012295 entropy T*S EENTRO = 0.14837885 eigenvalues EBANDS = -5191.85703884 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58535672 eV energy without entropy = -846.73373556 energy(sigma->0) = -846.63481633 -------------------------------------------------------------------------------------------------------- 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 -90.0939 2 -90.1109 3 -90.1359 4 -89.9195 5 -89.9685 6 -90.1055 7 -90.2730 8 -90.0445 9 -90.0662 10 -89.6324 11 -89.9190 12 -90.2190 13 -90.1033 14 -90.0252 15 -90.2195 16 -90.0705 17 -90.9559 18 -89.9233 19 -90.1890 20 -90.0735 21 -90.2523 22 -90.0157 23 -89.9976 24 -90.5436 25 -89.9242 26 -90.3389 27 -90.0845 28 -91.0737 29 -90.6434 30 -90.4108 31 -90.1027 32 -75.4736 33 -76.0890 34 -75.9857 35 -76.0137 36 -76.4678 37 -75.9425 38 -75.9809 39 -75.6634 40 -75.9861 41 -76.1346 42 -76.0073 43 -75.7413 44 -75.9713 45 -76.2488 46 -75.9445 47 -76.4894 48 -75.4559 49 -75.9354 50 -75.9409 51 -75.8631 52 -76.4545 53 -76.0559 54 -75.9977 55 -76.1103 56 -75.9936 57 -76.1023 58 -76.0034 59 -76.1532 60 -75.9403 61 -75.9090 62 -76.3377 63 -75.4621 64 -76.2604 65 -75.9469 66 -76.7004 67 -76.5008 68 -76.2030 69 -75.9478 70 -76.4004 71 -76.0060 72 -76.1865 73 -75.9994 74 -76.3434 75 -76.0130 76 -76.5117 77 -76.0636 78 -76.1974 79 -75.4600 80 -75.8837 81 -75.9281 82 -76.3885 83 -76.5054 84 -75.9926 85 -75.9764 86 -76.7243 87 -76.0156 88 -76.3219 89 -76.0118 90 -76.2431 91 -75.9500 92 -76.0108 93 -75.9640 94 -75.7591 95 -76.2478 96 -76.2038 97 -76.1500 98 -76.1315 99 -75.7493 100 -75.7941 101 -75.9342 102 -38.9532 103 -40.6987 104 -38.9663 105 -40.6775 106 -38.9354 107 -40.7259 108 -38.9536 109 -40.7317 110 -40.2012 111 -40.2228 112 -40.4174 113 -39.9862 114 -39.7779 115 -40.1277 116 -40.3060 117 -40.1696 E-fermi : -2.3039 XC(G=0): -6.1298 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.2027 2.00000 2 -21.6832 2.00000 3 -21.6243 2.00000 4 -21.5252 2.00000 5 -21.4987 2.00000 6 -21.3817 2.00000 7 -21.3734 2.00000 8 -21.3451 2.00000 9 -21.3143 2.00000 10 -21.2815 2.00000 11 -21.2691 2.00000 12 -21.2508 2.00000 13 -21.1783 2.00000 14 -21.1075 2.00000 15 -21.0157 2.00000 16 -20.9702 2.00000 17 -20.9204 2.00000 18 -20.9094 2.00000 19 -20.8148 2.00000 20 -20.8099 2.00000 21 -20.7702 2.00000 22 -20.7637 2.00000 23 -20.7475 2.00000 24 -20.6910 2.00000 25 -20.5888 2.00000 26 -20.5218 2.00000 27 -20.4460 2.00000 28 -20.4071 2.00000 29 -20.3396 2.00000 30 -20.3229 2.00000 31 -20.3074 2.00000 32 -20.2756 2.00000 33 -20.2458 2.00000 34 -20.1830 2.00000 35 -20.1628 2.00000 36 -20.1154 2.00000 37 -20.1022 2.00000 38 -20.0799 2.00000 39 -20.0524 2.00000 40 -20.0276 2.00000 41 -20.0032 2.00000 42 -19.9459 2.00000 43 -19.9298 2.00000 44 -19.9153 2.00000 45 -19.8769 2.00000 46 -19.8515 2.00000 47 -19.8277 2.00000 48 -19.8179 2.00000 49 -19.7996 2.00000 50 -19.7447 2.00000 51 -19.7303 2.00000 52 -19.7238 2.00000 53 -19.7034 2.00000 54 -19.6847 2.00000 55 -19.6684 2.00000 56 -19.6647 2.00000 57 -19.6630 2.00000 58 -19.6558 2.00000 59 -19.6358 2.00000 60 -19.6353 2.00000 61 -19.6267 2.00000 62 -19.6178 2.00000 63 -19.6140 2.00000 64 -19.5963 2.00000 65 -19.5821 2.00000 66 -19.5680 2.00000 67 -19.5594 2.00000 68 -19.5486 2.00000 69 -19.5445 2.00000 70 -19.4256 2.00000 71 -11.5304 2.00000 72 -11.0970 2.00000 73 -11.0136 2.00000 74 -10.7626 2.00000 75 -10.7537 2.00000 76 -10.7169 2.00000 77 -10.6945 2.00000 78 -10.6574 2.00000 79 -10.6220 2.00000 80 -10.4866 2.00000 81 -10.3306 2.00000 82 -9.9652 2.00000 83 -9.9498 2.00000 84 -9.8893 2.00000 85 -9.7786 2.00000 86 -9.7649 2.00000 87 -9.7442 2.00000 88 -9.6850 2.00000 89 -9.6752 2.00000 90 -9.5799 2.00000 91 -9.5568 2.00000 92 -9.2417 2.00000 93 -9.0096 2.00000 94 -8.8982 2.00000 95 -8.8640 2.00000 96 -8.7950 2.00000 97 -8.7388 2.00000 98 -8.7230 2.00000 99 -8.6195 2.00000 100 -8.5707 2.00000 101 -8.5405 2.00000 102 -8.5005 2.00000 103 -8.4162 2.00000 104 -8.3487 2.00000 105 -8.2970 2.00000 106 -8.2363 2.00000 107 -8.1627 2.00000 108 -8.1181 2.00000 109 -8.0316 2.00000 110 -8.0170 2.00000 111 -8.0100 2.00000 112 -7.9858 2.00000 113 -7.9012 2.00000 114 -7.8791 2.00000 115 -7.8739 2.00000 116 -7.8299 2.00000 117 -7.8151 2.00000 118 -7.7985 2.00000 119 -7.7477 2.00000 120 -7.7185 2.00000 121 -7.6932 2.00000 122 -7.6462 2.00000 123 -7.6453 2.00000 124 -7.6023 2.00000 125 -7.5583 2.00000 126 -7.5303 2.00000 127 -7.5116 2.00000 128 -7.4745 2.00000 129 -7.4634 2.00000 130 -7.4448 2.00000 131 -7.4031 2.00000 132 -7.3958 2.00000 133 -7.3445 2.00000 134 -7.3313 2.00000 135 -7.3293 2.00000 136 -7.2441 2.00000 137 -7.1904 2.00000 138 -7.1754 2.00000 139 -6.9563 2.00000 140 -6.8689 2.00000 141 -6.7275 2.00000 142 -6.3533 2.00000 143 -6.0672 2.00000 144 -5.8155 2.00000 145 -5.7374 2.00000 146 -5.6634 2.00000 147 -5.6595 2.00000 148 -5.5853 2.00000 149 -5.5004 2.00000 150 -5.4710 2.00000 151 -5.4241 2.00000 152 -5.4049 2.00000 153 -5.3822 2.00000 154 -5.3473 2.00000 155 -5.3308 2.00000 156 -5.2870 2.00000 157 -5.2712 2.00000 158 -5.2675 2.00000 159 -5.2410 2.00000 160 -5.2153 2.00000 161 -5.1950 2.00000 162 -5.1544 2.00000 163 -5.1355 2.00000 164 -5.1220 2.00000 165 -5.1050 2.00000 166 -5.0873 2.00000 167 -5.0328 2.00000 168 -4.9929 2.00000 169 -4.9576 2.00000 170 -4.9305 2.00000 171 -4.9054 2.00000 172 -4.8844 2.00000 173 -4.8743 2.00000 174 -4.8335 2.00000 175 -4.8227 2.00000 176 -4.8084 2.00000 177 -4.7835 2.00000 178 -4.7543 2.00000 179 -4.7073 2.00000 180 -4.6994 2.00000 181 -4.6684 2.00000 182 -4.6414 2.00000 183 -4.6350 2.00000 184 -4.6217 2.00000 185 -4.5795 2.00000 186 -4.5606 2.00000 187 -4.5445 2.00000 188 -4.5354 2.00000 189 -4.5343 2.00000 190 -4.5132 2.00000 191 -4.4959 2.00000 192 -4.4438 2.00000 193 -4.4303 2.00000 194 -4.4106 2.00000 195 -4.4010 2.00000 196 -4.3938 2.00000 197 -4.3448 2.00000 198 -4.3378 2.00000 199 -4.3253 2.00000 200 -4.2761 2.00000 201 -4.2455 2.00000 202 -4.2059 2.00000 203 -4.1805 2.00000 204 -4.1577 2.00000 205 -4.1432 2.00000 206 -4.1262 2.00000 207 -4.1091 2.00000 208 -4.0806 2.00000 209 -4.0623 2.00000 210 -4.0417 2.00000 211 -4.0360 2.00000 212 -4.0203 2.00000 213 -3.9764 2.00000 214 -3.9049 2.00000 215 -3.8833 2.00000 216 -3.8639 2.00000 217 -3.8393 2.00000 218 -3.8061 2.00000 219 -3.7826 2.00000 220 -3.7697 2.00000 221 -3.7571 2.00000 222 -3.7335 2.00000 223 -3.7151 2.00000 224 -3.6870 2.00000 225 -3.6561 2.00000 226 -3.6238 2.00000 227 -3.6118 2.00000 228 -3.5913 2.00000 229 -3.5870 2.00000 230 -3.5716 2.00000 231 -3.5573 2.00000 232 -3.5522 2.00000 233 -3.5392 2.00000 234 -3.4844 2.00000 235 -3.4764 2.00000 236 -3.4209 2.00000 237 -3.4175 2.00000 238 -3.4020 2.00000 239 -3.3795 2.00000 240 -3.3649 2.00000 241 -3.3581 2.00000 242 -3.3159 2.00000 243 -3.2930 2.00000 244 -3.2754 2.00000 245 -3.2452 2.00000 246 -3.2107 2.00000 247 -3.1889 2.00000 248 -3.1666 2.00000 249 -3.1556 2.00000 250 -3.1492 2.00000 251 -3.1210 2.00000 252 -3.1037 2.00000 253 -3.0782 2.00000 254 -3.0511 2.00000 255 -3.0251 2.00000 256 -3.0050 2.00001 257 -2.9945 2.00001 258 -2.9609 2.00003 259 -2.9574 2.00004 260 -2.9413 2.00006 261 -2.9329 2.00008 262 -2.9011 2.00020 263 -2.8810 2.00035 264 -2.8594 2.00061 265 -2.8502 2.00077 266 -2.8027 2.00238 267 -2.7539 2.00658 268 -2.7401 2.00853 269 -2.6947 2.01851 270 -2.6677 2.02743 271 -2.6581 2.03115 272 -2.6049 2.05485 273 -2.5500 2.07091 274 -2.5428 2.07062 275 -2.5039 2.05029 276 -2.4897 2.03219 277 -2.4554 1.95674 278 -2.4285 1.86006 279 -2.4037 1.73920 280 -2.3942 1.68424 281 2.7026 -0.00000 282 3.1119 0.00000 283 3.6604 0.00000 284 4.0628 0.00000 285 4.3677 0.00000 286 4.3864 0.00000 287 4.4792 0.00000 288 4.5868 0.00000 289 4.6688 0.00000 290 4.8558 0.00000 291 4.9920 0.00000 292 5.0857 0.00000 293 5.1110 0.00000 294 5.2643 0.00000 295 5.2982 0.00000 296 5.3534 0.00000 297 5.3958 0.00000 298 5.4523 0.00000 299 5.5144 0.00000 300 5.5626 0.00000 301 5.5800 0.00000 302 5.7422 0.00000 303 5.7859 0.00000 304 5.8260 0.00000 305 5.8868 0.00000 306 5.9592 0.00000 307 6.0220 0.00000 308 6.1280 0.00000 309 6.1523 0.00000 310 6.2342 0.00000 311 6.2407 0.00000 312 6.2799 0.00000 313 6.3276 0.00000 314 6.3790 0.00000 315 6.4260 0.00000 316 6.4393 0.00000 317 6.4756 0.00000 318 6.5008 0.00000 319 6.5496 0.00000 320 6.5706 0.00000 321 6.6157 0.00000 322 6.6216 0.00000 323 6.6461 0.00000 324 6.7097 0.00000 325 6.7317 0.00000 326 6.7819 0.00000 327 6.7951 0.00000 328 6.8215 0.00000 329 6.8589 0.00000 330 6.8938 0.00000 331 6.9218 0.00000 332 6.9442 0.00000 333 6.9604 0.00000 334 7.0042 0.00000 335 7.0225 0.00000 336 7.0728 0.00000 337 7.1028 0.00000 338 7.1229 0.00000 339 7.1285 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1840 2.00000 2 -21.7200 2.00000 3 -21.5894 2.00000 4 -21.5276 2.00000 5 -21.4598 2.00000 6 -21.4481 2.00000 7 -21.4079 2.00000 8 -21.3420 2.00000 9 -21.2818 2.00000 10 -21.2562 2.00000 11 -21.2308 2.00000 12 -21.1911 2.00000 13 -21.1547 2.00000 14 -21.1373 2.00000 15 -21.1205 2.00000 16 -21.0857 2.00000 17 -21.0340 2.00000 18 -20.9837 2.00000 19 -20.7969 2.00000 20 -20.7702 2.00000 21 -20.7368 2.00000 22 -20.7237 2.00000 23 -20.6654 2.00000 24 -20.6237 2.00000 25 -20.5009 2.00000 26 -20.4800 2.00000 27 -20.4506 2.00000 28 -20.4259 2.00000 29 -20.4149 2.00000 30 -20.3714 2.00000 31 -20.2733 2.00000 32 -20.2417 2.00000 33 -20.1765 2.00000 34 -20.1735 2.00000 35 -20.1518 2.00000 36 -20.1497 2.00000 37 -20.1277 2.00000 38 -20.0608 2.00000 39 -20.0352 2.00000 40 -20.0242 2.00000 41 -19.9764 2.00000 42 -19.9431 2.00000 43 -19.9105 2.00000 44 -19.8886 2.00000 45 -19.8784 2.00000 46 -19.8597 2.00000 47 -19.8411 2.00000 48 -19.8247 2.00000 49 -19.7825 2.00000 50 -19.7810 2.00000 51 -19.7543 2.00000 52 -19.7207 2.00000 53 -19.7093 2.00000 54 -19.7014 2.00000 55 -19.6831 2.00000 56 -19.6688 2.00000 57 -19.6617 2.00000 58 -19.6573 2.00000 59 -19.6463 2.00000 60 -19.6404 2.00000 61 -19.6366 2.00000 62 -19.6284 2.00000 63 -19.6240 2.00000 64 -19.6099 2.00000 65 -19.5950 2.00000 66 -19.5677 2.00000 67 -19.5636 2.00000 68 -19.5478 2.00000 69 -19.5448 2.00000 70 -19.4224 2.00000 71 -11.3004 2.00000 72 -11.2101 2.00000 73 -10.9985 2.00000 74 -10.8985 2.00000 75 -10.8535 2.00000 76 -10.6840 2.00000 77 -10.5207 2.00000 78 -10.4953 2.00000 79 -10.4516 2.00000 80 -10.4164 2.00000 81 -10.3740 2.00000 82 -10.3338 2.00000 83 -10.3059 2.00000 84 -10.1767 2.00000 85 -9.8480 2.00000 86 -9.7947 2.00000 87 -9.7909 2.00000 88 -9.6679 2.00000 89 -9.3087 2.00000 90 -9.1574 2.00000 91 -9.1270 2.00000 92 -9.0646 2.00000 93 -9.0563 2.00000 94 -9.0327 2.00000 95 -8.9986 2.00000 96 -8.9190 2.00000 97 -8.8891 2.00000 98 -8.7892 2.00000 99 -8.7296 2.00000 100 -8.6887 2.00000 101 -8.5630 2.00000 102 -8.5056 2.00000 103 -8.3866 2.00000 104 -8.3503 2.00000 105 -8.2603 2.00000 106 -8.2268 2.00000 107 -8.1490 2.00000 108 -8.0738 2.00000 109 -8.0502 2.00000 110 -8.0204 2.00000 111 -8.0121 2.00000 112 -8.0029 2.00000 113 -7.9368 2.00000 114 -7.8639 2.00000 115 -7.8389 2.00000 116 -7.8180 2.00000 117 -7.8096 2.00000 118 -7.7679 2.00000 119 -7.7456 2.00000 120 -7.7010 2.00000 121 -7.6669 2.00000 122 -7.6012 2.00000 123 -7.5984 2.00000 124 -7.5610 2.00000 125 -7.5544 2.00000 126 -7.5401 2.00000 127 -7.5055 2.00000 128 -7.4911 2.00000 129 -7.4778 2.00000 130 -7.4479 2.00000 131 -7.4061 2.00000 132 -7.3890 2.00000 133 -7.3739 2.00000 134 -7.3503 2.00000 135 -7.3351 2.00000 136 -7.2905 2.00000 137 -7.2446 2.00000 138 -7.2253 2.00000 139 -6.9186 2.00000 140 -6.8578 2.00000 141 -6.7119 2.00000 142 -6.4023 2.00000 143 -5.9937 2.00000 144 -5.8532 2.00000 145 -5.7113 2.00000 146 -5.7052 2.00000 147 -5.6916 2.00000 148 -5.5776 2.00000 149 -5.5484 2.00000 150 -5.4492 2.00000 151 -5.4423 2.00000 152 -5.4091 2.00000 153 -5.3828 2.00000 154 -5.3563 2.00000 155 -5.3078 2.00000 156 -5.2725 2.00000 157 -5.2219 2.00000 158 -5.2140 2.00000 159 -5.1950 2.00000 160 -5.1797 2.00000 161 -5.1608 2.00000 162 -5.1322 2.00000 163 -5.1157 2.00000 164 -5.0870 2.00000 165 -5.0660 2.00000 166 -5.0642 2.00000 167 -5.0390 2.00000 168 -5.0140 2.00000 169 -4.9726 2.00000 170 -4.9618 2.00000 171 -4.9387 2.00000 172 -4.9218 2.00000 173 -4.9152 2.00000 174 -4.8910 2.00000 175 -4.8748 2.00000 176 -4.8381 2.00000 177 -4.8334 2.00000 178 -4.7516 2.00000 179 -4.7349 2.00000 180 -4.7110 2.00000 181 -4.6930 2.00000 182 -4.6618 2.00000 183 -4.6236 2.00000 184 -4.6036 2.00000 185 -4.5877 2.00000 186 -4.5587 2.00000 187 -4.5541 2.00000 188 -4.5241 2.00000 189 -4.5097 2.00000 190 -4.4679 2.00000 191 -4.4636 2.00000 192 -4.4394 2.00000 193 -4.4209 2.00000 194 -4.3973 2.00000 195 -4.3895 2.00000 196 -4.3653 2.00000 197 -4.3251 2.00000 198 -4.2826 2.00000 199 -4.2752 2.00000 200 -4.2658 2.00000 201 -4.2448 2.00000 202 -4.2004 2.00000 203 -4.1773 2.00000 204 -4.1288 2.00000 205 -4.1159 2.00000 206 -4.0926 2.00000 207 -4.0834 2.00000 208 -4.0437 2.00000 209 -4.0335 2.00000 210 -4.0088 2.00000 211 -3.9927 2.00000 212 -3.9626 2.00000 213 -3.9544 2.00000 214 -3.9481 2.00000 215 -3.9316 2.00000 216 -3.9113 2.00000 217 -3.8742 2.00000 218 -3.8418 2.00000 219 -3.7985 2.00000 220 -3.7921 2.00000 221 -3.7737 2.00000 222 -3.7490 2.00000 223 -3.7343 2.00000 224 -3.7203 2.00000 225 -3.7090 2.00000 226 -3.6702 2.00000 227 -3.6652 2.00000 228 -3.6254 2.00000 229 -3.6113 2.00000 230 -3.6009 2.00000 231 -3.5679 2.00000 232 -3.5654 2.00000 233 -3.5493 2.00000 234 -3.5082 2.00000 235 -3.4974 2.00000 236 -3.4543 2.00000 237 -3.4368 2.00000 238 -3.4209 2.00000 239 -3.3937 2.00000 240 -3.3826 2.00000 241 -3.3364 2.00000 242 -3.2790 2.00000 243 -3.2461 2.00000 244 -3.2438 2.00000 245 -3.2205 2.00000 246 -3.2152 2.00000 247 -3.1708 2.00000 248 -3.1620 2.00000 249 -3.1497 2.00000 250 -3.1445 2.00000 251 -3.1063 2.00000 252 -3.0699 2.00000 253 -3.0567 2.00000 254 -3.0459 2.00000 255 -3.0151 2.00001 256 -3.0030 2.00001 257 -2.9752 2.00002 258 -2.9667 2.00003 259 -2.9386 2.00007 260 -2.9246 2.00010 261 -2.9159 2.00013 262 -2.8863 2.00030 263 -2.8690 2.00048 264 -2.8422 2.00094 265 -2.8120 2.00193 266 -2.8063 2.00220 267 -2.7647 2.00531 268 -2.7206 2.01210 269 -2.7108 2.01428 270 -2.6948 2.01846 271 -2.6076 2.05364 272 -2.6046 2.05501 273 -2.5799 2.06494 274 -2.5444 2.07076 275 -2.5263 2.06634 276 -2.4952 2.03994 277 -2.4888 2.03085 278 -2.4629 1.97753 279 -2.4453 1.92461 280 -2.4139 1.79255 281 2.9715 -0.00000 282 3.5259 0.00000 283 3.6107 0.00000 284 3.7997 0.00000 285 4.0477 0.00000 286 4.2310 0.00000 287 4.4621 0.00000 288 4.6528 0.00000 289 4.7114 0.00000 290 4.7404 0.00000 291 4.7957 0.00000 292 4.8902 0.00000 293 5.0474 0.00000 294 5.1289 0.00000 295 5.1868 0.00000 296 5.3225 0.00000 297 5.4834 0.00000 298 5.5722 0.00000 299 5.6393 0.00000 300 5.6491 0.00000 301 5.7673 0.00000 302 5.7903 0.00000 303 5.8314 0.00000 304 5.9185 0.00000 305 5.9601 0.00000 306 5.9992 0.00000 307 6.0454 0.00000 308 6.1201 0.00000 309 6.1855 0.00000 310 6.2173 0.00000 311 6.2189 0.00000 312 6.2560 0.00000 313 6.2935 0.00000 314 6.3504 0.00000 315 6.4308 0.00000 316 6.4587 0.00000 317 6.4815 0.00000 318 6.5540 0.00000 319 6.5934 0.00000 320 6.6133 0.00000 321 6.6668 0.00000 322 6.6867 0.00000 323 6.7112 0.00000 324 6.7516 0.00000 325 6.7696 0.00000 326 6.8098 0.00000 327 6.8300 0.00000 328 6.8550 0.00000 329 6.8683 0.00000 330 6.9023 0.00000 331 6.9278 0.00000 332 6.9446 0.00000 333 6.9727 0.00000 334 6.9885 0.00000 335 7.0214 0.00000 336 7.0385 0.00000 337 7.0646 0.00000 338 7.1191 0.00000 339 7.1583 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1904 2.00000 2 -21.6705 2.00000 3 -21.5804 2.00000 4 -21.5405 2.00000 5 -21.4982 2.00000 6 -21.4567 2.00000 7 -21.4344 2.00000 8 -21.3031 2.00000 9 -21.2438 2.00000 10 -21.2306 2.00000 11 -21.2193 2.00000 12 -21.2135 2.00000 13 -21.1906 2.00000 14 -21.1239 2.00000 15 -21.1196 2.00000 16 -21.1163 2.00000 17 -21.1074 2.00000 18 -20.9134 2.00000 19 -20.8326 2.00000 20 -20.8040 2.00000 21 -20.7597 2.00000 22 -20.6782 2.00000 23 -20.6440 2.00000 24 -20.5560 2.00000 25 -20.5164 2.00000 26 -20.4864 2.00000 27 -20.4641 2.00000 28 -20.4203 2.00000 29 -20.4007 2.00000 30 -20.3855 2.00000 31 -20.3021 2.00000 32 -20.2254 2.00000 33 -20.1994 2.00000 34 -20.1954 2.00000 35 -20.1925 2.00000 36 -20.1622 2.00000 37 -20.0954 2.00000 38 -20.0525 2.00000 39 -20.0317 2.00000 40 -19.9950 2.00000 41 -19.9636 2.00000 42 -19.9274 2.00000 43 -19.9155 2.00000 44 -19.8934 2.00000 45 -19.8755 2.00000 46 -19.8468 2.00000 47 -19.8292 2.00000 48 -19.8108 2.00000 49 -19.7882 2.00000 50 -19.7517 2.00000 51 -19.7316 2.00000 52 -19.7216 2.00000 53 -19.7091 2.00000 54 -19.6995 2.00000 55 -19.6784 2.00000 56 -19.6646 2.00000 57 -19.6635 2.00000 58 -19.6573 2.00000 59 -19.6562 2.00000 60 -19.6441 2.00000 61 -19.6180 2.00000 62 -19.6121 2.00000 63 -19.6105 2.00000 64 -19.6059 2.00000 65 -19.6034 2.00000 66 -19.6014 2.00000 67 -19.5931 2.00000 68 -19.5904 2.00000 69 -19.5673 2.00000 70 -19.4182 2.00000 71 -11.3287 2.00000 72 -11.2639 2.00000 73 -11.0333 2.00000 74 -10.9144 2.00000 75 -10.7112 2.00000 76 -10.6361 2.00000 77 -10.5403 2.00000 78 -10.4547 2.00000 79 -10.4226 2.00000 80 -10.3679 2.00000 81 -10.3603 2.00000 82 -10.3524 2.00000 83 -10.3182 2.00000 84 -10.2657 2.00000 85 -9.9117 2.00000 86 -9.8945 2.00000 87 -9.6861 2.00000 88 -9.6514 2.00000 89 -9.2830 2.00000 90 -9.1338 2.00000 91 -9.1288 2.00000 92 -9.0817 2.00000 93 -9.0433 2.00000 94 -9.0377 2.00000 95 -8.9785 2.00000 96 -8.9688 2.00000 97 -8.9031 2.00000 98 -8.7221 2.00000 99 -8.6382 2.00000 100 -8.4961 2.00000 101 -8.4537 2.00000 102 -8.4522 2.00000 103 -8.4145 2.00000 104 -8.3866 2.00000 105 -8.3699 2.00000 106 -8.2822 2.00000 107 -8.2693 2.00000 108 -8.2331 2.00000 109 -8.2091 2.00000 110 -8.0874 2.00000 111 -8.0090 2.00000 112 -7.9623 2.00000 113 -7.9363 2.00000 114 -7.8729 2.00000 115 -7.8470 2.00000 116 -7.8148 2.00000 117 -7.7837 2.00000 118 -7.7761 2.00000 119 -7.7214 2.00000 120 -7.6694 2.00000 121 -7.6499 2.00000 122 -7.6274 2.00000 123 -7.5928 2.00000 124 -7.5734 2.00000 125 -7.5556 2.00000 126 -7.5431 2.00000 127 -7.5312 2.00000 128 -7.5136 2.00000 129 -7.4616 2.00000 130 -7.4442 2.00000 131 -7.4224 2.00000 132 -7.3980 2.00000 133 -7.3943 2.00000 134 -7.3393 2.00000 135 -7.2928 2.00000 136 -7.2786 2.00000 137 -7.2505 2.00000 138 -7.1844 2.00000 139 -6.9531 2.00000 140 -6.8649 2.00000 141 -6.7328 2.00000 142 -6.3484 2.00000 143 -6.0239 2.00000 144 -5.8259 2.00000 145 -5.6792 2.00000 146 -5.6359 2.00000 147 -5.5140 2.00000 148 -5.4933 2.00000 149 -5.4875 2.00000 150 -5.4566 2.00000 151 -5.4167 2.00000 152 -5.4070 2.00000 153 -5.3830 2.00000 154 -5.3761 2.00000 155 -5.3519 2.00000 156 -5.3199 2.00000 157 -5.3078 2.00000 158 -5.2888 2.00000 159 -5.2293 2.00000 160 -5.2132 2.00000 161 -5.1906 2.00000 162 -5.1464 2.00000 163 -5.1053 2.00000 164 -5.0843 2.00000 165 -5.0488 2.00000 166 -5.0363 2.00000 167 -5.0187 2.00000 168 -4.9957 2.00000 169 -4.9546 2.00000 170 -4.9466 2.00000 171 -4.9278 2.00000 172 -4.9071 2.00000 173 -4.8959 2.00000 174 -4.8886 2.00000 175 -4.8253 2.00000 176 -4.7986 2.00000 177 -4.7783 2.00000 178 -4.7470 2.00000 179 -4.7388 2.00000 180 -4.7081 2.00000 181 -4.6872 2.00000 182 -4.6741 2.00000 183 -4.6468 2.00000 184 -4.6355 2.00000 185 -4.6028 2.00000 186 -4.5956 2.00000 187 -4.5842 2.00000 188 -4.5664 2.00000 189 -4.5378 2.00000 190 -4.5251 2.00000 191 -4.4897 2.00000 192 -4.4562 2.00000 193 -4.4330 2.00000 194 -4.4043 2.00000 195 -4.3954 2.00000 196 -4.3699 2.00000 197 -4.3372 2.00000 198 -4.3218 2.00000 199 -4.2847 2.00000 200 -4.2533 2.00000 201 -4.2131 2.00000 202 -4.1847 2.00000 203 -4.1469 2.00000 204 -4.1311 2.00000 205 -4.1041 2.00000 206 -4.0822 2.00000 207 -4.0744 2.00000 208 -4.0560 2.00000 209 -4.0402 2.00000 210 -4.0225 2.00000 211 -4.0029 2.00000 212 -3.9714 2.00000 213 -3.9473 2.00000 214 -3.9261 2.00000 215 -3.9170 2.00000 216 -3.9015 2.00000 217 -3.8556 2.00000 218 -3.8479 2.00000 219 -3.8289 2.00000 220 -3.7981 2.00000 221 -3.7840 2.00000 222 -3.7498 2.00000 223 -3.7440 2.00000 224 -3.7284 2.00000 225 -3.6759 2.00000 226 -3.6644 2.00000 227 -3.6621 2.00000 228 -3.6231 2.00000 229 -3.6017 2.00000 230 -3.5866 2.00000 231 -3.5475 2.00000 232 -3.5441 2.00000 233 -3.5210 2.00000 234 -3.5028 2.00000 235 -3.4489 2.00000 236 -3.4371 2.00000 237 -3.4246 2.00000 238 -3.4160 2.00000 239 -3.3463 2.00000 240 -3.3353 2.00000 241 -3.3089 2.00000 242 -3.2746 2.00000 243 -3.2610 2.00000 244 -3.2427 2.00000 245 -3.2072 2.00000 246 -3.2020 2.00000 247 -3.1901 2.00000 248 -3.1839 2.00000 249 -3.1493 2.00000 250 -3.1369 2.00000 251 -3.1314 2.00000 252 -3.1090 2.00000 253 -3.0883 2.00000 254 -3.0634 2.00000 255 -3.0490 2.00000 256 -3.0411 2.00000 257 -3.0085 2.00001 258 -2.9811 2.00002 259 -2.9660 2.00003 260 -2.9506 2.00005 261 -2.9040 2.00019 262 -2.8876 2.00029 263 -2.8665 2.00051 264 -2.8497 2.00078 265 -2.8178 2.00169 266 -2.7999 2.00253 267 -2.7813 2.00378 268 -2.7370 2.00903 269 -2.7251 2.01119 270 -2.6876 2.02063 271 -2.6289 2.04385 272 -2.6038 2.05534 273 -2.5973 2.05822 274 -2.5438 2.07071 275 -2.5162 2.06079 276 -2.5047 2.05105 277 -2.4506 1.94198 278 -2.4286 1.86059 279 -2.4245 1.84253 280 -2.4172 1.80867 281 3.1991 0.00000 282 3.3730 0.00000 283 3.5862 0.00000 284 3.6068 0.00000 285 4.1046 0.00000 286 4.2265 0.00000 287 4.3864 0.00000 288 4.6311 0.00000 289 4.6674 0.00000 290 4.7096 0.00000 291 4.8826 0.00000 292 4.9024 0.00000 293 5.1226 0.00000 294 5.1641 0.00000 295 5.2970 0.00000 296 5.3466 0.00000 297 5.5206 0.00000 298 5.5815 0.00000 299 5.6452 0.00000 300 5.6687 0.00000 301 5.7313 0.00000 302 5.7351 0.00000 303 5.7912 0.00000 304 5.8434 0.00000 305 5.9061 0.00000 306 5.9537 0.00000 307 5.9984 0.00000 308 6.0772 0.00000 309 6.1566 0.00000 310 6.1852 0.00000 311 6.2642 0.00000 312 6.2737 0.00000 313 6.3033 0.00000 314 6.4143 0.00000 315 6.4492 0.00000 316 6.4850 0.00000 317 6.5039 0.00000 318 6.5148 0.00000 319 6.5510 0.00000 320 6.5774 0.00000 321 6.6385 0.00000 322 6.6769 0.00000 323 6.6868 0.00000 324 6.7268 0.00000 325 6.7826 0.00000 326 6.7861 0.00000 327 6.8520 0.00000 328 6.8780 0.00000 329 6.9049 0.00000 330 6.9310 0.00000 331 6.9553 0.00000 332 6.9765 0.00000 333 7.0120 0.00000 334 7.0234 0.00000 335 7.0599 0.00000 336 7.1005 0.00000 337 7.1106 0.00000 338 7.1370 0.00000 339 7.1624 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1730 2.00000 2 -21.6835 2.00000 3 -21.5552 2.00000 4 -21.5147 2.00000 5 -21.4702 2.00000 6 -21.4273 2.00000 7 -21.4059 2.00000 8 -21.3832 2.00000 9 -21.3739 2.00000 10 -21.3378 2.00000 11 -21.2830 2.00000 12 -21.2235 2.00000 13 -21.1691 2.00000 14 -21.0989 2.00000 15 -21.0809 2.00000 16 -21.0484 2.00000 17 -20.9622 2.00000 18 -20.9213 2.00000 19 -20.8939 2.00000 20 -20.8025 2.00000 21 -20.7664 2.00000 22 -20.7457 2.00000 23 -20.6628 2.00000 24 -20.5781 2.00000 25 -20.5386 2.00000 26 -20.5123 2.00000 27 -20.4377 2.00000 28 -20.4020 2.00000 29 -20.3397 2.00000 30 -20.3081 2.00000 31 -20.2728 2.00000 32 -20.2194 2.00000 33 -20.2073 2.00000 34 -20.1695 2.00000 35 -20.1377 2.00000 36 -20.0867 2.00000 37 -20.0448 2.00000 38 -20.0176 2.00000 39 -20.0099 2.00000 40 -20.0008 2.00000 41 -19.9934 2.00000 42 -19.9851 2.00000 43 -19.9446 2.00000 44 -19.9313 2.00000 45 -19.8771 2.00000 46 -19.8406 2.00000 47 -19.8361 2.00000 48 -19.8332 2.00000 49 -19.7907 2.00000 50 -19.7810 2.00000 51 -19.7514 2.00000 52 -19.7174 2.00000 53 -19.7069 2.00000 54 -19.7022 2.00000 55 -19.6804 2.00000 56 -19.6704 2.00000 57 -19.6677 2.00000 58 -19.6635 2.00000 59 -19.6486 2.00000 60 -19.6449 2.00000 61 -19.6379 2.00000 62 -19.6266 2.00000 63 -19.6210 2.00000 64 -19.6112 2.00000 65 -19.6047 2.00000 66 -19.5965 2.00000 67 -19.5952 2.00000 68 -19.5903 2.00000 69 -19.5828 2.00000 70 -19.4137 2.00000 71 -11.1604 2.00000 72 -11.0227 2.00000 73 -10.9596 2.00000 74 -10.9300 2.00000 75 -10.8985 2.00000 76 -10.7380 2.00000 77 -10.6882 2.00000 78 -10.6383 2.00000 79 -10.5822 2.00000 80 -10.5440 2.00000 81 -10.3470 2.00000 82 -10.2153 2.00000 83 -10.1959 2.00000 84 -10.1574 2.00000 85 -9.8163 2.00000 86 -9.7716 2.00000 87 -9.7371 2.00000 88 -9.5846 2.00000 89 -9.3691 2.00000 90 -9.2904 2.00000 91 -9.2416 2.00000 92 -9.1271 2.00000 93 -9.0232 2.00000 94 -8.9562 2.00000 95 -8.9238 2.00000 96 -8.8294 2.00000 97 -8.7473 2.00000 98 -8.6253 2.00000 99 -8.6230 2.00000 100 -8.6057 2.00000 101 -8.5642 2.00000 102 -8.4461 2.00000 103 -8.4393 2.00000 104 -8.4147 2.00000 105 -8.3810 2.00000 106 -8.3240 2.00000 107 -8.2920 2.00000 108 -8.2754 2.00000 109 -8.2413 2.00000 110 -8.0866 2.00000 111 -8.0067 2.00000 112 -7.9776 2.00000 113 -7.9011 2.00000 114 -7.8953 2.00000 115 -7.7676 2.00000 116 -7.7527 2.00000 117 -7.7453 2.00000 118 -7.7254 2.00000 119 -7.7141 2.00000 120 -7.6827 2.00000 121 -7.6627 2.00000 122 -7.6355 2.00000 123 -7.6148 2.00000 124 -7.5894 2.00000 125 -7.5486 2.00000 126 -7.5227 2.00000 127 -7.5093 2.00000 128 -7.4992 2.00000 129 -7.4823 2.00000 130 -7.4641 2.00000 131 -7.4455 2.00000 132 -7.4101 2.00000 133 -7.3805 2.00000 134 -7.3645 2.00000 135 -7.3206 2.00000 136 -7.2978 2.00000 137 -7.2760 2.00000 138 -7.2139 2.00000 139 -6.8996 2.00000 140 -6.8603 2.00000 141 -6.7288 2.00000 142 -6.4034 2.00000 143 -5.9652 2.00000 144 -5.8443 2.00000 145 -5.6708 2.00000 146 -5.6298 2.00000 147 -5.5578 2.00000 148 -5.5475 2.00000 149 -5.5362 2.00000 150 -5.4542 2.00000 151 -5.4366 2.00000 152 -5.3757 2.00000 153 -5.3708 2.00000 154 -5.3291 2.00000 155 -5.3096 2.00000 156 -5.2841 2.00000 157 -5.2673 2.00000 158 -5.2370 2.00000 159 -5.2104 2.00000 160 -5.1924 2.00000 161 -5.1653 2.00000 162 -5.1350 2.00000 163 -5.1168 2.00000 164 -5.0884 2.00000 165 -5.0850 2.00000 166 -5.0546 2.00000 167 -5.0475 2.00000 168 -5.0016 2.00000 169 -4.9973 2.00000 170 -4.9637 2.00000 171 -4.9586 2.00000 172 -4.9191 2.00000 173 -4.8813 2.00000 174 -4.8617 2.00000 175 -4.8277 2.00000 176 -4.8161 2.00000 177 -4.7610 2.00000 178 -4.7535 2.00000 179 -4.7449 2.00000 180 -4.7116 2.00000 181 -4.6830 2.00000 182 -4.6724 2.00000 183 -4.6645 2.00000 184 -4.6474 2.00000 185 -4.6325 2.00000 186 -4.6123 2.00000 187 -4.5920 2.00000 188 -4.5702 2.00000 189 -4.5397 2.00000 190 -4.5033 2.00000 191 -4.4888 2.00000 192 -4.4628 2.00000 193 -4.4249 2.00000 194 -4.4047 2.00000 195 -4.3813 2.00000 196 -4.3252 2.00000 197 -4.3002 2.00000 198 -4.2760 2.00000 199 -4.2542 2.00000 200 -4.1949 2.00000 201 -4.1850 2.00000 202 -4.1566 2.00000 203 -4.1341 2.00000 204 -4.1263 2.00000 205 -4.1103 2.00000 206 -4.0898 2.00000 207 -4.0703 2.00000 208 -4.0493 2.00000 209 -4.0404 2.00000 210 -4.0080 2.00000 211 -3.9985 2.00000 212 -3.9759 2.00000 213 -3.9278 2.00000 214 -3.9112 2.00000 215 -3.8928 2.00000 216 -3.8733 2.00000 217 -3.8627 2.00000 218 -3.8533 2.00000 219 -3.8128 2.00000 220 -3.8051 2.00000 221 -3.7737 2.00000 222 -3.7611 2.00000 223 -3.7438 2.00000 224 -3.7325 2.00000 225 -3.7281 2.00000 226 -3.6890 2.00000 227 -3.6738 2.00000 228 -3.6620 2.00000 229 -3.6541 2.00000 230 -3.6441 2.00000 231 -3.6227 2.00000 232 -3.5683 2.00000 233 -3.5657 2.00000 234 -3.5149 2.00000 235 -3.4728 2.00000 236 -3.4629 2.00000 237 -3.4343 2.00000 238 -3.4204 2.00000 239 -3.3841 2.00000 240 -3.3496 2.00000 241 -3.3226 2.00000 242 -3.3006 2.00000 243 -3.2742 2.00000 244 -3.2709 2.00000 245 -3.2537 2.00000 246 -3.1860 2.00000 247 -3.1619 2.00000 248 -3.1593 2.00000 249 -3.1371 2.00000 250 -3.1240 2.00000 251 -3.0802 2.00000 252 -3.0595 2.00000 253 -3.0421 2.00000 254 -3.0214 2.00000 255 -2.9946 2.00001 256 -2.9828 2.00002 257 -2.9724 2.00002 258 -2.9552 2.00004 259 -2.9357 2.00007 260 -2.9334 2.00008 261 -2.8998 2.00021 262 -2.8893 2.00028 263 -2.8733 2.00043 264 -2.8576 2.00064 265 -2.8250 2.00143 266 -2.8157 2.00177 267 -2.7903 2.00312 268 -2.7400 2.00856 269 -2.7177 2.01271 270 -2.6955 2.01827 271 -2.6335 2.04173 272 -2.5741 2.06679 273 -2.5660 2.06891 274 -2.5420 2.07053 275 -2.5301 2.06783 276 -2.5258 2.06613 277 -2.4942 2.03858 278 -2.4856 2.02565 279 -2.4680 1.99023 280 -2.4449 1.92307 281 3.4049 0.00000 282 3.6039 0.00000 283 3.9096 0.00000 284 3.9809 0.00000 285 4.0104 0.00000 286 4.0460 0.00000 287 4.1853 0.00000 288 4.2552 0.00000 289 4.5295 0.00000 290 4.5926 0.00000 291 4.7245 0.00000 292 4.7560 0.00000 293 4.8935 0.00000 294 5.0447 0.00000 295 5.2227 0.00000 296 5.2907 0.00000 297 5.3056 0.00000 298 5.4186 0.00000 299 5.4526 0.00000 300 5.5676 0.00000 301 5.6403 0.00000 302 5.7154 0.00000 303 5.8850 0.00000 304 6.0092 0.00000 305 6.0667 0.00000 306 6.1578 0.00000 307 6.1799 0.00000 308 6.2306 0.00000 309 6.3023 0.00000 310 6.3127 0.00000 311 6.3754 0.00000 312 6.4198 0.00000 313 6.4425 0.00000 314 6.4753 0.00000 315 6.5091 0.00000 316 6.5636 0.00000 317 6.5896 0.00000 318 6.6319 0.00000 319 6.6602 0.00000 320 6.6711 0.00000 321 6.7093 0.00000 322 6.7665 0.00000 323 6.7766 0.00000 324 6.8191 0.00000 325 6.8420 0.00000 326 6.8738 0.00000 327 6.8838 0.00000 328 6.9047 0.00000 329 6.9308 0.00000 330 6.9472 0.00000 331 6.9859 0.00000 332 7.0025 0.00000 333 7.0134 0.00000 334 7.0247 0.00000 335 7.0440 0.00000 336 7.0734 0.00000 337 7.1109 0.00000 338 7.1203 0.00000 339 7.1446 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.185 26.771 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002 26.771 37.362 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 -0.002 -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 7.981 -0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000 -0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.893 -0.001 -0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.893 total augmentation occupancy for first ion, spin component: 1 13.351 -7.074 0.204 0.026 0.073 -0.083 -0.012 -0.031 -7.074 3.879 -0.122 -0.017 -0.042 0.048 0.007 0.019 0.204 -0.122 5.978 0.056 -0.115 -1.968 -0.015 0.044 0.026 -0.017 0.056 6.435 0.021 -0.015 -2.145 -0.009 0.073 -0.042 -0.115 0.021 5.967 0.044 -0.009 -1.961 -0.083 0.048 -1.968 -0.015 0.044 0.668 0.005 -0.017 -0.012 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 57546.43091 57689.39217-69079.10159 24.40214 287.32805 -217.73740 Hartree 67681.35126 67416.41638-56930.74533 34.18281 281.33057 -101.52633 E(xc) -2611.37533 -2609.27751 -2611.06592 0.88659 -0.08896 -0.49888 Local ************************118117.76287 -33.71182 -570.39894 278.95085 n-local -802.32288 -794.33897 -778.15435 -8.81130 -1.21239 -2.26418 augment 337.23725 330.65624 328.82224 -0.48011 0.28791 2.72340 Kinetic 10564.69286 10459.25158 10428.15283 -9.68779 3.43238 41.19706 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.2019743 -24.5902566 -40.7320552 6.7805178 0.6786092 0.8445077 in kB -10.9490948 -17.7109267 -29.3369221 4.8836113 0.4887626 0.6082496 external PRESSURE = -19.3323145 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 ----------------------------------------------------------------------------------------------- 0.424E+01 0.105E+02 0.736E+02 -.385E+01 -.976E+01 -.736E+02 -.427E+00 -.673E+00 -.719E-02 0.129E-03 -.874E-04 -.112E-02 0.225E+01 0.765E+01 0.232E+03 -.239E+01 -.742E+01 -.231E+03 0.737E-01 -.279E+00 -.387E+00 0.222E-03 0.388E-04 -.105E-02 0.386E+02 0.537E+02 -.456E+03 -.384E+02 -.550E+02 0.456E+03 -.209E+00 0.128E+01 -.293E+00 0.184E-04 -.109E-03 0.902E-04 0.211E+01 -.923E+01 0.508E+03 -.246E+01 0.119E+02 -.510E+03 0.329E+00 -.270E+01 0.137E+01 0.773E-04 0.117E-03 -.394E-05 0.153E+02 -.190E+01 -.750E+02 -.129E+02 0.259E+01 0.754E+02 -.261E+01 -.400E+00 -.104E+01 -.279E-03 -.209E-03 -.108E-02 0.817E+01 0.259E+00 0.376E+03 -.795E+01 -.968E-01 -.376E+03 -.197E+00 -.155E+00 0.181E+00 0.198E-03 -.930E-04 -.690E-03 -.122E+02 0.451E+01 -.220E+03 0.640E+01 -.205E+01 0.221E+03 0.579E+01 -.253E+01 -.123E+01 0.358E-03 -.355E-03 -.956E-03 -.906E-03 0.586E+00 0.752E+02 0.249E-03 -.634E+00 -.752E+02 -.383E-01 -.878E-01 0.853E-01 0.175E-03 0.796E-04 -.114E-02 -.325E+00 0.581E+01 0.228E+03 0.305E+00 -.543E+01 -.228E+03 0.397E-01 -.365E+00 -.293E+00 0.225E-03 0.156E-04 -.110E-02 0.174E+02 -.516E+02 -.454E+03 -.181E+02 0.526E+02 0.455E+03 0.662E+00 -.985E+00 -.897E+00 0.153E-03 0.310E-04 -.430E-03 0.294E+01 -.144E+02 0.510E+03 -.317E+01 0.170E+02 -.511E+03 0.243E+00 -.260E+01 0.153E+01 0.269E-03 -.656E-04 0.229E-03 0.116E+02 0.315E+01 -.100E+03 -.109E+02 -.334E+01 0.994E+02 -.452E+00 0.127E+00 0.480E+00 -.149E-03 0.184E-03 -.851E-03 0.663E+01 -.218E+01 0.374E+03 -.654E+01 0.217E+01 -.374E+03 -.968E-01 -.264E-01 0.259E+00 0.240E-03 0.604E-04 -.592E-03 0.214E+01 0.114E+02 -.273E+03 -.992E+00 -.116E+02 0.274E+03 -.123E+01 0.351E+00 -.487E+00 0.217E-03 0.403E-03 -.952E-03 -.342E+01 -.200E+01 0.810E+02 0.354E+01 0.148E+01 -.814E+02 -.606E-01 0.427E+00 0.232E+00 -.106E-03 -.691E-04 -.101E-02 -.639E+01 0.632E+01 0.227E+03 0.640E+01 -.599E+01 -.228E+03 0.645E-01 -.325E+00 0.167E+00 -.244E-03 0.822E-04 -.857E-03 -.456E+02 0.916E+02 -.482E+03 0.426E+02 -.878E+02 0.480E+03 0.304E+01 -.383E+01 0.204E+01 -.119E-04 -.999E-04 -.105E-03 -.572E+01 -.442E+01 0.511E+03 0.527E+01 0.723E+01 -.513E+03 0.455E+00 -.280E+01 0.152E+01 -.315E-03 0.155E-03 0.139E-03 0.240E+01 -.162E+02 -.664E+02 -.284E+01 0.174E+02 0.660E+02 0.247E+00 -.359E+00 0.102E+00 0.207E-03 -.488E-04 -.112E-02 -.123E+01 0.606E+00 0.381E+03 0.128E+01 -.668E+00 -.381E+03 -.210E-01 0.688E-01 -.457E+00 -.118E-03 -.620E-04 -.779E-03 -.659E+01 -.215E+02 -.223E+03 0.941E+01 0.216E+02 0.221E+03 -.285E+01 -.744E-01 0.130E+01 -.237E-03 -.207E-03 -.576E-03 -.296E+01 -.814E+01 0.749E+02 0.279E+01 0.720E+01 -.745E+02 0.107E+00 0.884E+00 -.227E+00 -.178E-03 0.889E-04 -.945E-03 0.454E-02 0.457E+01 0.233E+03 0.277E+00 -.436E+01 -.233E+03 -.285E+00 -.180E+00 0.178E+00 -.240E-03 -.372E-04 -.948E-03 -.138E+02 -.832E+02 -.458E+03 0.113E+02 0.845E+02 0.463E+03 0.253E+01 -.137E+01 -.521E+01 0.344E-04 0.276E-03 -.916E-05 -.648E+01 -.667E+01 0.513E+03 0.589E+01 0.946E+01 -.514E+03 0.585E+00 -.278E+01 0.153E+01 -.296E-03 0.272E-03 0.149E-03 -.384E+01 0.264E+01 -.103E+03 0.284E+01 -.412E+01 0.102E+03 0.136E+01 0.837E+00 0.240E+01 0.168E-03 0.106E-03 -.986E-03 -.262E+01 -.645E+01 0.386E+03 0.242E+01 0.605E+01 -.385E+03 0.207E+00 0.391E+00 -.209E+00 -.224E-03 0.962E-04 -.636E-03 -.243E+02 0.230E+02 -.280E+03 0.213E+02 -.226E+02 0.279E+03 0.306E+01 -.378E+00 0.983E+00 -.235E-03 0.224E-03 -.555E-03 -.347E+02 0.241E+02 -.540E+03 0.390E+02 -.240E+02 0.537E+03 -.421E+01 -.173E+00 0.301E+01 -.212E-03 -.468E-03 0.251E-03 0.722E+01 0.642E+02 -.566E+03 -.917E+01 -.631E+02 0.563E+03 0.192E+01 -.107E+01 0.316E+01 0.286E-03 -.380E-03 0.262E-03 0.333E+02 -.194E+02 -.558E+03 -.299E+02 0.194E+02 0.561E+03 -.338E+01 0.801E-01 -.315E+01 0.239E-03 -.378E-03 0.561E-03 0.760E+02 -.478E+02 0.903E+03 -.958E+02 0.408E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.247E-03 0.939E-04 0.489E-03 0.513E+02 -.267E+02 -.114E+03 -.616E+02 0.389E+02 0.127E+03 0.102E+02 -.121E+02 -.129E+02 -.151E-03 -.688E-04 -.138E-02 0.108E+03 0.534E+01 0.458E+03 -.132E+03 -.706E+01 -.458E+03 0.240E+02 0.177E+01 -.459E+00 0.425E-03 0.402E-04 -.142E-02 0.723E+02 0.963E+02 -.346E+03 -.786E+02 -.107E+03 0.327E+03 0.628E+01 0.107E+02 0.188E+02 0.182E-03 -.687E-03 -.868E-03 -.384E+02 0.794E+02 0.863E+03 0.319E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.147E+02 0.183E-03 0.322E-03 0.780E-03 -.635E+02 -.289E+02 0.696E+02 0.819E+02 0.383E+02 -.786E+02 -.184E+02 -.953E+01 0.896E+01 0.167E-03 -.349E-03 -.188E-02 -.857E+02 0.663E+01 0.448E+03 0.107E+03 -.920E+01 -.448E+03 -.212E+02 0.247E+01 -.266E+00 0.125E-03 -.250E-03 -.141E-02 0.450E+01 -.245E+02 -.642E+03 0.545E+01 0.114E+02 0.661E+03 -.996E+01 0.131E+02 -.187E+02 0.408E-03 -.778E-03 -.439E-03 0.169E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 0.127E-03 0.230E-03 -.306E-03 0.613E+02 -.462E+01 -.969E+02 -.753E+02 0.113E+01 0.808E+02 0.135E+02 0.284E+01 0.174E+02 0.723E-03 -.193E-03 -.201E-02 0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.169E+01 -.212E+02 -.466E+01 0.143E-03 -.228E-03 -.748E-03 0.448E+02 -.729E+02 -.326E+03 -.508E+02 0.881E+02 0.342E+03 0.602E+01 -.152E+02 -.168E+02 -.381E-03 -.358E-03 -.140E-02 -.217E+02 0.970E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.904E+01 0.416E-03 0.386E-04 -.170E-02 0.743E+02 0.901E+02 -.857E+03 -.779E+02 -.736E+02 0.887E+03 0.356E+01 -.165E+02 -.302E+02 -.427E-03 0.940E-04 0.486E-03 -.256E+02 -.456E+02 0.303E+03 0.321E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.776E-05 -.581E-04 -.154E-02 -.711E+02 0.125E+03 -.919E+03 0.753E+02 -.132E+03 0.942E+03 -.423E+01 0.691E+01 -.223E+02 -.606E-04 -.402E-03 0.419E-03 0.892E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.913E+03 0.262E+02 0.448E+01 0.202E+02 0.419E-03 -.326E-03 0.111E-02 0.723E+02 -.439E+02 -.679E+02 -.879E+02 0.531E+02 0.770E+02 0.154E+02 -.906E+01 -.945E+01 -.313E-03 0.665E-04 -.165E-02 0.103E+03 -.249E+00 0.456E+03 -.127E+03 -.122E+01 -.456E+03 0.240E+02 0.155E+01 -.636E+00 0.428E-03 0.996E-04 -.136E-02 -.815E+02 0.327E+01 -.422E+03 0.998E+02 -.180E+02 0.408E+03 -.184E+02 0.147E+02 0.141E+02 0.716E-03 0.741E-03 -.157E-02 -.465E+02 0.852E+02 0.862E+03 0.406E+02 -.114E+03 -.846E+03 0.584E+01 0.288E+02 -.161E+02 0.148E-03 -.118E-03 0.664E-03 -.510E+02 -.410E+02 0.611E+02 0.655E+02 0.517E+02 -.721E+02 -.146E+02 -.106E+02 0.110E+02 0.161E-03 0.298E-03 -.155E-02 -.893E+02 0.378E+01 0.447E+03 0.111E+03 -.549E+01 -.447E+03 -.219E+02 0.165E+01 -.434E+00 0.179E-03 0.516E-04 -.129E-02 -.693E+02 0.780E+02 -.705E+03 0.893E+02 -.872E+02 0.722E+03 -.200E+02 0.919E+01 -.168E+02 0.439E-03 0.428E-03 -.405E-03 0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.229E+01 0.233E+02 0.223E+01 0.988E-04 0.358E-03 -.344E-03 0.425E+02 0.247E+02 -.142E+03 -.531E+02 -.287E+02 0.124E+03 0.111E+02 0.431E+01 0.169E+02 0.466E-03 0.287E-03 -.160E-02 0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.491E-03 0.563E-04 -.432E-03 0.569E+02 0.145E+01 -.402E+03 -.686E+02 0.116E+01 0.420E+03 0.118E+02 -.259E+01 -.175E+02 -.217E-03 0.422E-03 -.128E-02 -.357E+02 0.773E+02 0.132E+03 0.452E+02 -.964E+02 -.119E+03 -.944E+01 0.191E+02 -.132E+02 0.494E-03 0.595E-05 -.188E-02 -.410E+02 -.393E+02 0.346E+03 0.519E+02 0.497E+02 -.362E+03 -.108E+02 -.104E+02 0.159E+02 0.604E-04 0.220E-04 -.161E-02 -.131E+03 -.931E+02 -.905E+03 0.144E+03 0.101E+03 0.926E+03 -.131E+02 -.755E+01 -.210E+02 -.222E-03 -.230E-03 0.726E-03 0.691E+02 -.473E+02 0.910E+03 -.904E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.772E-04 -.125E-04 0.121E-02 0.539E+02 -.193E+02 -.119E+03 -.669E+02 0.330E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 0.178E-03 -.816E-04 -.151E-02 0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.266E-03 0.188E-03 -.114E-02 -.130E+02 0.113E+03 -.337E+03 0.282E+01 -.128E+03 0.318E+03 0.102E+02 0.151E+02 0.191E+02 0.116E-05 -.334E-03 -.751E-03 -.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.393E-03 0.908E-04 0.102E-02 -.773E+02 -.455E+02 0.116E+03 0.954E+02 0.569E+02 -.129E+03 -.180E+02 -.114E+02 0.135E+02 -.164E-03 -.155E-03 -.154E-02 -.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.250E-03 -.235E-03 -.159E-02 -.645E+02 -.106E+03 -.482E+03 0.729E+02 0.130E+03 0.477E+03 -.833E+01 -.243E+02 0.533E+01 -.548E-03 -.435E-03 -.480E-03 -.873E-01 0.700E+02 0.696E+03 0.507E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.210E-03 0.270E-03 -.537E-03 0.776E+01 0.611E+02 -.124E+03 -.120E+02 -.768E+02 0.110E+03 0.533E+01 0.154E+02 0.122E+02 -.734E-03 -.349E-03 -.110E-02 0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.504E-03 -.283E-03 -.694E-03 -.271E+01 -.147E+03 -.322E+03 -.444E+01 0.168E+03 0.336E+03 0.717E+01 -.211E+02 -.140E+02 0.177E-03 -.950E-04 -.127E-02 -.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.428E-03 0.322E-04 -.137E-02 0.219E+02 0.222E+03 -.892E+03 -.282E+02 -.246E+03 0.907E+03 0.628E+01 0.239E+02 -.149E+02 0.270E-03 -.182E-03 0.288E-03 -.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.209E-04 -.251E-04 -.161E-02 0.805E+02 0.121E+03 -.992E+03 -.929E+02 -.124E+03 0.102E+04 0.124E+02 0.311E+01 -.290E+02 0.192E-03 -.262E-03 0.872E-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 -.687E-04 -.316E-03 0.169E-02 0.447E+02 -.573E+02 -.112E+03 -.559E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.191E-03 0.755E-04 -.160E-02 0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.260E-03 0.108E-03 -.110E-02 0.935E+01 0.358E+01 -.491E+03 -.103E+02 -.182E+02 0.481E+03 0.976E+00 0.146E+02 0.107E+02 -.275E-03 0.419E-03 -.677E-03 -.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.427E-03 0.249E-03 0.106E-02 -.605E+02 -.363E+02 0.812E+02 0.756E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 -.176E-03 0.197E-03 -.140E-02 -.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.277E-03 0.147E-03 -.137E-02 -.108E+03 0.609E+02 -.643E+03 0.127E+03 -.686E+02 0.651E+03 -.188E+02 0.772E+01 -.757E+01 -.336E-03 0.200E-03 -.343E-03 0.442E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.522E-04 0.787E-04 -.343E-03 0.477E+02 0.638E+02 -.180E+03 -.616E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.480E-03 0.305E-03 -.111E-02 0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.614E-03 0.330E-04 -.628E-03 0.273E+02 0.172E+02 -.389E+03 -.374E+02 -.106E+02 0.401E+03 0.102E+02 -.657E+01 -.122E+02 0.117E-03 0.202E-03 -.104E-02 -.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.469E-03 0.938E-05 -.139E-02 0.863E+02 -.114E+03 -.650E+03 -.106E+03 0.115E+03 0.631E+03 0.196E+02 -.429E+00 0.193E+02 0.838E-03 -.198E-04 0.740E-04 -.234E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.537E-04 0.114E-03 -.154E-02 0.247E+02 -.122E+03 -.862E+03 0.285E+01 0.999E+02 0.862E+03 -.274E+02 0.221E+02 -.682E+00 0.100E-03 0.122E-03 0.923E-03 0.868E+02 0.923E+02 -.918E+03 -.968E+02 -.959E+02 0.932E+03 0.997E+01 0.345E+01 -.137E+02 0.181E-03 -.983E-03 0.917E-03 0.145E+02 -.229E+02 -.507E+03 -.352E+02 0.495E+02 0.500E+03 0.207E+02 -.266E+02 0.700E+01 0.782E-03 -.666E-03 -.495E-03 -.785E+02 -.170E+03 -.945E+03 0.107E+03 0.164E+03 0.971E+03 -.283E+02 0.604E+01 -.259E+02 -.203E-04 0.582E-03 0.607E-03 -.119E+03 0.574E+01 -.920E+03 0.142E+03 0.250E+02 0.930E+03 -.229E+02 -.308E+02 -.105E+02 -.508E-03 -.827E-03 0.118E-02 0.744E+02 -.145E+03 -.682E+03 -.860E+02 0.168E+03 0.655E+03 0.116E+02 -.223E+02 0.266E+02 -.845E-03 0.561E-03 -.342E-04 -.111E+03 0.109E+03 -.921E+03 0.108E+03 -.146E+03 0.933E+03 0.275E+01 0.367E+02 -.116E+02 0.453E-03 -.603E-03 0.134E-02 0.151E+03 -.137E+03 -.848E+03 -.181E+03 0.158E+03 0.831E+03 0.301E+02 -.212E+02 0.173E+02 0.230E-03 -.170E-03 0.183E-02 -.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.971E-04 0.175E-03 0.997E-04 -.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.347E-04 -.148E-04 0.241E-03 -.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.344E-04 -.201E-03 0.132E-03 -.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.566E-05 0.214E-04 0.165E-03 -.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.795E-04 -.144E-03 0.136E-03 -.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.722E-04 -.303E-04 0.278E-03 -.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.125E-03 -.257E-03 0.186E-03 -.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.662E-04 0.493E-04 0.263E-03 -.274E+02 0.401E+02 -.282E+02 0.326E+02 -.435E+02 0.236E+02 -.526E+01 0.338E+01 0.464E+01 0.108E-03 -.770E-04 -.148E-03 0.450E+02 0.544E+02 -.940E+02 -.508E+02 -.590E+02 0.906E+02 0.572E+01 0.463E+01 0.342E+01 -.116E-03 0.213E-04 -.654E-05 0.495E+02 -.743E+02 -.146E+03 -.546E+02 0.809E+02 0.145E+03 0.508E+01 -.653E+01 0.525E+00 0.181E-05 0.118E-03 0.774E-04 -.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.779E+01 -.296E+00 -.620E-04 -.105E-03 0.182E-03 0.240E+02 -.585E+01 -.193E+03 -.283E+02 0.341E+01 0.199E+03 0.435E+01 0.245E+01 -.633E+01 -.255E-03 -.608E-04 0.299E-03 -.756E+02 -.543E+02 -.162E+03 0.817E+02 0.598E+02 0.164E+03 -.607E+01 -.555E+01 -.127E+01 0.166E-03 0.325E-04 0.231E-03 -.584E+01 -.375E+01 -.197E+03 0.799E+01 0.282E+01 0.205E+03 -.208E+01 0.891E+00 -.809E+01 0.843E-05 -.461E-04 0.354E-03 0.356E+02 -.783E+02 -.204E+03 -.379E+02 0.841E+02 0.210E+03 0.221E+01 -.549E+01 -.644E+01 -.634E-04 0.241E-03 0.394E-03 ----------------------------------------------------------------------------------------------- -.920E+02 -.845E+02 0.486E+02 0.114E-12 -.767E-12 -.171E-11 0.919E+02 0.845E+02 -.486E+02 0.115E-02 -.316E-02 -.530E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.036213 0.032052 0.023593 3.58065 1.22216 7.20237 -0.060526 -0.053427 0.026768 2.96347 0.87607 14.28070 -0.047164 0.005703 -0.039477 0.91763 3.88766 3.51309 -0.025870 -0.007829 0.092427 0.84938 3.73618 10.84339 -0.182492 0.286408 -0.607730 3.36384 3.62790 5.36278 0.018007 0.007191 0.072313 3.32110 3.42537 12.58798 -0.035421 -0.063909 -0.000974 1.19462 6.16473 8.95528 -0.038569 -0.136006 0.105565 3.63807 6.09720 7.19090 0.020814 0.017057 0.107978 3.08544 5.83457 14.38396 0.030810 -0.006542 0.155282 1.04515 8.74535 3.44062 0.020263 -0.006571 0.099378 0.79931 8.55019 10.86674 0.211378 -0.063580 -0.064607 3.44327 8.50887 5.35962 -0.006627 -0.041467 0.103355 3.30625 8.20150 12.61798 -0.079063 0.086236 0.023827 6.02722 1.70194 9.06670 0.057100 -0.091473 -0.223889 8.41137 0.97806 7.22696 0.070631 0.003001 0.008481 7.90901 1.19758 14.45555 0.010380 -0.015241 -0.033606 5.75312 3.60997 3.48643 0.013054 0.016122 0.091827 5.78579 4.15253 10.80634 -0.187021 0.871479 -0.323895 8.19149 3.40094 5.38287 0.024870 0.006599 0.092838 8.10324 3.44992 12.56263 -0.033059 -0.042758 -0.059891 6.09912 6.62892 9.02959 -0.058541 -0.056757 0.116745 8.47371 5.90592 7.15372 -0.003786 0.033479 0.083958 7.93393 6.41178 15.30959 0.008761 -0.012025 -0.002330 5.82431 8.48726 3.46446 -0.001698 0.014790 0.092172 5.68854 9.02657 10.85883 0.362009 -0.647082 0.524055 8.28989 8.29991 5.31138 0.007093 -0.007363 0.133849 8.12882 8.34666 12.77664 -0.000954 0.002605 -0.024863 9.39354 3.79133 15.23969 0.034051 -0.007006 0.043726 5.29493 2.13326 15.30730 -0.024317 0.047859 0.088638 6.09196 4.71333 16.91681 0.033472 0.038130 0.040116 0.63546 0.18203 2.42785 -0.012933 -0.007411 -0.032872 0.73207 0.31376 10.27931 -0.120511 0.014020 -0.090576 2.87554 2.37976 6.29488 -0.005835 0.043177 -0.022960 2.99048 1.84700 12.95834 -0.004781 0.007993 -0.008647 1.44258 2.65182 2.52740 0.007200 0.005357 -0.043625 1.45982 2.72874 9.72879 -0.024409 -0.076317 -0.032452 4.01271 4.80434 6.28263 0.007977 -0.109822 -0.060010 3.44419 4.31506 13.95058 -0.004644 0.021987 0.021512 4.47080 3.04400 4.31939 0.058908 -0.023315 -0.053628 4.30768 3.68722 11.26732 -0.503965 -0.645936 1.351885 2.10813 4.27747 4.56105 -0.070997 0.018680 -0.057650 1.86469 3.95746 12.05708 -0.000086 0.003001 -0.004453 2.54297 0.71836 8.35384 0.043514 -0.000866 -0.027261 1.46772 0.73589 14.92078 -0.008134 -0.015464 -0.015770 0.07447 1.44374 7.88135 -0.020711 0.026960 -0.041137 8.72749 2.26094 15.41238 0.018334 0.039864 0.007979 0.43282 5.10407 2.57692 0.003468 -0.001452 -0.021145 0.62879 5.16990 10.11027 -0.213251 0.096946 -0.308550 2.94232 7.26556 6.29074 -0.022748 0.083821 -0.068760 3.63740 6.71004 13.11999 -0.018503 -0.006788 -0.079878 1.55355 7.46494 2.50534 0.000970 -0.013585 -0.035521 1.34154 7.61766 9.66182 -0.030054 0.081191 0.049891 4.04763 9.70253 6.29233 0.017829 -0.063758 -0.045374 3.62578 9.19969 13.86569 -0.001499 -0.050293 -0.029937 4.58206 7.92083 4.35471 0.065068 0.006768 -0.045675 4.22387 8.51366 11.33720 0.436573 0.286329 -0.560383 2.21342 9.14452 4.50882 -0.070575 0.020117 -0.058230 1.75658 8.45877 12.18013 0.055842 0.018737 0.031206 2.63791 5.65983 8.40368 0.023914 0.019309 -0.053860 0.21787 6.29261 7.66720 0.003727 0.042794 -0.052092 9.08056 5.31118 15.87042 0.028135 0.062000 -0.028953 5.37499 9.65934 2.45523 0.032184 -0.020120 -0.030180 5.54627 0.81586 10.35004 0.081437 -0.048740 0.241145 7.90330 1.93310 6.01566 -0.023775 0.065448 -0.032511 7.60778 1.95443 13.02594 -0.002488 0.023842 0.016855 6.27660 2.34148 2.54339 -0.003180 -0.009330 -0.036774 6.35765 3.19769 9.61702 0.054935 -0.044886 0.196719 8.50401 4.36893 6.64983 -0.003857 -0.109680 -0.088794 8.91012 4.19405 13.73452 0.013635 0.038251 0.034425 9.43985 3.24281 4.36181 0.097251 -0.018070 -0.077922 9.16057 3.21527 11.41894 1.126236 -0.283233 -1.762385 6.91752 3.98328 4.56456 -0.073672 0.020832 -0.055545 6.81697 4.26233 12.05935 0.020868 0.000420 0.018256 7.33201 0.98390 8.43668 -0.102517 0.031770 0.063910 6.50270 0.97198 15.28229 -0.023470 -0.026164 0.008899 4.89063 1.84584 7.92346 0.038024 0.016814 0.050594 3.84187 1.44106 15.54428 0.033786 0.059123 0.011629 5.33828 4.79881 2.48351 0.016183 0.009645 -0.049957 5.66636 5.67604 10.26968 -0.181704 0.021822 -0.312201 7.98832 6.81285 5.89714 -0.019557 0.073698 -0.067776 8.01473 7.00863 13.75405 -0.018032 -0.009072 0.046474 6.31671 7.20436 2.52549 0.008050 -0.000437 -0.031732 6.25662 8.12866 9.63391 -0.013908 0.112642 -0.056390 8.60621 9.23844 6.60336 0.005036 -0.078411 -0.065098 8.61198 9.53814 13.91194 -0.026375 0.027619 0.019051 9.53717 8.16664 4.29089 0.095780 -0.003937 -0.075886 9.06503 8.10797 11.39279 -0.918007 0.207411 1.932513 7.01990 8.89665 4.49628 -0.083336 0.053024 -0.078956 6.69379 8.85604 12.17107 0.022194 -0.000572 0.022898 7.50172 6.09504 8.43550 0.000060 -0.017311 -0.027324 6.54453 5.58642 15.58733 0.059724 0.044520 -0.061126 5.00684 6.67406 7.83667 -0.032299 0.014462 -0.082118 3.88939 6.02946 15.78493 0.077797 -0.309691 -0.479214 5.46284 3.29460 16.41378 0.009194 -0.176243 -0.066182 5.29981 2.70967 13.76244 -0.018891 0.013626 0.022124 8.11558 7.63482 16.38940 0.030966 0.004825 0.003165 1.17734 3.56318 15.73762 -0.012501 0.015857 -0.017516 1.53861 6.33915 14.56183 -0.055344 0.001885 -0.028232 7.39062 4.23544 17.82436 0.051167 -0.054542 0.013521 5.11095 5.55697 17.94076 -0.038043 0.002328 -0.099322 0.94317 1.12583 2.52410 -0.000755 -0.005240 0.006006 1.88421 2.93589 1.71068 0.007005 -0.012244 0.020222 0.87289 5.99837 2.57787 -0.000382 -0.008062 0.011488 1.98471 7.71363 1.67129 0.001257 -0.009689 0.035025 5.71013 0.85173 2.54231 0.001329 -0.014420 -0.011742 6.65283 2.60701 1.68821 0.002104 -0.006529 0.025765 5.71277 5.72099 2.54868 0.005677 -0.006697 0.008850 6.70632 7.45709 1.67235 0.008013 -0.012020 0.031502 5.97692 2.26901 13.20087 -0.003032 0.011947 0.001289 0.79176 0.17789 14.48613 0.003513 0.012243 0.007582 7.50842 8.38852 16.30073 0.009045 0.033497 0.026256 1.42213 2.61355 15.75944 -0.000548 0.016161 -0.002163 1.03139 6.02499 15.33750 -0.004287 0.009439 -0.026148 8.08057 4.90450 17.96148 0.073354 -0.007625 0.007262 5.37354 5.43712 18.86440 0.075249 -0.037912 0.189576 3.62276 6.64279 16.47108 -0.140293 0.294006 0.321489 ----------------------------------------------------------------------------------- total drift: -0.026043 -0.022160 0.027652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5853567151 eV energy without entropy= -846.7337355608 energy(sigma->0) = -846.63481633 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.119 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.148 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 0.631 0.992 0.507 2.130 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.530 2.159 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.044 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.132 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.457 2.006 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 0.887 0.428 1.913 29 0.622 0.950 0.468 2.040 30 0.625 0.972 0.491 2.088 31 0.622 0.954 0.474 2.050 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.975 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.997 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.003 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.992 0.007 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.246 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.950 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.237 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 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 4.241 78 1.243 2.973 0.007 4.223 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 2.962 0.004 4.195 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 1.234 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.957 0.005 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.968 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.240 2.982 0.010 4.232 95 1.229 3.001 0.005 4.234 96 1.247 2.977 0.011 4.234 97 1.244 2.954 0.011 4.209 98 1.247 2.955 0.011 4.213 99 1.245 2.958 0.010 4.213 100 1.245 2.954 0.011 4.210 101 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 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.154 0.006 0.000 0.160 116 0.156 0.006 0.000 0.162 117 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 108.15 239.32 16.12 363.59 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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): 1058.550 User time (sec): 839.166 System time (sec): 219.384 Elapsed time (sec): 1059.029 Maximum memory used (kb): 948996. Average memory used (kb): N/A Minor page faults: 326743 Major page faults: 0 Voluntary context switches: 26536