vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 19:26:34 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 0.609- 55 1.62 45 1.63 35 1.64 78 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 0.340 0.351 0.537- 39 1.64 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 0.318 0.598 0.614- 39 1.62 94 1.63 99 1.64 51 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.841 0.539- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 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 0.816 0.657 0.653- 92 1.64 97 1.64 82 1.66 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.545 0.216 0.653- 95 1.61 78 1.63 96 1.64 76 1.67 31 0.632 0.478 0.720- 100 1.59 95 1.61 92 1.64 101 1.86 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 0.308 0.189 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.353 0.442 0.596- 10 1.62 7 1.64 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 0.231 0.657- 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 0.374 0.688 0.560- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.371 0.943 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 0.181 0.868 0.520- 14 1.63 12 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 0.936 0.547 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.200 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 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 1.57 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 0.668 0.095 0.651- 17 1.65 30 1.67 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.147 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.823 0.719 0.587- 28 1.66 24 1.66 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 0.885 0.978 0.593- 17 1.66 28 1.71 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.68 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 0.676 0.568 0.664- 24 1.64 31 1.64 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.400 0.615 0.675- 117 1.10 10 1.63 95 0.569 0.332 0.701- 30 1.61 31 1.61 96 0.545 0.278 0.588- 110 0.98 30 1.64 97 0.832 0.783 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.160 0.651 0.621- 114 0.98 10 1.64 100 0.760 0.433 0.757- 115 0.94 31 1.59 101 0.526 0.576 0.772- 116 0.91 31 1.86 102 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 0.614 0.234 0.564- 96 0.98 111 0.081 0.019 0.618- 45 0.98 112 0.770 0.861 0.696- 97 0.97 113 0.145 0.267 0.672- 98 0.98 114 0.106 0.618 0.654- 99 0.98 115 0.833 0.493 0.765- 100 0.94 116 0.555 0.554 0.808- 101 0.91 117 0.372 0.696 0.705- 94 1.10 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 0.304392880 0.089526120 0.609459710 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340249380 0.350646780 0.537156090 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318158180 0.597877650 0.614104870 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339186630 0.841258690 0.538630220 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812445580 0.121878530 0.616509460 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831526380 0.353804220 0.536188140 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.816157750 0.657469280 0.652993010 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834465250 0.856504590 0.545182470 0.964275880 0.388813800 0.650561050 0.545400870 0.215506230 0.653428310 0.632131260 0.477720540 0.719878820 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.308066600 0.188631130 0.552958060 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353307490 0.441637200 0.595565770 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191134270 0.405744090 0.514712260 0.260968990 0.073721060 0.356579720 0.150848770 0.076037370 0.636766610 0.007642540 0.148162020 0.336411780 0.895850950 0.231360630 0.657426850 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.373999060 0.687929470 0.559899920 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371465260 0.942798130 0.592209180 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180543230 0.868288470 0.519879500 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.935677780 0.546836000 0.676641070 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780784280 0.200243350 0.555741670 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.913802640 0.430481450 0.586423850 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699513700 0.437242170 0.514788910 0.752439570 0.100971920 0.360115750 0.668159020 0.095351840 0.651475020 0.501895550 0.189427200 0.338209490 0.395003440 0.147493630 0.663449620 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823084390 0.719419440 0.586900530 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885354060 0.978489130 0.593342520 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687112550 0.908988260 0.519538950 0.769855280 0.625497020 0.360065400 0.676354100 0.568088180 0.663845940 0.513820880 0.684917630 0.334504850 0.399718440 0.615492900 0.674501010 0.568504360 0.331766450 0.701342870 0.545178040 0.278027960 0.588234740 0.831570330 0.782606460 0.699345360 0.120929090 0.364737080 0.671759460 0.160049980 0.651188220 0.621483230 0.760484780 0.432531070 0.756959500 0.526079710 0.576423590 0.771773050 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 0.613720250 0.233797540 0.563607520 0.081266350 0.018877890 0.618298760 0.770300640 0.860771020 0.695528830 0.145435840 0.267100940 0.672418650 0.105647810 0.617600210 0.653685020 0.832732750 0.492725560 0.765388640 0.554892950 0.553839200 0.807515650 0.372367090 0.695989740 0.705398050 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 0.30439288 0.08952612 0.60945971 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34024938 0.35064678 0.53715609 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31815818 0.59787765 0.61410487 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33918663 0.84125869 0.53863022 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81244558 0.12187853 0.61650946 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83152638 0.35380422 0.53618814 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81615775 0.65746928 0.65299301 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83446525 0.85650459 0.54518247 0.96427588 0.38881380 0.65056105 0.54540087 0.21550623 0.65342831 0.63213126 0.47772054 0.71987882 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30806660 0.18863113 0.55295806 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35330749 0.44163720 0.59556577 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19113427 0.40574409 0.51471226 0.26096899 0.07372106 0.35657972 0.15084877 0.07603737 0.63676661 0.00764254 0.14816202 0.33641178 0.89585095 0.23136063 0.65742685 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37399906 0.68792947 0.55989992 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37146526 0.94279813 0.59220918 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18054323 0.86828847 0.51987950 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93567778 0.54683600 0.67664107 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78078428 0.20024335 0.55574167 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91380264 0.43048145 0.58642385 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69951370 0.43724217 0.51478891 0.75243957 0.10097192 0.36011575 0.66815902 0.09535184 0.65147502 0.50189555 0.18942720 0.33820949 0.39500344 0.14749363 0.66344962 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82308439 0.71941944 0.58690053 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88535406 0.97848913 0.59334252 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68711255 0.90898826 0.51953895 0.76985528 0.62549702 0.36006540 0.67635410 0.56808818 0.66384594 0.51382088 0.68491763 0.33450485 0.39971844 0.61549290 0.67450101 0.56850436 0.33176645 0.70134287 0.54517804 0.27802796 0.58823474 0.83157033 0.78260646 0.69934536 0.12092909 0.36473708 0.67175946 0.16004998 0.65118822 0.62148323 0.76048478 0.43253107 0.75695950 0.52607971 0.57642359 0.77177305 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 0.61372025 0.23379754 0.56360752 0.08126635 0.01887789 0.61829876 0.77030064 0.86077102 0.69552883 0.14543584 0.26710094 0.67241865 0.10564781 0.61760021 0.65368502 0.83273275 0.49272556 0.76538864 0.55489295 0.55383920 0.80751565 0.37236709 0.69598974 0.70539805 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96610163 0.87237116 14.27822706 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31549884 3.41681443 12.58432099 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.10023512 5.82591114 14.38705238 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30514306 8.19749388 12.61885643 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91672971 1.18762340 14.44338635 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10265914 3.44758154 12.56164416 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.95290229 6.40659105 15.29811128 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13129642 8.34605481 12.77236045 9.39621274 3.78872609 15.24113610 5.31456061 2.09996167 15.30830935 6.15968928 4.65506181 16.86509063 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 3.00189953 1.83808209 12.95452448 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44274124 4.30345420 13.95272428 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86247349 3.95370025 12.05851412 2.54296535 0.71836160 8.35383557 1.46991869 0.74093247 14.91796437 0.07447136 1.44373813 7.88134753 8.72945833 2.25445201 15.40198587 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64436652 6.70340489 13.11715616 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.61967636 9.18692667 13.87408716 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75927101 8.46088070 12.17957056 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.11754371 5.32854497 15.85213046 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60821188 1.95123528 13.01973801 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90438534 4.19474900 13.73855030 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81628534 4.26062762 12.06030985 7.33201195 0.98390270 8.43667655 6.51075530 0.92913884 15.26254830 4.89063085 1.84583925 7.92346370 3.84903992 1.43722513 15.54308539 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02039768 7.01025324 13.74971781 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62717327 9.53471120 13.90063869 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69544456 8.85747248 12.17159227 7.50171620 6.09504312 8.43549697 6.59061078 5.53563301 15.55237025 5.00683508 6.67405656 7.83667258 3.89498439 5.99755978 15.80199382 5.53968841 3.23283845 16.43083633 5.31238928 2.70919341 13.78097525 8.10308740 7.62596778 16.38403930 1.17837175 3.55411482 15.73776567 1.55957822 6.34538640 14.55991024 7.41040705 4.21472116 17.73380494 5.12628904 5.61685592 18.08085205 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 5.98028651 2.27819804 13.20401662 0.79188532 0.18395220 14.48530549 7.50605593 8.38762827 16.29462686 1.41717336 2.60271703 15.75320896 1.02946607 6.01809408 15.31432347 8.11441439 4.80127553 17.93128013 5.40705447 5.39678639 18.91821824 3.62846408 6.78194674 16.52583979 -------------------------------------------------------------------------------------------------------- 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 426154. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12088. 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 1352 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4235582E+04 (-0.2386248E+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 = 46181.29641232 -Hartree energ DENC = -76288.11135144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75772231 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00988783 eigenvalues EBANDS = -1930.43024208 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.58234534 eV energy without entropy = 4235.57245751 energy(sigma->0) = 4235.57904940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4662769E+04 (-0.4563033E+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 = 46181.29641232 -Hartree energ DENC = -76288.11135144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75772231 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00677081 eigenvalues EBANDS = -6593.19651472 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.18704432 eV energy without entropy = -427.19381513 energy(sigma->0) = -427.18930126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5149555E+03 (-0.5127289E+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 = 46181.29641232 -Hartree energ DENC = -76288.11135144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75772231 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01843667 eigenvalues EBANDS = -7108.16366157 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.14252531 eV energy without entropy = -942.16096198 energy(sigma->0) = -942.14867087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1230650E+02 (-0.1226158E+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 = 46181.29641232 -Hartree energ DENC = -76288.11135144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75772231 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01820881 eigenvalues EBANDS = -7120.46993328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.44902488 eV energy without entropy = -954.46723369 energy(sigma->0) = -954.45509449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4055546E+00 (-0.4050370E+00) number of electron 560.0000436 magnetization augmentation part 51.8845227 magnetization Broyden mixing: rms(total) = 0.81284E+01 rms(broyden)= 0.81228E+01 rms(prec ) = 0.84408E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -76288.11135144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75772231 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01804380 eigenvalues EBANDS = -7120.87532284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.85457946 eV energy without entropy = -954.87262325 energy(sigma->0) = -954.86059406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082545E+03 (-0.4713805E+02) number of electron 560.0000367 magnetization augmentation part 42.2240547 magnetization Broyden mixing: rms(total) = 0.37697E+01 rms(broyden)= 0.37673E+01 rms(prec ) = 0.38027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 1.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -77604.54031648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.66498966 PAW double counting = 45902.91278706 -45506.28570577 entropy T*S EENTRO = 0.01177490 eigenvalues EBANDS = -5756.37717590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60006323 eV energy without entropy = -846.61183813 energy(sigma->0) = -846.60398820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4951759E+00 (-0.1448101E+01) number of electron 560.0000365 magnetization augmentation part 41.5469607 magnetization Broyden mixing: rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01 rms(prec ) = 0.14909E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.2758 1.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -77819.99061671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.71092750 PAW double counting = 65555.64185939 -65158.67242090 entropy T*S EENTRO = 0.01174325 eigenvalues EBANDS = -5551.81996321 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10488737 eV energy without entropy = -846.11663062 energy(sigma->0) = -846.10880179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3665172E+00 (-0.9550854E-01) number of electron 560.0000367 magnetization augmentation part 41.7594715 magnetization Broyden mixing: rms(total) = 0.59889E+00 rms(broyden)= 0.59888E+00 rms(prec ) = 0.61708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 1.0855 1.0855 2.5075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -77925.41337047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.65803499 PAW double counting = 75539.80495522 -75142.88711189 entropy T*S EENTRO = 0.01297695 eigenvalues EBANDS = -5449.92743825 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73837014 eV energy without entropy = -845.75134709 energy(sigma->0) = -845.74269579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7788873E-01 (-0.4300447E-01) number of electron 560.0000367 magnetization augmentation part 41.6848500 magnetization Broyden mixing: rms(total) = 0.87896E-01 rms(broyden)= 0.87848E-01 rms(prec ) = 0.10121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 2.5190 1.0335 1.0335 1.3807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78061.73918797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59735665 PAW double counting = 83465.64180988 -83069.29224508 entropy T*S EENTRO = 0.01375689 eigenvalues EBANDS = -5318.89555508 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66048141 eV energy without entropy = -845.67423830 energy(sigma->0) = -845.66506704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6272205E-02 (-0.6710889E-02) number of electron 560.0000367 magnetization augmentation part 41.6451059 magnetization Broyden mixing: rms(total) = 0.59038E-01 rms(broyden)= 0.59004E-01 rms(prec ) = 0.70819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.5523 1.6404 1.0209 1.0209 0.6999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78089.12819952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12625700 PAW double counting = 82999.72511092 -82603.33506598 entropy T*S EENTRO = 0.01650782 eigenvalues EBANDS = -5292.07240275 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65420920 eV energy without entropy = -845.67071702 energy(sigma->0) = -845.65971181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.8757247E-02 (-0.8056035E-03) number of electron 560.0000367 magnetization augmentation part 41.6572573 magnetization Broyden mixing: rms(total) = 0.38708E-01 rms(broyden)= 0.38643E-01 rms(prec ) = 0.51997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 2.5440 1.8329 1.0070 1.0070 0.9385 0.9385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78104.95552402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26114354 PAW double counting = 82782.91919553 -82386.44111793 entropy T*S EENTRO = 0.02269356 eigenvalues EBANDS = -5276.46542595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64545196 eV energy without entropy = -845.66814552 energy(sigma->0) = -845.65301648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) : 0.1045178E-01 (-0.1100671E-02) number of electron 560.0000367 magnetization augmentation part 41.6583485 magnetization Broyden mixing: rms(total) = 0.30852E-01 rms(broyden)= 0.30760E-01 rms(prec ) = 0.40925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 2.5119 2.3922 1.0394 1.0394 0.9803 0.9803 0.4361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78120.25021865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35514966 PAW double counting = 82597.71800854 -82201.19823268 entropy T*S EENTRO = 0.03066303 eigenvalues EBANDS = -5261.30395339 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63500018 eV energy without entropy = -845.66566320 energy(sigma->0) = -845.64522119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.4119355E-02 (-0.5605553E-03) number of electron 560.0000367 magnetization augmentation part 41.6584663 magnetization Broyden mixing: rms(total) = 0.30544E-01 rms(broyden)= 0.30506E-01 rms(prec ) = 0.37708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 2.5661 2.5661 1.0758 1.0758 0.9266 0.9266 0.7256 0.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78135.43903714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45330397 PAW double counting = 82435.40710863 -82038.84457298 entropy T*S EENTRO = 0.03307608 eigenvalues EBANDS = -5246.25434268 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63088082 eV energy without entropy = -845.66395690 energy(sigma->0) = -845.64190618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.3986595E-03 (-0.5959766E-03) number of electron 560.0000368 magnetization augmentation part 41.6610916 magnetization Broyden mixing: rms(total) = 0.31812E-01 rms(broyden)= 0.31508E-01 rms(prec ) = 0.39554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 2.9161 2.5321 1.1553 1.1553 0.9289 0.8925 0.8925 0.5198 0.5198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78145.02433891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49304572 PAW double counting = 82408.03763969 -82011.45649919 entropy T*S EENTRO = 0.03537086 eigenvalues EBANDS = -5236.72928365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63048216 eV energy without entropy = -845.66585302 energy(sigma->0) = -845.64227245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.1325238E-02 (-0.1914105E-03) number of electron 560.0000368 magnetization augmentation part 41.6613731 magnetization Broyden mixing: rms(total) = 0.25579E-01 rms(broyden)= 0.25201E-01 rms(prec ) = 0.30349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1722 2.8831 2.5332 1.1581 1.1581 0.9455 0.8585 0.8585 0.5437 0.5437 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78157.60883515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54140977 PAW double counting = 82400.33857609 -82003.74001170 entropy T*S EENTRO = 0.04316884 eigenvalues EBANDS = -5224.21704808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.62915692 eV energy without entropy = -845.67232576 energy(sigma->0) = -845.64354654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1229679E-03 (-0.2128229E-03) number of electron 560.0000368 magnetization augmentation part 41.6611830 magnetization Broyden mixing: rms(total) = 0.24072E-01 rms(broyden)= 0.24052E-01 rms(prec ) = 0.29458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 2.9293 2.5130 1.2071 1.1017 1.0343 0.9083 0.9083 0.5418 0.4909 0.4909 0.5310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78159.25446308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54351905 PAW double counting = 82417.29431231 -82020.69863679 entropy T*S EENTRO = 0.04596381 eigenvalues EBANDS = -5222.57331256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.62903396 eV energy without entropy = -845.67499777 energy(sigma->0) = -845.64435523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2150411E-03 (-0.1938128E-04) number of electron 560.0000368 magnetization augmentation part 41.6614086 magnetization Broyden mixing: rms(total) = 0.25465E-01 rms(broyden)= 0.25463E-01 rms(prec ) = 0.30535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 2.9545 2.5125 1.4781 1.1472 1.1472 0.9725 0.9725 0.9519 0.6265 0.6265 0.4380 0.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78158.74625042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54386713 PAW double counting = 82411.92070410 -82015.32377684 entropy T*S EENTRO = 0.04434757 eigenvalues EBANDS = -5223.08172385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.62924900 eV energy without entropy = -845.67359656 energy(sigma->0) = -845.64403152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4173 total energy-change (2. order) :-0.8428969E-03 (-0.6225924E-04) number of electron 560.0000368 magnetization augmentation part 41.6602198 magnetization Broyden mixing: rms(total) = 0.24415E-01 rms(broyden)= 0.24398E-01 rms(prec ) = 0.28808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 1.9928 2.9844 2.5289 1.5684 0.9674 0.9674 1.0069 1.0069 0.7012 0.6902 0.6902 0.4851 0.4851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78158.21767737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54996987 PAW double counting = 82406.31307260 -82009.71642062 entropy T*S EENTRO = 0.03914821 eigenvalues EBANDS = -5223.61176790 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63009189 eV energy without entropy = -845.66924011 energy(sigma->0) = -845.64314130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4137 total energy-change (2. order) :-0.3146808E-02 (-0.2086724E-03) number of electron 560.0000368 magnetization augmentation part 41.6587966 magnetization Broyden mixing: rms(total) = 0.23051E-01 rms(broyden)= 0.23013E-01 rms(prec ) = 0.26410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 3.5385 2.2763 2.5561 2.2175 1.0469 1.0469 1.0353 1.0353 0.8400 0.8400 0.7357 0.7357 0.4669 0.4669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78163.97574061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56698661 PAW double counting = 82442.02725300 -82045.43162617 entropy T*S EENTRO = 0.03262091 eigenvalues EBANDS = -5217.86631576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63323870 eV energy without entropy = -845.66585962 energy(sigma->0) = -845.64411234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3921 total energy-change (2. order) :-0.4875073E-02 (-0.3648732E-03) number of electron 560.0000367 magnetization augmentation part 41.6575665 magnetization Broyden mixing: rms(total) = 0.13859E-01 rms(broyden)= 0.13788E-01 rms(prec ) = 0.16055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 3.6415 2.4453 2.5501 2.1789 1.1913 1.1913 1.0291 1.0291 0.8126 0.8126 0.7282 0.7282 0.6387 0.4665 0.4665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78171.58400019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59313540 PAW double counting = 82475.51071399 -82078.91673053 entropy T*S EENTRO = 0.02766853 eigenvalues EBANDS = -5210.28248430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63811377 eV energy without entropy = -845.66578231 energy(sigma->0) = -845.64733662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3804 total energy-change (2. order) :-0.2872970E-02 (-0.3269969E-03) number of electron 560.0000367 magnetization augmentation part 41.6570464 magnetization Broyden mixing: rms(total) = 0.18899E-01 rms(broyden)= 0.18880E-01 rms(prec ) = 0.21336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 3.8609 2.1017 2.5938 2.3005 0.7916 1.2210 1.2210 0.9904 0.9904 0.9011 0.9011 0.8020 0.8020 0.6939 0.4678 0.4678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78171.19001311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59177670 PAW double counting = 82473.37368290 -82076.77991071 entropy T*S EENTRO = 0.02570143 eigenvalues EBANDS = -5210.67580726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64098675 eV energy without entropy = -845.66668818 energy(sigma->0) = -845.64955389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.8521436E-03 (-0.2468413E-03) number of electron 560.0000367 magnetization augmentation part 41.6575160 magnetization Broyden mixing: rms(total) = 0.17507E-01 rms(broyden)= 0.17504E-01 rms(prec ) = 0.19367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 4.2416 1.7961 1.7961 2.6335 2.2514 1.2715 1.2715 1.0443 0.9788 0.9788 0.8493 0.8493 0.7371 0.6925 0.4681 0.4681 0.4773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78173.99155539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59481353 PAW double counting = 82486.13705170 -82089.54578119 entropy T*S EENTRO = 0.02756742 eigenvalues EBANDS = -5207.87581396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64013460 eV energy without entropy = -845.66770202 energy(sigma->0) = -845.64932374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4533 total energy-change (2. order) : 0.1115974E-02 (-0.3613462E-03) number of electron 560.0000368 magnetization augmentation part 41.6581614 magnetization Broyden mixing: rms(total) = 0.15350E-01 rms(broyden)= 0.15316E-01 rms(prec ) = 0.17065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 4.7630 2.1808 2.1808 2.7118 2.3941 1.1686 1.1686 1.1091 1.0291 1.0291 0.8850 0.8850 0.8757 0.6739 0.6495 0.6495 0.4681 0.4681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.56130091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60169910 PAW double counting = 82490.58772510 -82093.99826956 entropy T*S EENTRO = 0.03359266 eigenvalues EBANDS = -5204.31604832 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63901863 eV energy without entropy = -845.67261129 energy(sigma->0) = -845.65021618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4497 total energy-change (2. order) : 0.3634992E-02 (-0.5502591E-03) number of electron 560.0000368 magnetization augmentation part 41.6583307 magnetization Broyden mixing: rms(total) = 0.24926E-01 rms(broyden)= 0.24784E-01 rms(prec ) = 0.28198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 4.7798 2.3903 2.3903 2.6929 2.3727 1.1708 1.1708 1.1532 0.8717 0.8717 0.9950 0.9950 0.9030 0.6827 0.6827 0.6513 0.4682 0.4682 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.47110821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61212560 PAW double counting = 82508.85558478 -82112.27025445 entropy T*S EENTRO = 0.04924537 eigenvalues EBANDS = -5198.42456002 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63538364 eV energy without entropy = -845.68462900 energy(sigma->0) = -845.65179876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.8720924E-03 (-0.6752948E-03) number of electron 560.0000368 magnetization augmentation part 41.6572286 magnetization Broyden mixing: rms(total) = 0.14063E-01 rms(broyden)= 0.14041E-01 rms(prec ) = 0.16938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 4.7526 2.3280 2.3280 2.6681 2.3308 1.4161 1.1472 1.1472 0.8883 0.8883 0.9537 0.9537 0.9108 0.6584 0.6406 0.6406 0.4681 0.4681 0.2064 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78184.58714166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61381809 PAW double counting = 82508.00355758 -82111.41865507 entropy T*S EENTRO = 0.05275078 eigenvalues EBANDS = -5197.31242457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63451154 eV energy without entropy = -845.68726233 energy(sigma->0) = -845.65209514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.8746529E-03 (-0.8208561E-04) number of electron 560.0000368 magnetization augmentation part 41.6574619 magnetization Broyden mixing: rms(total) = 0.18208E-01 rms(broyden)= 0.18196E-01 rms(prec ) = 0.21600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 4.7960 2.3061 2.3061 2.6377 2.3390 1.3642 1.1744 1.1744 0.9255 0.9255 0.9576 0.9389 0.9389 0.5902 0.5902 0.4684 0.4684 0.5897 0.4983 0.2979 0.2979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.75320741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61092325 PAW double counting = 82506.73095036 -82110.14547170 entropy T*S EENTRO = 0.05116449 eigenvalues EBANDS = -5198.14332849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63538620 eV energy without entropy = -845.68655068 energy(sigma->0) = -845.65244102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5437023E-04 (-0.2016762E-04) number of electron 560.0000368 magnetization augmentation part 41.6581100 magnetization Broyden mixing: rms(total) = 0.19368E-01 rms(broyden)= 0.19367E-01 rms(prec ) = 0.22833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 4.8273 2.2368 2.2368 2.6309 2.3614 1.2363 1.2363 1.1765 0.9640 0.9640 0.9863 0.9384 0.9384 0.4900 0.4900 0.6503 0.6503 0.6319 0.4681 0.4681 0.3902 0.3902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.79893599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60862661 PAW double counting = 82508.23996211 -82111.65340953 entropy T*S EENTRO = 0.05125454 eigenvalues EBANDS = -5198.09652161 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63544057 eV energy without entropy = -845.68669510 energy(sigma->0) = -845.65252541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4038 total energy-change (2. order) :-0.8075901E-03 (-0.2698674E-04) number of electron 560.0000368 magnetization augmentation part 41.6581765 magnetization Broyden mixing: rms(total) = 0.22256E-01 rms(broyden)= 0.22255E-01 rms(prec ) = 0.25830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 4.8739 2.0792 2.0792 2.5812 2.3840 0.7914 0.7914 1.2700 1.2700 1.0123 1.0123 1.1015 1.0161 0.9338 0.9338 0.6681 0.6681 0.4678 0.4678 0.5800 0.5800 0.4705 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.41515417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60600267 PAW double counting = 82511.16328459 -82114.57634270 entropy T*S EENTRO = 0.05000176 eigenvalues EBANDS = -5198.47762361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63624816 eV energy without entropy = -845.68624992 energy(sigma->0) = -845.65291541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1349963E-02 (-0.9833597E-04) number of electron 560.0000368 magnetization augmentation part 41.6585261 magnetization Broyden mixing: rms(total) = 0.27740E-01 rms(broyden)= 0.27738E-01 rms(prec ) = 0.31124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 4.8752 2.0919 2.0919 2.5829 2.3830 0.7610 0.7610 1.2676 1.2676 1.0242 1.0242 1.0940 1.0200 0.9335 0.9335 0.6756 0.6756 0.5889 0.5889 0.4678 0.4678 0.4706 0.4706 0.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.21473107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60026725 PAW double counting = 82514.50927978 -82117.92083443 entropy T*S EENTRO = 0.04897285 eigenvalues EBANDS = -5198.67413581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63759812 eV energy without entropy = -845.68657097 energy(sigma->0) = -845.65392240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5389944E-04 (-0.3186700E-04) number of electron 560.0000368 magnetization augmentation part 41.6593882 magnetization Broyden mixing: rms(total) = 0.29921E-01 rms(broyden)= 0.29921E-01 rms(prec ) = 0.33368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 4.9246 1.9513 1.9513 2.6405 2.3823 1.2326 1.2326 1.2422 1.2422 1.0399 1.0399 0.9848 0.9848 0.9135 0.9135 0.7166 0.7166 0.5952 0.5952 0.4681 0.4681 0.5512 0.5512 0.4359 0.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.30252682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59880800 PAW double counting = 82515.61225548 -82119.02357534 entropy T*S EENTRO = 0.04972470 eigenvalues EBANDS = -5198.58581354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63754422 eV energy without entropy = -845.68726892 energy(sigma->0) = -845.65411912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2274 total energy-change (2. order) :-0.9322364E-04 (-0.2267823E-07) number of electron 560.0000368 magnetization augmentation part 41.6592260 magnetization Broyden mixing: rms(total) = 0.31627E-01 rms(broyden)= 0.31626E-01 rms(prec ) = 0.35254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 4.8298 2.4611 2.4611 2.6299 2.3897 1.9061 1.9061 0.7548 0.7548 1.1525 1.1525 1.0669 1.0669 1.0577 0.9944 0.9247 0.9247 0.6961 0.6961 0.6363 0.5265 0.4677 0.4677 0.4725 0.4725 0.3621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.33517912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60026976 PAW double counting = 82517.21692292 -82120.62857872 entropy T*S EENTRO = 0.05056570 eigenvalues EBANDS = -5198.55522128 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63763744 eV energy without entropy = -845.68820315 energy(sigma->0) = -845.65449268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3867 total energy-change (2. order) :-0.8702697E-03 (-0.3734616E-04) number of electron 560.0000368 magnetization augmentation part 41.6586379 magnetization Broyden mixing: rms(total) = 0.36942E-01 rms(broyden)= 0.36941E-01 rms(prec ) = 0.40687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 4.8485 2.3813 2.3813 2.6260 2.3891 1.9082 1.9082 0.7588 0.7588 1.1564 1.1564 1.0846 1.0846 1.0625 0.9851 0.9063 0.9063 0.7055 0.7055 0.6484 0.5174 0.4677 0.4677 0.4733 0.4733 0.1961 0.3770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.98709339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59913898 PAW double counting = 82519.13927145 -82122.54964732 entropy T*S EENTRO = 0.05146316 eigenvalues EBANDS = -5198.90522391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63850771 eV energy without entropy = -845.68997087 energy(sigma->0) = -845.65566210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.1029464E-02 (-0.1540192E-04) number of electron 560.0000368 magnetization augmentation part 41.6587385 magnetization Broyden mixing: rms(total) = 0.32289E-01 rms(broyden)= 0.32281E-01 rms(prec ) = 0.35242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 5.0907 2.4748 2.4748 1.9311 1.9311 1.8446 2.4873 2.4873 1.2981 1.2981 0.7735 0.7735 1.1286 1.0408 1.0408 0.8665 0.8665 0.8970 0.7318 0.7318 0.6218 0.5653 0.5653 0.4676 0.4676 0.4743 0.4743 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.57202849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60066324 PAW double counting = 82519.09888502 -82122.51007846 entropy T*S EENTRO = 0.04642725 eigenvalues EBANDS = -5199.31698905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63953718 eV energy without entropy = -845.68596443 energy(sigma->0) = -845.65501293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 4434 total energy-change (2. order) :-0.2320313E-02 (-0.5291679E-04) number of electron 560.0000368 magnetization augmentation part 41.6586472 magnetization Broyden mixing: rms(total) = 0.29020E-01 rms(broyden)= 0.28996E-01 rms(prec ) = 0.30877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 6.4123 4.2092 1.9135 1.9135 2.6239 2.6239 2.0028 2.0028 1.3023 1.3023 0.7763 0.7763 1.0544 1.0544 1.0127 1.0127 0.8674 0.8674 0.7871 0.7871 0.6642 0.6642 0.6575 0.5326 0.4677 0.4677 0.4732 0.4732 0.3785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.63456804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59550585 PAW double counting = 82524.98327509 -82128.39406157 entropy T*S EENTRO = 0.03963841 eigenvalues EBANDS = -5199.24523055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64185749 eV energy without entropy = -845.68149590 energy(sigma->0) = -845.65507029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 4344 total energy-change (2. order) :-0.1747918E-02 (-0.6128716E-04) number of electron 560.0000368 magnetization augmentation part 41.6584425 magnetization Broyden mixing: rms(total) = 0.19655E-01 rms(broyden)= 0.19598E-01 rms(prec ) = 0.20743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 6.4200 4.3714 1.9135 1.9135 2.6246 2.6246 1.9900 1.9900 1.2998 1.2998 0.7764 0.7764 1.0546 1.0546 1.0115 1.0115 0.8674 0.8674 0.7839 0.7839 0.6606 0.6606 0.6536 0.5328 0.4676 0.4676 0.4733 0.4733 0.3782 0.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.17633573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58852825 PAW double counting = 82519.42685145 -82122.83915744 entropy T*S EENTRO = 0.03208179 eigenvalues EBANDS = -5199.68915704 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64360541 eV energy without entropy = -845.67568720 energy(sigma->0) = -845.65429934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4334752E-03 (-0.2391535E-03) number of electron 560.0000368 magnetization augmentation part 41.6590588 magnetization Broyden mixing: rms(total) = 0.22146E-01 rms(broyden)= 0.22143E-01 rms(prec ) = 0.23493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 6.4283 4.3343 1.9138 1.9138 2.6101 2.6101 1.9870 1.9870 1.2998 1.2998 0.7764 0.7764 1.0578 1.0578 1.0168 1.0168 0.8638 0.8638 0.7880 0.7880 0.6631 0.6631 0.6618 0.5359 0.4677 0.4677 0.4733 0.4733 0.3788 0.0436 0.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.14915645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58872821 PAW double counting = 82519.05656212 -82122.46894307 entropy T*S EENTRO = 0.03194048 eigenvalues EBANDS = -5199.71675350 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64403888 eV energy without entropy = -845.67597936 energy(sigma->0) = -845.65468571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.1450266E-04 (-0.4900550E-05) number of electron 560.0000368 magnetization augmentation part 41.6590362 magnetization Broyden mixing: rms(total) = 0.22592E-01 rms(broyden)= 0.22592E-01 rms(prec ) = 0.23950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 6.4742 4.4523 1.9132 1.9132 2.6426 2.6426 2.2623 1.5462 1.2915 1.2915 0.7764 0.7764 1.1564 1.0297 1.0297 1.0075 0.8792 0.8792 0.7827 0.7827 0.6829 0.6829 0.6596 0.5419 0.4676 0.4676 0.4735 0.4735 0.3807 0.1645 0.1645 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.16545762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58860436 PAW double counting = 82518.73488095 -82122.14721710 entropy T*S EENTRO = 0.03199679 eigenvalues EBANDS = -5199.70044408 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64405339 eV energy without entropy = -845.67605017 energy(sigma->0) = -845.65471898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.8512363E-04 (-0.2819722E-06) number of electron 560.0000368 magnetization augmentation part 41.6590712 magnetization Broyden mixing: rms(total) = 0.22248E-01 rms(broyden)= 0.22248E-01 rms(prec ) = 0.23614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 6.4778 3.5992 1.9347 1.9347 2.6748 2.6748 1.9694 1.9694 0.8494 1.2983 1.2983 0.7777 0.7777 1.0671 1.0490 1.0490 0.9147 0.9147 0.8550 0.8550 0.7492 0.7492 0.5404 0.5404 0.6724 0.5622 0.5622 0.4676 0.4676 0.4745 0.4745 0.3906 0.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.10766135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58703471 PAW double counting = 82518.88093744 -82122.29322645 entropy T*S EENTRO = 0.03179082 eigenvalues EBANDS = -5199.75659699 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64413851 eV energy without entropy = -845.67592933 energy(sigma->0) = -845.65473545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.7545346E-03 (-0.1155306E-04) number of electron 560.0000368 magnetization augmentation part 41.6590693 magnetization Broyden mixing: rms(total) = 0.22891E-01 rms(broyden)= 0.22885E-01 rms(prec ) = 0.24456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 6.5855 3.7213 1.9531 1.9531 2.7804 2.5612 1.9327 1.9327 1.1440 1.2545 1.2545 0.7791 0.7791 1.1275 1.0683 1.0683 0.9483 0.9483 0.8334 0.8334 0.6266 0.6266 0.6961 0.6961 0.6714 0.6714 0.4676 0.4676 0.4733 0.4733 0.5443 0.3787 0.1511 0.3423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.03197669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59582156 PAW double counting = 82514.77042256 -82118.18424876 entropy T*S EENTRO = 0.03453823 eigenvalues EBANDS = -5198.84152418 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64338397 eV energy without entropy = -845.67792221 energy(sigma->0) = -845.65489672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 4173 total energy-change (2. order) : 0.1141602E-02 (-0.1081674E-03) number of electron 560.0000368 magnetization augmentation part 41.6578460 magnetization Broyden mixing: rms(total) = 0.24034E-01 rms(broyden)= 0.24014E-01 rms(prec ) = 0.26157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 6.5941 3.7164 1.9531 1.9531 2.7823 2.5783 1.9761 1.9761 1.0853 1.2583 1.2583 0.7790 0.7790 1.0898 1.0898 1.0484 0.9498 0.9498 0.8308 0.8308 0.6295 0.6295 0.6823 0.6823 0.6898 0.6898 0.4676 0.4676 0.4733 0.4733 0.5452 0.1380 0.3781 0.3781 0.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78184.32488966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60286184 PAW double counting = 82509.93479347 -82113.35039012 entropy T*S EENTRO = 0.03892813 eigenvalues EBANDS = -5197.55712935 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64224237 eV energy without entropy = -845.68117051 energy(sigma->0) = -845.65521842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1583813E-04 (-0.4905993E-04) number of electron 560.0000368 magnetization augmentation part 41.6576686 magnetization Broyden mixing: rms(total) = 0.21736E-01 rms(broyden)= 0.21735E-01 rms(prec ) = 0.23875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 6.5964 3.7415 1.9521 1.9521 2.7839 2.5807 1.9694 1.9694 1.0650 1.2577 1.2577 0.7790 0.7790 1.0914 1.0914 1.0486 0.9493 0.9493 0.8313 0.8313 0.6288 0.6288 0.1821 0.6821 0.6821 0.6908 0.6908 0.4676 0.4676 0.4733 0.4733 0.5437 0.0350 0.3770 0.3770 0.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78184.30849334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60398826 PAW double counting = 82510.51415908 -82113.93000719 entropy T*S EENTRO = 0.03880937 eigenvalues EBANDS = -5197.57429770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64225821 eV energy without entropy = -845.68106758 energy(sigma->0) = -845.65519467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 2121 total energy-change (2. order) :-0.1923575E-03 (-0.6489253E-06) number of electron 560.0000368 magnetization augmentation part 41.6576098 magnetization Broyden mixing: rms(total) = 0.21069E-01 rms(broyden)= 0.21069E-01 rms(prec ) = 0.23077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 6.6463 3.9251 2.8426 2.4842 1.8845 1.8845 1.9000 1.9000 1.2922 1.2922 1.2577 1.2577 0.7799 0.7799 1.1594 1.0585 1.0585 0.9750 0.9750 0.7482 0.7482 0.8119 0.8119 0.7229 0.7229 0.6880 0.6880 0.5516 0.4676 0.4676 0.4730 0.4730 0.4099 0.4099 0.3557 0.3557 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78184.12936373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60326811 PAW double counting = 82511.66909674 -82115.08508961 entropy T*S EENTRO = 0.03804451 eigenvalues EBANDS = -5197.75198989 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64245057 eV energy without entropy = -845.68049508 energy(sigma->0) = -845.65513207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4290 total energy-change (2. order) :-0.8456620E-03 (-0.5027532E-04) number of electron 560.0000368 magnetization augmentation part 41.6572212 magnetization Broyden mixing: rms(total) = 0.19222E-01 rms(broyden)= 0.19206E-01 rms(prec ) = 0.20633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2242 6.6713 4.3173 2.8519 1.8456 1.8456 2.4752 1.4902 1.4902 1.8657 1.8657 1.2350 1.2350 1.2449 0.7803 0.7803 1.0374 1.0374 0.9709 0.9709 0.8065 0.8065 0.8107 0.8107 0.7085 0.7085 0.7231 0.6911 0.4729 0.4729 0.4677 0.4677 0.5419 0.3653 0.3653 0.1506 0.3878 0.3878 0.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.11485735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60350080 PAW double counting = 82515.75071082 -82119.16816237 entropy T*S EENTRO = 0.03422763 eigenvalues EBANDS = -5198.76229907 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64329623 eV energy without entropy = -845.67752386 energy(sigma->0) = -845.65470544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3948 total energy-change (2. order) :-0.6135003E-03 (-0.4460695E-04) number of electron 560.0000368 magnetization augmentation part 41.6570223 magnetization Broyden mixing: rms(total) = 0.17988E-01 rms(broyden)= 0.17977E-01 rms(prec ) = 0.19255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 6.8482 4.6744 2.9131 2.5283 1.8100 1.8100 1.6816 1.6816 1.8466 1.8466 1.2653 1.2653 1.2838 0.7808 0.7808 0.8661 0.8661 0.9576 0.9576 1.0055 1.0055 0.8317 0.8317 0.7302 0.7302 0.7263 0.5782 0.5782 0.5422 0.5422 0.4676 0.4676 0.4734 0.4734 0.4065 0.4065 0.3695 0.3695 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.33472961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60472579 PAW double counting = 82517.59993444 -82121.01847167 entropy T*S EENTRO = 0.03170419 eigenvalues EBANDS = -5199.54065617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64390973 eV energy without entropy = -845.67561392 energy(sigma->0) = -845.65447779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 4299 total energy-change (2. order) :-0.9876838E-03 (-0.3691694E-04) number of electron 560.0000367 magnetization augmentation part 41.6565624 magnetization Broyden mixing: rms(total) = 0.17536E-01 rms(broyden)= 0.17524E-01 rms(prec ) = 0.18778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2492 6.8653 5.1798 2.8775 2.5656 1.8025 1.8025 1.7570 1.7570 1.8607 1.8607 1.2964 1.2964 0.9420 0.9420 0.7810 0.7810 1.2341 0.9748 0.9748 1.0170 1.0170 0.8078 0.8078 0.8277 0.6701 0.6701 0.7162 0.7162 0.6555 0.4676 0.4676 0.4729 0.4729 0.5270 0.3679 0.3679 0.1506 0.4157 0.4157 0.3865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78180.81816082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60318128 PAW double counting = 82522.52648572 -82125.94556619 entropy T*S EENTRO = 0.02836524 eigenvalues EBANDS = -5201.05278596 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64489741 eV energy without entropy = -845.67326265 energy(sigma->0) = -845.65435249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) :-0.1250097E-02 (-0.1144412E-03) number of electron 560.0000367 magnetization augmentation part 41.6556457 magnetization Broyden mixing: rms(total) = 0.19070E-01 rms(broyden)= 0.19064E-01 rms(prec ) = 0.20791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 6.9167 5.8985 2.9223 2.5203 1.7986 1.7986 1.8071 1.8071 1.9279 1.9279 1.2767 1.2767 1.0693 1.0693 0.7807 0.7807 1.1680 0.9525 0.9525 1.0062 1.0062 0.7516 0.7516 0.8128 0.8128 0.8328 0.6601 0.6601 0.6269 0.6269 0.4724 0.4724 0.4676 0.4676 0.5276 0.5276 0.3660 0.3660 0.4047 0.4047 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78179.12857057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60810299 PAW double counting = 82525.61815308 -82129.03847313 entropy T*S EENTRO = 0.02628164 eigenvalues EBANDS = -5202.74522482 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64614751 eV energy without entropy = -845.67242915 energy(sigma->0) = -845.65490806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 4191 total energy-change (2. order) :-0.2276219E-02 (-0.1648575E-03) number of electron 560.0000367 magnetization augmentation part 41.6553726 magnetization Broyden mixing: rms(total) = 0.24906E-01 rms(broyden)= 0.24903E-01 rms(prec ) = 0.27503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 6.9020 5.8331 2.9254 2.5213 1.7991 1.7991 1.8022 1.8022 1.9244 1.9244 1.2750 1.2750 1.0648 1.0648 0.7807 0.7807 1.1700 0.9492 0.9492 1.0056 1.0056 0.7492 0.7492 0.8108 0.8108 0.8229 0.1147 0.6642 0.6642 0.6458 0.6458 0.4725 0.4725 0.4676 0.4676 0.5293 0.5293 0.3662 0.3662 0.4048 0.4048 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.15909506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60668620 PAW double counting = 82529.86607765 -82133.28645808 entropy T*S EENTRO = 0.02516458 eigenvalues EBANDS = -5204.71438232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64842373 eV energy without entropy = -845.67358831 energy(sigma->0) = -845.65681192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1866771E-03 (-0.2049843E-03) number of electron 560.0000367 magnetization augmentation part 41.6554694 magnetization Broyden mixing: rms(total) = 0.29635E-01 rms(broyden)= 0.29634E-01 rms(prec ) = 0.32161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 6.9070 5.8725 2.9282 2.5013 1.7990 1.7990 1.8036 1.8036 1.9230 1.9230 1.2765 1.2765 1.0666 1.0666 0.7807 0.7807 1.1883 0.9513 0.9513 1.0088 1.0088 0.7525 0.7525 0.8074 0.8074 0.8122 0.6649 0.6649 0.6570 0.6570 0.4725 0.4725 0.4676 0.4676 0.5277 0.5277 0.1120 0.3663 0.3663 0.0110 0.4047 0.4047 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.18321443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60667953 PAW double counting = 82529.81011432 -82133.23047964 entropy T*S EENTRO = 0.02517298 eigenvalues EBANDS = -5204.69046648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64861041 eV energy without entropy = -845.67378339 energy(sigma->0) = -845.65700140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.3288013E-03 (-0.2065561E-05) number of electron 560.0000367 magnetization augmentation part 41.6553432 magnetization Broyden mixing: rms(total) = 0.30065E-01 rms(broyden)= 0.30065E-01 rms(prec ) = 0.32686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 6.8943 5.9277 2.9301 2.5114 1.7988 1.7988 1.8052 1.8052 1.9143 1.9143 1.2779 1.2779 1.0769 1.0769 0.7807 0.7807 1.1762 1.0141 1.0141 0.9542 0.9542 0.7497 0.7497 0.8038 0.8038 0.8119 0.6606 0.6606 0.6624 0.6624 0.0777 0.1662 0.1662 0.4725 0.4725 0.4676 0.4676 0.5223 0.5223 0.3665 0.3665 0.4048 0.4048 0.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78176.93940056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60694280 PAW double counting = 82530.14065762 -82133.56118844 entropy T*S EENTRO = 0.02509586 eigenvalues EBANDS = -5204.93462980 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64893921 eV energy without entropy = -845.67403506 energy(sigma->0) = -845.65730449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) : 0.2959516E-04 (-0.2781472E-05) number of electron 560.0000367 magnetization augmentation part 41.6553554 magnetization Broyden mixing: rms(total) = 0.30729E-01 rms(broyden)= 0.30729E-01 rms(prec ) = 0.33340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 6.8176 6.0335 2.4510 2.4510 2.7726 2.2384 1.0958 1.0958 1.3995 1.3995 1.1048 1.1048 0.8236 0.8236 1.4282 1.4282 0.4202 0.4202 0.0794 0.9440 0.9440 0.8216 0.8216 0.4668 0.4668 0.1541 0.1541 0.5187 0.5187 0.5877 0.5877 0.7296 0.6695 0.6695 0.5582 0.5582 0.4289 0.4289 0.2469 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78176.96541115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60695692 PAW double counting = 82530.13979376 -82133.56029465 entropy T*S EENTRO = 0.02510083 eigenvalues EBANDS = -5204.90863863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64890961 eV energy without entropy = -845.67401045 energy(sigma->0) = -845.65727656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) : 0.2042923E-04 (-0.5778941E-06) number of electron 560.0000367 magnetization augmentation part 41.6554485 magnetization Broyden mixing: rms(total) = 0.30280E-01 rms(broyden)= 0.30280E-01 rms(prec ) = 0.32908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 6.8297 6.0798 2.5691 2.5691 2.7426 2.4425 1.1256 1.1256 0.9902 0.9902 1.5998 1.5998 1.3625 1.3625 0.4920 0.4920 0.7647 0.7647 0.9478 0.9478 0.8751 0.8751 0.0736 0.5174 0.5174 0.1282 0.1282 0.3251 0.3251 0.5586 0.5586 0.7448 0.6453 0.6453 0.2608 0.2608 0.6034 0.5325 0.5325 0.4911 0.4911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78176.94271364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60746288 PAW double counting = 82529.06376227 -82132.48323484 entropy T*S EENTRO = 0.02509298 eigenvalues EBANDS = -5204.93284213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64888918 eV energy without entropy = -845.67398216 energy(sigma->0) = -845.65725351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) : 0.9681269E-04 (-0.5071313E-06) number of electron 560.0000367 magnetization augmentation part 41.6554624 magnetization Broyden mixing: rms(total) = 0.29874E-01 rms(broyden)= 0.29874E-01 rms(prec ) = 0.32488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 6.8283 5.9268 2.8191 2.8191 2.7549 2.4508 1.4859 1.4859 1.6121 1.6121 1.3572 1.3572 0.9041 0.9041 0.5610 0.5610 0.2913 0.7956 0.7956 0.9612 0.9612 0.8755 0.8755 0.0483 0.0921 0.0921 0.4448 0.4448 0.2924 0.2924 0.5500 0.5500 0.6460 0.6460 0.7456 0.2540 0.2540 0.5935 0.5422 0.5422 0.4833 0.4833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.00389501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60754489 PAW double counting = 82528.87020877 -82132.28958202 entropy T*S EENTRO = 0.02511511 eigenvalues EBANDS = -5204.87176742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64879237 eV energy without entropy = -845.67390749 energy(sigma->0) = -845.65716408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.8089429E-03 (-0.1079429E-04) number of electron 560.0000367 magnetization augmentation part 41.6558010 magnetization Broyden mixing: rms(total) = 0.29451E-01 rms(broyden)= 0.29451E-01 rms(prec ) = 0.31765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 6.8486 5.7931 2.8357 2.8357 2.6147 2.6147 1.3763 1.3763 1.1211 1.1211 1.7890 1.6277 1.3505 1.3505 0.2886 0.4818 0.4818 0.8911 0.8911 0.1277 0.9697 0.9697 0.5125 0.5125 0.8782 0.8782 0.2046 0.2046 0.1033 0.5475 0.5475 0.7259 0.6579 0.6579 0.4755 0.4755 0.5977 0.5977 0.5179 0.5179 0.2726 0.2726 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.76573580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60554328 PAW double counting = 82526.52129904 -82129.94011375 entropy T*S EENTRO = 0.02537027 eigenvalues EBANDS = -5204.10792978 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64798343 eV energy without entropy = -845.67335370 energy(sigma->0) = -845.65644019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4950946E-03 (-0.1284558E-04) number of electron 560.0000367 magnetization augmentation part 41.6563623 magnetization Broyden mixing: rms(total) = 0.32170E-01 rms(broyden)= 0.32170E-01 rms(prec ) = 0.34493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 6.8483 5.8663 2.8738 2.8738 2.6128 2.6128 1.4279 1.4279 1.2050 1.2050 1.8000 1.6216 1.3090 1.3090 0.3941 0.3941 0.9105 0.9105 0.9607 0.9607 0.8899 0.8899 0.5390 0.5390 0.0572 0.3199 0.3199 0.1380 0.1380 0.7400 0.6590 0.6590 0.5471 0.5471 0.4783 0.4783 0.5930 0.5930 0.5226 0.5226 0.2728 0.2728 0.3680 0.3070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.70702114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60078581 PAW double counting = 82524.78986919 -82128.20769889 entropy T*S EENTRO = 0.02529923 eigenvalues EBANDS = -5204.16329605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64847852 eV energy without entropy = -845.67377776 energy(sigma->0) = -845.65691160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.5436593E-03 (-0.8515361E-05) number of electron 560.0000367 magnetization augmentation part 41.6561938 magnetization Broyden mixing: rms(total) = 0.34086E-01 rms(broyden)= 0.34086E-01 rms(prec ) = 0.36550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 4.3150 4.3150 4.0297 3.0579 2.5560 2.2493 2.2493 2.1630 1.0837 1.0837 1.2542 1.2542 1.3336 0.9338 0.9338 1.0310 1.0310 0.5906 0.5906 0.1898 0.1898 0.4264 0.4264 0.0406 0.5407 0.5407 0.7689 0.6847 0.6847 0.7177 0.6336 0.6336 0.0767 0.0767 0.1574 0.3088 0.3088 0.5322 0.3247 0.3479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.40439143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60061440 PAW double counting = 82525.75893687 -82129.17709075 entropy T*S EENTRO = 0.02516605 eigenvalues EBANDS = -5204.46584063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64902218 eV energy without entropy = -845.67418823 energy(sigma->0) = -845.65741087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) :-0.9111341E-03 (-0.1102220E-04) number of electron 560.0000367 magnetization augmentation part 41.6560011 magnetization Broyden mixing: rms(total) = 0.33946E-01 rms(broyden)= 0.33945E-01 rms(prec ) = 0.36777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 5.5892 5.5892 4.2764 2.5729 2.2034 2.2034 1.4640 2.0130 1.7723 1.3000 1.3000 1.2854 1.2175 1.2175 0.8323 0.8323 1.0157 1.0157 0.6893 0.6893 0.2924 0.2924 0.7724 0.7724 0.5491 0.5491 0.2152 0.2152 0.0418 0.7076 0.6095 0.5605 0.5605 0.3437 0.3437 0.0937 0.0937 0.4436 0.1696 0.2956 0.3096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78176.30537283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60135170 PAW double counting = 82527.78955934 -82131.20883208 entropy T*S EENTRO = 0.02497653 eigenvalues EBANDS = -5205.56519930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64993332 eV energy without entropy = -845.67490985 energy(sigma->0) = -845.65825883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.6172246E-04 (-0.1647253E-04) number of electron 560.0000367 magnetization augmentation part 41.6559406 magnetization Broyden mixing: rms(total) = 0.36037E-01 rms(broyden)= 0.36037E-01 rms(prec ) = 0.38828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 5.3291 5.3291 4.3244 2.2045 2.2045 1.4697 2.6364 1.3966 1.3966 1.9695 1.9695 1.0088 1.0088 1.2803 1.1526 1.1526 0.3569 0.3569 1.0252 1.0252 0.9141 0.2885 0.2885 0.4924 0.4924 0.6727 0.6727 0.7652 0.7652 0.0425 0.0497 0.0868 0.5832 0.4992 0.4992 0.1745 0.3194 0.3194 0.4411 0.3541 0.3541 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78176.28225996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60251701 PAW double counting = 82528.06160662 -82131.48207653 entropy T*S EENTRO = 0.02498900 eigenvalues EBANDS = -5205.58823105 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64987159 eV energy without entropy = -845.67486060 energy(sigma->0) = -845.65820126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.6139016E-03 (-0.2172646E-04) number of electron 560.0000367 magnetization augmentation part 41.6562672 magnetization Broyden mixing: rms(total) = 0.38460E-01 rms(broyden)= 0.38460E-01 rms(prec ) = 0.40962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1442 4.9629 4.9629 4.3967 2.5101 2.5101 2.4734 1.6160 2.0674 2.0674 1.3873 1.3873 1.2660 1.2660 1.0850 1.0850 1.2360 0.4582 0.9330 0.9330 0.9608 0.7727 0.7727 0.5193 0.5193 0.1826 0.7655 0.7655 0.3229 0.3229 0.4264 0.4264 0.0338 0.5710 0.5710 0.3261 0.3261 0.0895 0.0895 0.1559 0.5735 0.4325 0.3365 0.3365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.16115745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60143286 PAW double counting = 82528.79857551 -82132.22088457 entropy T*S EENTRO = 0.02517044 eigenvalues EBANDS = -5204.70597779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64925769 eV energy without entropy = -845.67442813 energy(sigma->0) = -845.65764784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1905000E-03 (-0.1359501E-04) number of electron 560.0000367 magnetization augmentation part 41.6564051 magnetization Broyden mixing: rms(total) = 0.38560E-01 rms(broyden)= 0.38560E-01 rms(prec ) = 0.40975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 5.0632 5.0632 4.4688 2.5423 2.5423 2.4735 2.0652 2.0652 1.5101 1.3787 1.3787 1.2819 1.2819 1.3028 1.0969 1.0969 0.5820 0.9576 0.9576 0.9339 0.7799 0.7799 0.5498 0.5498 0.7362 0.7362 0.1160 0.4339 0.4339 0.2762 0.2762 0.5628 0.5628 0.0127 0.1140 0.1140 0.0946 0.3145 0.3145 0.1628 0.5666 0.4610 0.3484 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.35096786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60167141 PAW double counting = 82528.84297081 -82132.26582328 entropy T*S EENTRO = 0.02522939 eigenvalues EBANDS = -5204.51573097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64906719 eV energy without entropy = -845.67429658 energy(sigma->0) = -845.65747699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2943926E-04 (-0.2798198E-05) number of electron 560.0000367 magnetization augmentation part 41.6563379 magnetization Broyden mixing: rms(total) = 0.38002E-01 rms(broyden)= 0.38002E-01 rms(prec ) = 0.40430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 4.5603 4.5603 3.0731 2.0071 2.0071 1.4053 1.4053 2.1793 2.1793 1.3550 1.3550 1.3362 1.2521 1.2521 0.8291 0.8291 0.4045 0.4045 0.2986 0.8276 0.8276 0.6471 0.6471 0.8077 0.7210 0.7210 0.5388 0.5388 0.0514 0.0514 0.3296 0.3296 0.0661 0.0661 0.1266 0.1266 0.4093 0.2581 0.2581 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.34016149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60160844 PAW double counting = 82528.76871523 -82132.19154694 entropy T*S EENTRO = 0.02522411 eigenvalues EBANDS = -5204.52651929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64909663 eV energy without entropy = -845.67432074 energy(sigma->0) = -845.65750467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.6575494E-03 (-0.6151235E-05) number of electron 560.0000367 magnetization augmentation part 41.6563762 magnetization Broyden mixing: rms(total) = 0.36314E-01 rms(broyden)= 0.36314E-01 rms(prec ) = 0.38593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0374 4.3027 4.3027 3.1666 2.0066 2.0066 2.1976 2.1976 1.3422 1.3422 1.4721 1.4721 1.4886 1.2840 1.2840 0.9101 0.9101 0.3941 0.9140 0.9140 0.7011 0.7011 0.3479 0.3479 0.7451 0.7451 0.4850 0.4850 0.5814 0.5814 0.5333 0.5333 0.0333 0.2546 0.2546 0.0468 0.1023 0.1023 0.1503 0.2232 0.3629 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.79524565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60386988 PAW double counting = 82528.19772834 -82131.62106820 entropy T*S EENTRO = 0.02540098 eigenvalues EBANDS = -5204.07270774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64843908 eV energy without entropy = -845.67384007 energy(sigma->0) = -845.65690608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.6058039E-03 (-0.5099861E-05) number of electron 560.0000367 magnetization augmentation part 41.6560886 magnetization Broyden mixing: rms(total) = 0.36761E-01 rms(broyden)= 0.36761E-01 rms(prec ) = 0.39172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0753 4.8220 4.8220 3.4161 1.3028 1.3028 2.2566 2.2566 1.7776 1.7776 1.6262 1.6262 1.0966 1.0966 0.4892 1.4456 1.3185 1.3185 0.3996 0.3996 0.7303 0.7303 0.9173 0.9173 0.7858 0.7858 0.8052 0.0318 0.0489 0.0942 0.0942 0.2599 0.2599 0.3831 0.3831 0.6413 0.5875 0.5334 0.5334 0.1673 0.3769 0.2463 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78177.49341093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60489279 PAW double counting = 82530.02330098 -82133.44722596 entropy T*S EENTRO = 0.02523096 eigenvalues EBANDS = -5204.37541604 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64904489 eV energy without entropy = -845.67427585 energy(sigma->0) = -845.65745521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 4398 total energy-change (2. order) : 0.1291708E-02 (-0.3245250E-04) number of electron 560.0000367 magnetization augmentation part 41.6556369 magnetization Broyden mixing: rms(total) = 0.33332E-01 rms(broyden)= 0.33331E-01 rms(prec ) = 0.35435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 4.8346 4.8346 3.4134 1.3072 2.2261 2.2261 1.8369 1.8369 0.9592 0.9592 1.6647 1.4283 1.4283 1.2171 1.2171 1.3252 1.3252 0.8231 0.8231 0.3353 0.3353 0.8398 0.8398 0.8522 0.8522 0.7926 0.4079 0.4079 0.0305 0.6125 0.5882 0.5882 0.0587 0.0587 0.0963 0.1180 0.2308 0.2308 0.4653 0.3940 0.3940 0.3034 0.3034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78178.72677257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61045240 PAW double counting = 82526.54647306 -82129.97156046 entropy T*S EENTRO = 0.02570399 eigenvalues EBANDS = -5203.14563292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64775318 eV energy without entropy = -845.67345717 energy(sigma->0) = -845.65632117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) : 0.7193476E-03 (-0.6879412E-04) number of electron 560.0000367 magnetization augmentation part 41.6549212 magnetization Broyden mixing: rms(total) = 0.29217E-01 rms(broyden)= 0.29216E-01 rms(prec ) = 0.31046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0631 4.8519 4.8519 3.6103 2.2162 2.2162 1.2908 1.2908 1.8350 1.8350 0.9002 1.6334 1.4221 1.4221 1.1912 1.1912 1.3194 1.3194 0.8460 0.8460 0.3512 0.3512 0.8251 0.8251 0.8663 0.8663 0.7753 0.4243 0.4243 0.0245 0.0545 0.0924 0.0924 0.2316 0.2316 0.6636 0.5757 0.5757 0.1749 0.4670 0.3909 0.3909 0.3553 0.3553 0.3016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78179.34406017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61287684 PAW double counting = 82523.10349902 -82126.52899869 entropy T*S EENTRO = 0.02612401 eigenvalues EBANDS = -5202.53005815 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64703383 eV energy without entropy = -845.67315784 energy(sigma->0) = -845.65574183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.8011243E-04 (-0.1553990E-04) number of electron 560.0000367 magnetization augmentation part 41.6552138 magnetization Broyden mixing: rms(total) = 0.28342E-01 rms(broyden)= 0.28342E-01 rms(prec ) = 0.30118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 2.9497 2.9497 2.8969 2.0156 2.0156 1.9068 0.9127 0.9127 1.4002 1.4002 1.6529 0.9570 0.9570 0.5469 1.1933 1.1933 1.2212 0.8073 0.8073 0.3905 0.3905 0.7887 0.7887 0.6496 0.6496 0.4162 0.4162 0.0150 0.0516 0.0516 0.5920 0.5920 0.1172 0.1495 0.5672 0.3526 0.3526 0.4641 0.3578 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78179.42525290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61309272 PAW double counting = 82525.80437248 -82129.23002984 entropy T*S EENTRO = 0.02619202 eigenvalues EBANDS = -5202.44891152 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64695372 eV energy without entropy = -845.67314574 energy(sigma->0) = -845.65568439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.2666040E-03 (-0.2279038E-04) number of electron 560.0000367 magnetization augmentation part 41.6542343 magnetization Broyden mixing: rms(total) = 0.25941E-01 rms(broyden)= 0.25940E-01 rms(prec ) = 0.27636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9512 3.2020 3.2020 2.9124 2.2098 2.2098 1.8757 1.0736 1.0736 1.6503 0.9791 0.9791 1.2964 1.2964 0.5769 1.3347 1.2731 1.2731 0.7895 0.7895 0.3838 0.3838 0.6555 0.6555 0.8292 0.4212 0.4212 0.0105 0.0392 0.0392 0.7064 0.7064 0.5868 0.5868 0.1069 0.1453 0.3275 0.3275 0.3162 0.4146 0.4146 0.5231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78179.28146029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61857176 PAW double counting = 82527.51848675 -82130.94473902 entropy T*S EENTRO = 0.02625923 eigenvalues EBANDS = -5202.59738885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64668712 eV energy without entropy = -845.67294634 energy(sigma->0) = -845.65544019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.4039124E-03 (-0.7273112E-05) number of electron 560.0000367 magnetization augmentation part 41.6543025 magnetization Broyden mixing: rms(total) = 0.25429E-01 rms(broyden)= 0.25428E-01 rms(prec ) = 0.26968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 3.2661 3.2661 2.5253 2.5253 2.3022 1.0397 1.0397 1.8800 1.6692 1.2473 1.2473 0.8643 0.8643 0.4503 1.3335 1.3335 1.1753 1.1753 0.4403 0.4403 0.8150 0.8150 0.8843 0.6235 0.6235 0.7358 0.7358 0.4451 0.4451 0.0154 0.0514 0.0514 0.5895 0.5895 0.1110 0.1496 0.5594 0.3234 0.3234 0.4684 0.3160 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78179.75387433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62165905 PAW double counting = 82526.66826004 -82130.09422793 entropy T*S EENTRO = 0.02670731 eigenvalues EBANDS = -5202.12839064 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64628320 eV energy without entropy = -845.67299051 energy(sigma->0) = -845.65518564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 3822 total energy-change (2. order) : 0.4252568E-03 (-0.2366230E-04) number of electron 560.0000367 magnetization augmentation part 41.6541448 magnetization Broyden mixing: rms(total) = 0.24129E-01 rms(broyden)= 0.24128E-01 rms(prec ) = 0.25502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9365 3.3143 3.3143 2.5245 2.4402 2.3572 1.9573 1.1522 1.1522 1.6664 1.2287 1.2287 1.2908 1.2908 1.1585 1.1585 0.4178 0.5414 0.5414 0.6415 0.6415 0.8216 0.8216 0.9665 0.1418 0.6008 0.6008 0.7669 0.7669 0.0397 0.2305 0.2305 0.0384 0.6078 0.6078 0.1116 0.1432 0.1835 0.5287 0.5287 0.3873 0.3873 0.3589 0.3797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78180.18271865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62185423 PAW double counting = 82524.34983485 -82127.77532923 entropy T*S EENTRO = 0.02728037 eigenvalues EBANDS = -5201.70036283 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64585795 eV energy without entropy = -845.67313831 energy(sigma->0) = -845.65495140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1038767E-05 (-0.1056684E-04) number of electron 560.0000367 magnetization augmentation part 41.6541760 magnetization Broyden mixing: rms(total) = 0.23149E-01 rms(broyden)= 0.23149E-01 rms(prec ) = 0.24509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 3.5581 3.5581 2.6590 2.3216 2.3216 1.2653 1.2653 1.9856 1.7279 0.6865 1.1934 1.1934 1.3840 1.1578 1.1578 0.7730 0.7730 0.4491 0.4491 0.2573 1.0586 1.0586 0.8269 0.8269 0.5986 0.5986 0.7488 0.7488 0.0283 0.2215 0.2215 0.0375 0.5249 0.5249 0.5632 0.5632 0.1093 0.1850 0.1850 0.4900 0.3728 0.3728 0.3679 0.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78180.14038472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62108863 PAW double counting = 82524.63973811 -82128.06481460 entropy T*S EENTRO = 0.02727079 eigenvalues EBANDS = -5201.74234051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64585898 eV energy without entropy = -845.67312978 energy(sigma->0) = -845.65494925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 2148 total energy-change (2. order) : 0.1489471E-03 (-0.2843547E-06) number of electron 560.0000367 magnetization augmentation part 41.6542958 magnetization Broyden mixing: rms(total) = 0.22848E-01 rms(broyden)= 0.22848E-01 rms(prec ) = 0.24183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 2.6108 2.6108 2.5016 2.4112 2.4112 2.2319 1.8497 1.8497 0.7216 1.2027 1.2027 1.5114 1.5114 1.2162 1.2162 0.9344 0.9344 0.4900 0.4900 0.9543 0.9543 0.3404 0.3404 0.5477 0.5477 0.6715 0.6715 0.0833 0.0449 0.0202 0.3344 0.3344 0.5109 0.5109 0.1485 0.2025 0.2025 0.3212 0.4666 0.4337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78180.25284341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61955050 PAW double counting = 82523.85849244 -82127.28263859 entropy T*S EENTRO = 0.02749035 eigenvalues EBANDS = -5201.62934463 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64571004 eV energy without entropy = -845.67320039 energy(sigma->0) = -845.65487349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 4812 total energy-change (2. order) : 0.3473010E-02 (-0.3291986E-03) number of electron 560.0000368 magnetization augmentation part 41.6571862 magnetization Broyden mixing: rms(total) = 0.26772E-01 rms(broyden)= 0.26696E-01 rms(prec ) = 0.28843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 1.6622 2.0565 2.0565 2.6231 2.4090 2.4090 2.2476 1.4400 1.4400 1.8742 1.8742 1.4073 1.4073 1.2256 1.2256 0.9519 0.9519 1.0543 1.0543 0.5700 0.5700 0.1822 0.7225 0.7225 0.5599 0.5599 0.0450 0.1004 0.1004 0.0202 0.3687 0.3687 0.4736 0.4736 0.6144 0.5166 0.4077 0.1460 0.2258 0.2258 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78183.67426810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60104331 PAW double counting = 82512.90536074 -82116.31981715 entropy T*S EENTRO = 0.03883392 eigenvalues EBANDS = -5198.20697306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64223703 eV energy without entropy = -845.68107095 energy(sigma->0) = -845.65518167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1141477E-02 (-0.3596921E-03) number of electron 560.0000368 magnetization augmentation part 41.6584582 magnetization Broyden mixing: rms(total) = 0.30149E-01 rms(broyden)= 0.30120E-01 rms(prec ) = 0.32758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 3.0582 2.1681 2.1681 2.5267 1.7243 1.7243 2.2383 2.1030 1.8786 1.8786 0.6588 1.4081 1.4081 1.2129 1.2129 0.9442 0.9442 1.0268 1.0268 0.5868 0.5868 0.2018 0.2018 0.7010 0.7010 0.5583 0.5583 0.0469 0.0469 0.4147 0.4147 0.5995 0.5628 0.4729 0.4729 0.0297 0.3831 0.0911 0.2779 0.2779 0.2017 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78185.02195384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60157043 PAW double counting = 82512.58624855 -82116.00153858 entropy T*S EENTRO = 0.04400167 eigenvalues EBANDS = -5196.86300709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64109555 eV energy without entropy = -845.68509721 energy(sigma->0) = -845.65576277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 4011 total energy-change (2. order) : 0.1972478E-02 (-0.1109571E-03) number of electron 560.0000368 magnetization augmentation part 41.6585195 magnetization Broyden mixing: rms(total) = 0.30461E-01 rms(broyden)= 0.30449E-01 rms(prec ) = 0.33331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 5.6294 3.0842 2.5343 2.2596 1.9658 1.8859 1.8859 1.6241 1.6241 1.4023 1.4023 1.7799 1.3058 1.3058 1.1904 0.8585 0.8585 0.6220 0.6220 0.9328 0.9328 0.2396 0.1974 0.6878 0.6878 0.6681 0.3766 0.3766 0.5309 0.5309 0.0422 0.5300 0.4592 0.4592 0.0101 0.2427 0.2427 0.1046 0.1046 0.2163 0.2163 0.3576 0.4037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78186.50771567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60454338 PAW double counting = 82510.41383760 -82113.83079550 entropy T*S EENTRO = 0.04938423 eigenvalues EBANDS = -5195.38196043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63912307 eV energy without entropy = -845.68850730 energy(sigma->0) = -845.65558448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.3876534E-03 (-0.1196734E-03) number of electron 560.0000368 magnetization augmentation part 41.6583032 magnetization Broyden mixing: rms(total) = 0.25909E-01 rms(broyden)= 0.25907E-01 rms(prec ) = 0.28767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 6.5276 3.0947 2.5378 2.2511 1.9352 1.8659 1.8659 1.7953 1.5360 1.5360 1.3413 1.3413 1.3082 1.3082 1.1871 0.8657 0.8657 0.6513 0.6513 0.9065 0.9065 0.2470 0.7186 0.7186 0.1740 0.6693 0.5366 0.5366 0.3857 0.3857 0.5348 0.4631 0.4631 0.0460 0.4133 0.3647 0.0181 0.0605 0.1142 0.1142 0.2045 0.2045 0.2029 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78186.80397453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60518196 PAW double counting = 82509.75721932 -82113.17428881 entropy T*S EENTRO = 0.05031627 eigenvalues EBANDS = -5195.08677294 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63873542 eV energy without entropy = -845.68905169 energy(sigma->0) = -845.65550751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.8161044E-04 (-0.2954121E-05) number of electron 560.0000368 magnetization augmentation part 41.6582759 magnetization Broyden mixing: rms(total) = 0.25964E-01 rms(broyden)= 0.25964E-01 rms(prec ) = 0.28849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 6.2879 2.5130 2.5130 2.3286 2.3286 2.0312 1.8643 1.3787 1.3787 1.6131 0.5884 1.2537 0.7763 0.7763 0.9324 0.9324 0.7373 0.7373 0.2019 0.7858 0.3148 0.3148 0.6933 0.5845 0.5845 0.5680 0.5680 0.3536 0.3536 0.4311 0.3887 0.3887 0.2161 0.2161 0.0316 0.0136 0.0470 0.0470 0.1122 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78186.74675966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60514579 PAW double counting = 82509.97168255 -82113.38880259 entropy T*S EENTRO = 0.05011983 eigenvalues EBANDS = -5195.14378626 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63881703 eV energy without entropy = -845.68893686 energy(sigma->0) = -845.65552364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.1164962E-04 (-0.6425477E-05) number of electron 560.0000368 magnetization augmentation part 41.6585072 magnetization Broyden mixing: rms(total) = 0.29180E-01 rms(broyden)= 0.29179E-01 rms(prec ) = 0.32353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0537 10.6928 2.5019 2.5019 2.2272 2.0094 2.0094 1.8758 1.3687 1.3687 1.5996 1.1815 1.1815 1.2887 0.5265 0.5265 0.7881 0.7881 0.8668 0.8668 0.8663 0.5873 0.5873 0.6043 0.6043 0.5287 0.5287 0.2969 0.2969 0.3015 0.3015 0.3998 0.2969 0.1929 0.1929 0.1832 0.0420 0.0420 0.0954 0.0366 0.0366 0.0093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78186.25970863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59871621 PAW double counting = 82510.26330562 -82113.67629275 entropy T*S EENTRO = 0.05151119 eigenvalues EBANDS = -5195.62994363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63882868 eV energy without entropy = -845.69033987 energy(sigma->0) = -845.65599907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 4659 total energy-change (2. order) : 0.1723708E-02 (-0.2201273E-03) number of electron 560.0000368 magnetization augmentation part 41.6580139 magnetization Broyden mixing: rms(total) = 0.15696E-01 rms(broyden)= 0.15594E-01 rms(prec ) = 0.18056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 10.5213 2.5297 2.5297 2.1460 1.9372 1.9372 1.8798 1.3971 1.3971 1.4579 1.1946 1.1946 1.2819 0.6327 0.6327 0.9260 0.9260 0.9228 0.6326 0.6326 0.6105 0.6105 0.6157 0.6157 0.6079 0.2490 0.2490 0.3393 0.3393 0.4277 0.4277 0.3504 0.2392 0.2392 0.1024 0.1024 0.0297 0.0264 0.0264 0.0136 0.1912 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78188.49325532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61048215 PAW double counting = 82506.11085838 -82109.52964082 entropy T*S EENTRO = 0.05563437 eigenvalues EBANDS = -5193.40476704 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63710497 eV energy without entropy = -845.69273934 energy(sigma->0) = -845.65564976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1482212E-03 (-0.5095024E-04) number of electron 560.0000368 magnetization augmentation part 41.6575751 magnetization Broyden mixing: rms(total) = 0.14233E-01 rms(broyden)= 0.14231E-01 rms(prec ) = 0.16707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0160 10.6290 2.4975 2.4975 2.1016 2.0011 2.0011 1.9075 1.3817 1.3817 1.5127 1.1789 1.1789 1.1812 0.6710 0.6710 0.3619 0.6471 0.6471 0.8768 0.8768 0.9176 0.6212 0.6212 0.2937 0.2937 0.6623 0.1555 0.5757 0.5757 0.4502 0.4331 0.4331 0.0713 0.1866 0.1866 0.0333 0.0235 0.0235 0.0137 0.2022 0.2022 0.2547 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78188.37424784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61039564 PAW double counting = 82506.52213284 -82109.94089514 entropy T*S EENTRO = 0.05533563 eigenvalues EBANDS = -5193.52355763 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63725319 eV energy without entropy = -845.69258882 energy(sigma->0) = -845.65569840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.4044190E-03 (-0.1637386E-04) number of electron 560.0000368 magnetization augmentation part 41.6576184 magnetization Broyden mixing: rms(total) = 0.16354E-01 rms(broyden)= 0.16343E-01 rms(prec ) = 0.18632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0220 10.2110 2.4987 2.4987 2.1022 2.1022 1.6243 1.6243 1.8580 1.8580 1.3921 1.3921 1.6237 0.8497 0.8497 1.1778 0.7923 0.7923 0.4216 0.4216 0.8792 0.8229 0.8229 0.6046 0.6046 0.5963 0.5963 0.5989 0.2947 0.2947 0.3681 0.3681 0.4366 0.4366 0.3250 0.0977 0.0738 0.0738 0.1922 0.1922 0.0875 0.0875 0.0186 0.0012 0.0058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78187.99273644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61155165 PAW double counting = 82507.39837676 -82110.81700450 entropy T*S EENTRO = 0.05332554 eigenvalues EBANDS = -5193.90475393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63765761 eV energy without entropy = -845.69098315 energy(sigma->0) = -845.65543279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) :-0.1615720E-03 (-0.1119546E-04) number of electron 560.0000368 magnetization augmentation part 41.6573015 magnetization Broyden mixing: rms(total) = 0.12580E-01 rms(broyden)= 0.12577E-01 rms(prec ) = 0.14595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 7.8920 2.8149 2.4789 2.2498 2.2498 2.1061 1.7840 1.6269 1.2585 1.2585 1.0991 1.0991 1.1700 1.1700 0.6334 0.6334 0.3400 0.3400 0.6680 0.6680 0.7144 0.7144 0.2189 0.5470 0.5470 0.2972 0.2972 0.4500 0.3312 0.3312 0.3343 0.2577 0.1601 0.1601 0.0603 0.0603 0.0182 0.1094 0.0485 0.0485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78188.38812558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61785082 PAW double counting = 82506.29171825 -82109.71215601 entropy T*S EENTRO = 0.05204271 eigenvalues EBANDS = -5193.51273269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63781918 eV energy without entropy = -845.68986189 energy(sigma->0) = -845.65516675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 81) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.5306380E-03 (-0.1157951E-03) number of electron 560.0000368 magnetization augmentation part 41.6572055 magnetization Broyden mixing: rms(total) = 0.27264E-01 rms(broyden)= 0.27248E-01 rms(prec ) = 0.30293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0105 9.1869 2.9108 2.4690 2.2727 2.2727 2.1032 1.8268 1.8268 1.1988 1.1988 1.2365 1.2365 1.0799 1.0799 0.8065 0.8065 0.7247 0.7247 0.3737 0.3737 0.6298 0.4183 0.4183 0.2029 0.2177 0.2177 0.5591 0.4772 0.4772 0.3662 0.3662 0.3315 0.3237 0.1790 0.1790 0.0575 0.0575 0.0182 0.0955 0.0636 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78187.51863366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59626597 PAW double counting = 82513.53989001 -82116.95847956 entropy T*S EENTRO = 0.05695016 eigenvalues EBANDS = -5194.36686477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63728854 eV energy without entropy = -845.69423870 energy(sigma->0) = -845.65627193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 82) --------------------------------------- eigenvalue-minimisations : 4569 total energy-change (2. order) :-0.1130376E-02 (-0.2583280E-02) number of electron 560.0000368 magnetization augmentation part 41.6577677 magnetization Broyden mixing: rms(total) = 0.59499E-01 rms(broyden)= 0.59057E-01 rms(prec ) = 0.69731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 9.4427 2.5274 2.5274 2.4012 2.4012 1.9811 1.9811 1.8089 1.2539 1.2539 1.0815 1.0815 0.8213 0.8213 0.9365 0.9365 0.3244 0.3244 0.4454 0.4454 0.7325 0.7325 0.3155 0.3155 0.6344 0.5555 0.4765 0.4765 0.3763 0.3763 0.3441 0.3441 0.1075 0.1075 0.1739 0.1739 0.0457 0.0934 0.0934 0.0005 0.0133 0.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78190.53248112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59557219 PAW double counting = 82507.95985050 -82111.37813191 entropy T*S EENTRO = 0.07257095 eigenvalues EBANDS = -5191.36938284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63841892 eV energy without entropy = -845.71098987 energy(sigma->0) = -845.66260924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 83) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.5137986E-03 (-0.2083872E-03) number of electron 560.0000367 magnetization augmentation part 41.6583679 magnetization Broyden mixing: rms(total) = 0.75783E-01 rms(broyden)= 0.75714E-01 rms(prec ) = 0.88888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 9.2672 2.5973 2.5973 2.3852 2.3852 2.0499 1.8101 1.8101 1.2524 1.2524 0.8545 0.8545 0.9654 0.9654 1.0115 1.0115 0.5942 0.5942 0.4959 0.4959 0.7343 0.7343 0.6337 0.2038 0.2038 0.5532 0.4776 0.4776 0.3136 0.3136 0.3777 0.3777 0.3620 0.2738 0.0758 0.0758 0.0516 0.0178 0.1422 0.1422 0.0939 0.0939 0.0493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78191.20980293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59871746 PAW double counting = 82507.90650402 -82111.32589373 entropy T*S EENTRO = 0.07631080 eigenvalues EBANDS = -5190.69835164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63893272 eV energy without entropy = -845.71524352 energy(sigma->0) = -845.66436965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 84) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) : 0.1063020E-02 (-0.2870239E-04) number of electron 560.0000367 magnetization augmentation part 41.6581483 magnetization Broyden mixing: rms(total) = 0.77761E-01 rms(broyden)= 0.77756E-01 rms(prec ) = 0.91118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 8.3155 2.6129 2.6129 2.3689 2.3689 2.0502 1.8392 1.7953 1.2747 1.2747 0.7069 0.7069 0.8641 0.8641 0.9262 0.9262 0.9996 0.9996 0.5029 0.5029 0.7793 0.6892 0.6892 0.2620 0.5629 0.4825 0.4825 0.3159 0.3159 0.3807 0.3807 0.1233 0.1354 0.1354 0.3555 0.2864 0.0545 0.0545 0.0162 0.1511 0.1511 0.0805 0.0805 0.0482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78191.26121432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59921746 PAW double counting = 82507.82105222 -82111.24036980 entropy T*S EENTRO = 0.07650737 eigenvalues EBANDS = -5190.64664593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63786970 eV energy without entropy = -845.71437707 energy(sigma->0) = -845.66337215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 85) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.9670056E-03 (-0.1528160E-06) number of electron 560.0000367 magnetization augmentation part 41.6582515 magnetization Broyden mixing: rms(total) = 0.73271E-01 rms(broyden)= 0.73271E-01 rms(prec ) = 0.85986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8799 4.4983 2.5202 2.5202 2.4732 2.3532 2.0296 1.5908 1.5908 1.5922 1.3887 0.8714 0.8714 1.0251 1.0251 0.9384 0.9384 0.6743 0.6743 0.3683 0.6298 0.4068 0.4068 0.4999 0.4436 0.4053 0.4053 0.1917 0.1917 0.1140 0.1016 0.1016 0.3414 0.2634 0.2149 0.2149 0.0268 0.0026 0.1356 0.0772 0.0772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78191.07952703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59854186 PAW double counting = 82508.18884455 -82111.60784059 entropy T*S EENTRO = 0.07556683 eigenvalues EBANDS = -5190.82607162 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63690269 eV energy without entropy = -845.71246953 energy(sigma->0) = -845.66209164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 86) --------------------------------------- eigenvalue-minimisations : 4749 total energy-change (2. order) :-0.8403420E-02 (-0.1315069E-03) number of electron 560.0000367 magnetization augmentation part 41.6571062 magnetization Broyden mixing: rms(total) = 0.11235E+00 rms(broyden)= 0.11229E+00 rms(prec ) = 0.12995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8621 3.0657 1.7689 1.7689 2.4998 2.4998 2.4675 2.3239 2.0529 1.6458 1.5701 1.5701 1.2582 0.9029 0.9029 0.8812 0.8812 0.3627 0.5610 0.5610 0.7351 0.5990 0.5990 0.5562 0.3472 0.3472 0.4527 0.1138 0.1169 0.1169 0.1840 0.1840 0.3425 0.2859 0.2499 0.1860 0.1860 0.0704 0.0804 0.0046 0.0165 0.0266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78192.68359913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60425042 PAW double counting = 82502.21936241 -82105.63711332 entropy T*S EENTRO = 0.07945762 eigenvalues EBANDS = -5189.24124742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64530611 eV energy without entropy = -845.72476373 energy(sigma->0) = -845.67179199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 87) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.7897867E-02 (-0.3324412E-04) number of electron 560.0000367 magnetization augmentation part 41.6576488 magnetization Broyden mixing: rms(total) = 0.84670E-01 rms(broyden)= 0.84642E-01 rms(prec ) = 0.98142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8476 2.8513 2.4637 2.3946 2.3946 2.3234 1.6589 1.6589 2.0499 1.6365 1.3420 1.3037 1.3037 1.1453 1.0148 1.0148 0.5240 0.8344 0.7245 0.6061 0.6061 0.6107 0.6107 0.5353 0.5353 0.2884 0.2884 0.1221 0.3549 0.3549 0.3893 0.2668 0.2668 0.2915 0.2915 0.1780 0.0627 0.0931 0.0301 0.0491 0.0491 0.0386 0.0386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78191.42521093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60075151 PAW double counting = 82503.63760079 -82107.05328187 entropy T*S EENTRO = 0.07305034 eigenvalues EBANDS = -5190.48390138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63740825 eV energy without entropy = -845.71045858 energy(sigma->0) = -845.66175836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 88) --------------------------------------- eigenvalue-minimisations : 4371 total energy-change (2. order) : 0.1370136E-02 ( 0.2482506E-04) number of electron 560.0000367 magnetization augmentation part 41.6584926 magnetization Broyden mixing: rms(total) = 0.54283E-01 rms(broyden)= 0.54143E-01 rms(prec ) = 0.62437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8418 2.1505 2.1505 2.4871 2.3842 2.3842 2.3216 1.9932 1.8480 1.4538 1.1552 1.1552 1.2500 1.2500 0.9642 0.9642 1.1488 0.6111 0.6111 0.7984 0.6753 0.6753 0.3275 0.3275 0.6372 0.6372 0.4353 0.4353 0.4850 0.2802 0.2802 0.3194 0.3194 0.3001 0.3001 0.1192 0.1993 0.0933 0.0535 0.0527 0.0527 0.0367 0.0374 0.0374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78190.38280784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59987540 PAW double counting = 82503.56737411 -82106.98312446 entropy T*S EENTRO = 0.06116814 eigenvalues EBANDS = -5191.51210677 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63603811 eV energy without entropy = -845.69720625 energy(sigma->0) = -845.65642749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 89) --------------------------------------- eigenvalue-minimisations : 4209 total energy-change (2. order) : 0.7022617E-04 (-0.1086328E-03) number of electron 560.0000368 magnetization augmentation part 41.6587769 magnetization Broyden mixing: rms(total) = 0.20321E-01 rms(broyden)= 0.19799E-01 rms(prec ) = 0.22712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 4.3025 2.9234 2.4939 2.3425 2.3425 2.3197 1.9878 1.8201 1.5656 1.5656 1.3639 1.1226 1.1226 1.0350 1.0350 1.0743 0.4200 0.8701 0.6116 0.6116 0.6867 0.6867 0.5874 0.5874 0.2289 0.5642 0.4783 0.3083 0.3083 0.3472 0.3472 0.0999 0.0999 0.3070 0.3070 0.2579 0.2579 0.2132 0.0306 0.0197 0.0197 0.0741 0.0741 0.0681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78188.84179958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59755503 PAW double counting = 82502.86167771 -82106.27595664 entropy T*S EENTRO = 0.05406188 eigenvalues EBANDS = -5193.04508959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63596788 eV energy without entropy = -845.69002976 energy(sigma->0) = -845.65398851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 90) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1537673E-02 (-0.9441214E-04) number of electron 560.0000368 magnetization augmentation part 41.6586548 magnetization Broyden mixing: rms(total) = 0.14369E-01 rms(broyden)= 0.14235E-01 rms(prec ) = 0.15859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 4.3158 3.1255 2.4630 2.4224 2.2463 2.0889 2.0889 1.5664 1.5664 1.1387 1.1387 1.2763 1.2763 0.9032 0.7795 0.7795 0.6343 0.6343 0.2409 0.6468 0.6468 0.5236 0.5236 0.4636 0.4636 0.3946 0.3946 0.2288 0.2288 0.2487 0.2487 0.1343 0.2276 0.2276 0.0655 0.0539 0.0539 0.0562 0.0562 0.0829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78188.42199125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59987414 PAW double counting = 82501.80916814 -82105.22277247 entropy T*S EENTRO = 0.05151953 eigenvalues EBANDS = -5193.46688695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63750556 eV energy without entropy = -845.68902508 energy(sigma->0) = -845.65467873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 91) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.9619935E-04 (-0.7327027E-04) number of electron 560.0000368 magnetization augmentation part 41.6584232 magnetization Broyden mixing: rms(total) = 0.98635E-02 rms(broyden)= 0.98145E-02 rms(prec ) = 0.11824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 4.9472 3.1601 2.5584 2.2929 2.2929 2.1011 2.1011 1.5380 1.5380 1.3749 0.9817 0.9817 1.1159 0.6933 0.6933 0.7560 0.7560 0.8584 0.5299 0.5299 0.6497 0.6497 0.6549 0.2553 0.2211 0.2211 0.5324 0.1677 0.3172 0.3172 0.3864 0.3864 0.2850 0.0690 0.1886 0.1886 0.0555 0.0555 0.0658 0.0658 0.0835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78188.07293803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59786147 PAW double counting = 82502.61823319 -82106.03234632 entropy T*S EENTRO = 0.05197256 eigenvalues EBANDS = -5193.81396794 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63760176 eV energy without entropy = -845.68957431 energy(sigma->0) = -845.65492594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 92) --------------------------------------- eigenvalue-minimisations : 4389 total energy-change (2. order) :-0.8418708E-03 (-0.8756242E-04) number of electron 560.0000368 magnetization augmentation part 41.6590298 magnetization Broyden mixing: rms(total) = 0.15686E-01 rms(broyden)= 0.15628E-01 rms(prec ) = 0.18258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9149 4.8936 3.1040 2.5585 2.2895 2.1858 2.1858 2.0683 1.1715 1.1715 1.4314 1.4314 1.4027 1.1563 0.9548 0.9548 0.8262 0.5784 0.5784 0.6129 0.6129 0.6846 0.6846 0.6511 0.2413 0.2413 0.5434 0.3817 0.3817 0.4050 0.4050 0.3010 0.3010 0.1542 0.3065 0.0711 0.0711 0.0401 0.1264 0.1264 0.0669 0.0669 0.0063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78187.17032239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59630735 PAW double counting = 82504.38085451 -82107.79462257 entropy T*S EENTRO = 0.04928893 eigenvalues EBANDS = -5194.71353277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63844363 eV energy without entropy = -845.68773256 energy(sigma->0) = -845.65487327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 93) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.5247708E-04 (-0.2944010E-04) number of electron 560.0000368 magnetization augmentation part 41.6592753 magnetization Broyden mixing: rms(total) = 0.16901E-01 rms(broyden)= 0.16898E-01 rms(prec ) = 0.19593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 4.2579 3.1507 2.5279 2.2829 2.2435 2.0738 2.0738 1.2179 1.2179 1.4395 1.4395 1.3943 1.1216 0.9425 0.9425 0.4149 0.7510 0.7510 0.5231 0.5231 0.6116 0.6116 0.6763 0.6763 0.6564 0.2234 0.2234 0.3540 0.3540 0.3744 0.3744 0.3545 0.3545 0.3571 0.0724 0.0954 0.0954 0.0495 0.0495 0.0788 0.0788 0.1682 0.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78187.09359152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59622154 PAW double counting = 82504.26869636 -82107.68218493 entropy T*S EENTRO = 0.04908004 eigenvalues EBANDS = -5194.79030091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63849611 eV energy without entropy = -845.68757615 energy(sigma->0) = -845.65485612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 94) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) : 0.4008809E-03 (-0.8247149E-05) number of electron 560.0000368 magnetization augmentation part 41.6592273 magnetization Broyden mixing: rms(total) = 0.14093E-01 rms(broyden)= 0.14090E-01 rms(prec ) = 0.16462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9052 4.1778 3.1261 2.5225 2.2613 2.2613 2.0819 2.0819 1.3883 1.3883 1.4601 1.4601 1.4012 0.8498 0.8498 1.0069 1.0069 0.9406 0.9406 0.4761 0.6941 0.6941 0.6341 0.6341 0.5404 0.5404 0.5054 0.5054 0.4236 0.4236 0.3539 0.3539 0.2047 0.2047 0.2866 0.2866 0.2307 0.1012 0.1012 0.0478 0.0519 0.0519 0.1026 0.1026 0.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78187.50481011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59741686 PAW double counting = 82503.32624054 -82106.74006766 entropy T*S EENTRO = 0.05002936 eigenvalues EBANDS = -5194.38048753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63809522 eV energy without entropy = -845.68812459 energy(sigma->0) = -845.65477168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 95) --------------------------------------- eigenvalue-minimisations : 2877 total energy-change (2. order) : 0.7094914E-04 (-0.8365119E-05) number of electron 560.0000368 magnetization augmentation part 41.6589344 magnetization Broyden mixing: rms(total) = 0.12771E-01 rms(broyden)= 0.12770E-01 rms(prec ) = 0.15070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 3.3636 2.1841 2.3988 2.3805 2.1582 1.7922 1.7922 0.9544 0.9544 1.4842 1.2255 1.2255 1.2255 1.2255 1.2027 1.1391 0.5597 0.5597 0.5832 0.5832 0.7420 0.6976 0.6068 0.6068 0.1469 0.4465 0.3815 0.3815 0.2298 0.2298 0.2975 0.2975 0.2015 0.1254 0.1254 0.0299 0.0299 0.0677 0.0677 0.0670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78187.57645294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59879136 PAW double counting = 82502.34544026 -82105.75919701 entropy T*S EENTRO = 0.05034125 eigenvalues EBANDS = -5194.31053051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63802428 eV energy without entropy = -845.68836552 energy(sigma->0) = -845.65480469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 96) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1825649E-03 (-0.1285043E-04) number of electron 560.0000368 magnetization augmentation part 41.6589156 magnetization Broyden mixing: rms(total) = 0.15628E-01 rms(broyden)= 0.15624E-01 rms(prec ) = 0.18389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 3.7377 3.0081 2.4422 2.3446 2.1328 1.7818 1.7818 1.0206 1.0206 1.6013 1.2463 1.2463 1.3609 1.1930 1.1930 0.8123 0.8123 0.9965 0.4232 0.4232 0.7069 0.7069 0.6205 0.6205 0.1676 0.4439 0.4439 0.4512 0.3455 0.3455 0.2523 0.2523 0.1811 0.1811 0.1095 0.1095 0.0334 0.0334 0.0336 0.0827 0.0827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78187.02330537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59993309 PAW double counting = 82499.84783873 -82103.25889251 entropy T*S EENTRO = 0.05032523 eigenvalues EBANDS = -5194.86768931 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63820684 eV energy without entropy = -845.68853207 energy(sigma->0) = -845.65498192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 97) --------------------------------------- eigenvalue-minimisations : 2877 total energy-change (2. order) : 0.8929085E-04 (-0.4919213E-05) number of electron 560.0000368 magnetization augmentation part 41.6585501 magnetization Broyden mixing: rms(total) = 0.15649E-01 rms(broyden)= 0.15648E-01 rms(prec ) = 0.18451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8826 3.6728 2.8643 2.4331 2.3235 2.0677 1.7475 1.7475 1.5948 0.9462 0.9462 1.3746 0.9856 0.9856 1.1731 1.1731 1.2168 1.2168 1.0285 0.3436 0.3436 0.2099 0.6533 0.6533 0.5062 0.5062 0.6554 0.6554 0.1610 0.4374 0.4374 0.4557 0.3132 0.3132 0.3096 0.0988 0.0988 0.1371 0.1371 0.0656 0.0287 0.0287 0.0219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78186.99567604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60159009 PAW double counting = 82497.89360374 -82101.30447062 entropy T*S EENTRO = 0.05059478 eigenvalues EBANDS = -5194.89734281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63811755 eV energy without entropy = -845.68871233 energy(sigma->0) = -845.65498248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 98) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.4680004E-03 (-0.4559689E-05) number of electron 560.0000368 magnetization augmentation part 41.6584059 magnetization Broyden mixing: rms(total) = 0.17147E-01 rms(broyden)= 0.17145E-01 rms(prec ) = 0.20059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 3.6615 3.6745 2.3616 2.3616 2.0417 2.0417 1.6217 1.6217 1.6019 1.6019 0.8833 0.8833 1.3704 1.2394 1.2394 1.1083 1.1083 1.0538 0.7135 0.7135 0.7162 0.7162 0.2599 0.3256 0.3256 0.5439 0.5439 0.4394 0.4394 0.5010 0.5010 0.3705 0.3705 0.1304 0.2118 0.1098 0.1098 0.0248 0.0248 0.1203 0.1203 0.0716 0.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78186.87181034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60287132 PAW double counting = 82499.84281009 -82103.25451916 entropy T*S EENTRO = 0.04910897 eigenvalues EBANDS = -5195.02062974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63858555 eV energy without entropy = -845.68769452 energy(sigma->0) = -845.65495521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 99) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.4224753E-03 (-0.2142688E-04) number of electron 560.0000368 magnetization augmentation part 41.6583706 magnetization Broyden mixing: rms(total) = 0.13137E-01 rms(broyden)= 0.13128E-01 rms(prec ) = 0.15423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9099 3.2233 3.0322 2.3673 2.3673 2.0378 2.0378 1.7874 1.7874 1.4861 1.4861 1.5854 0.8962 0.8962 0.5623 1.1061 1.1061 1.2079 1.2079 1.0535 0.7145 0.7145 0.2949 0.2949 0.6831 0.6513 0.6513 0.5691 0.5691 0.1579 0.4572 0.4572 0.5394 0.4656 0.3312 0.3312 0.2110 0.2110 0.1149 0.1149 0.0267 0.0267 0.0661 0.0661 0.0790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78187.74149808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60398521 PAW double counting = 82502.39700270 -82105.81019813 entropy T*S EENTRO = 0.04985188 eigenvalues EBANDS = -5194.15088996 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63816307 eV energy without entropy = -845.68801495 energy(sigma->0) = -845.65478037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 100) --------------------------------------- eigenvalue-minimisations : 2814 total energy-change (2. order) :-0.4369791E-03 (-0.3306931E-05) number of electron 560.0000368 magnetization augmentation part 41.6583020 magnetization Broyden mixing: rms(total) = 0.14053E-01 rms(broyden)= 0.14053E-01 rms(prec ) = 0.16322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 2.5204 2.3959 1.7642 1.7642 2.1078 1.4645 1.4645 1.9066 1.7734 1.7734 1.4009 1.4009 1.2026 1.2026 1.1493 1.0866 1.0866 0.8345 0.7537 0.7537 0.5142 0.5142 0.6412 0.5448 0.5448 0.1882 0.4068 0.3662 0.3662 0.1338 0.2557 0.2557 0.1433 0.1433 0.1981 0.1981 0.0145 0.0145 0.0575 0.0575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78187.84752415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60265813 PAW double counting = 82507.87367310 -82111.28746029 entropy T*S EENTRO = 0.04845832 eigenvalues EBANDS = -5194.04198848 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63860005 eV energy without entropy = -845.68705838 energy(sigma->0) = -845.65475283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 101) --------------------------------------- eigenvalue-minimisations : 5019 total energy-change (2. order) :-0.5019382E-02 (-0.1019384E-02) number of electron 560.0000367 magnetization augmentation part 41.6576153 magnetization Broyden mixing: rms(total) = 0.99411E-02 rms(broyden)= 0.96199E-02 rms(prec ) = 0.10916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8783 1.6435 1.6435 2.5591 2.3421 2.3421 2.1879 1.7584 1.5151 1.5151 1.5375 1.4502 1.3483 1.3483 1.0632 1.0632 1.1358 0.7755 0.7755 0.9387 0.8499 0.5802 0.5802 0.4877 0.4877 0.6209 0.5259 0.5259 0.1893 0.3980 0.3980 0.1329 0.1372 0.1372 0.0291 0.0278 0.0278 0.1049 0.1049 0.2705 0.2705 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78181.70080886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58667435 PAW double counting = 82520.48856727 -82123.89661860 entropy T*S EENTRO = 0.03076712 eigenvalues EBANDS = -5200.16578403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64361944 eV energy without entropy = -845.67438655 energy(sigma->0) = -845.65387514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 102) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1344293E-02 (-0.7475904E-03) number of electron 560.0000367 magnetization augmentation part 41.6593806 magnetization Broyden mixing: rms(total) = 0.15182E-01 rms(broyden)= 0.15163E-01 rms(prec ) = 0.16690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8690 2.5636 2.3354 2.2521 2.2521 1.5298 1.5298 1.6125 1.6125 1.7508 1.5249 1.5249 1.4351 1.4351 1.1020 1.1020 0.9714 0.9714 0.8830 0.6561 0.6561 0.7069 0.7069 0.2143 0.4892 0.4892 0.5343 0.5343 0.5968 0.4398 0.4398 0.1222 0.2020 0.2020 0.1068 0.1068 0.0245 0.0281 0.0281 0.1131 0.2184 0.2184 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78181.08410858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58081710 PAW double counting = 82522.02806421 -82125.43455175 entropy T*S EENTRO = 0.02948548 eigenvalues EBANDS = -5200.77825348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64496373 eV energy without entropy = -845.67444921 energy(sigma->0) = -845.65479222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 103) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) :-0.2557139E-03 (-0.3395149E-04) number of electron 560.0000367 magnetization augmentation part 41.6592344 magnetization Broyden mixing: rms(total) = 0.16331E-01 rms(broyden)= 0.16329E-01 rms(prec ) = 0.17873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8678 1.5719 1.5719 2.5196 2.5196 2.3541 2.1761 1.7562 1.7562 1.7436 1.6236 1.6236 1.3986 1.3986 0.8862 0.8862 0.9241 0.9241 0.8925 0.8925 0.6762 0.6762 0.6137 0.6137 0.6750 0.6750 0.2277 0.4160 0.4160 0.4647 0.4647 0.1672 0.1672 0.2209 0.2209 0.0457 0.0457 0.0756 0.0756 0.0012 0.2538 0.2538 0.2421 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78180.90529420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58060827 PAW double counting = 82522.94901747 -82126.35564243 entropy T*S EENTRO = 0.02902502 eigenvalues EBANDS = -5200.95651687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64521944 eV energy without entropy = -845.67424446 energy(sigma->0) = -845.65489445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 104) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) :-0.2855530E-04 (-0.3970955E-05) number of electron 560.0000367 magnetization augmentation part 41.6593469 magnetization Broyden mixing: rms(total) = 0.16801E-01 rms(broyden)= 0.16801E-01 rms(prec ) = 0.18347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8711 1.7181 1.7181 2.6227 2.3863 2.2321 2.2321 1.5388 1.5388 1.6584 1.6584 1.7938 1.6133 1.6133 0.9661 0.9661 0.9546 0.9546 0.6026 0.6026 0.8782 0.8782 0.7478 0.7478 0.2063 0.5098 0.5098 0.5111 0.5111 0.5783 0.0982 0.4705 0.1847 0.1847 0.3768 0.3768 0.0206 0.0206 0.0090 0.1241 0.1241 0.1997 0.1997 0.1838 0.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78180.91201658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58024921 PAW double counting = 82523.51834633 -82126.92453640 entropy T*S EENTRO = 0.02901008 eigenvalues EBANDS = -5200.94988395 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64524800 eV energy without entropy = -845.67425808 energy(sigma->0) = -845.65491802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 105) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.4369190E-03 (-0.6940463E-05) number of electron 560.0000368 magnetization augmentation part 41.6594920 magnetization Broyden mixing: rms(total) = 0.16839E-01 rms(broyden)= 0.16837E-01 rms(prec ) = 0.18373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8886 3.5308 2.5822 1.6495 1.6495 2.1538 1.8960 1.8960 1.5173 1.5173 1.6487 1.6487 1.4024 1.1671 1.1671 0.8554 0.8554 0.6967 0.6967 0.7817 0.7817 0.7783 0.3102 0.3102 0.5582 0.4643 0.4643 0.3787 0.3787 0.1255 0.1255 0.0587 0.0299 0.0299 0.0006 0.2304 0.2304 0.1830 0.1830 0.3058 0.3058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78181.67453302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58303334 PAW double counting = 82522.83648020 -82126.24310700 entropy T*S EENTRO = 0.03042050 eigenvalues EBANDS = -5200.19068840 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64481108 eV energy without entropy = -845.67523158 energy(sigma->0) = -845.65495125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 106) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.3131257E-03 (-0.1764632E-04) number of electron 560.0000368 magnetization augmentation part 41.6592429 magnetization Broyden mixing: rms(total) = 0.16616E-01 rms(broyden)= 0.16614E-01 rms(prec ) = 0.18107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8946 3.3693 2.6094 1.6047 1.6047 1.7670 1.7670 2.1489 1.9323 1.9323 1.5360 1.5360 1.5505 1.3310 0.9118 0.9118 1.0334 0.7980 0.7980 0.8097 0.8097 0.6621 0.6621 0.2112 0.2112 0.1678 0.5350 0.5350 0.4110 0.4110 0.3455 0.3455 0.3550 0.0244 0.0321 0.0321 0.0003 0.2083 0.2083 0.1715 0.1715 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.16637420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58444634 PAW double counting = 82523.54280003 -82126.94971031 entropy T*S EENTRO = 0.03151511 eigenvalues EBANDS = -5199.70075822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64449795 eV energy without entropy = -845.67601306 energy(sigma->0) = -845.65500299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 107) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2016983E-05 (-0.9804977E-05) number of electron 560.0000368 magnetization augmentation part 41.6592429 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46181.29641232 -Hartree energ DENC = -78182.17733064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58453000 PAW double counting = 82523.52699424 -82126.93393134 entropy T*S EENTRO = 0.03153750 eigenvalues EBANDS = -5199.68988305 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64449997 eV energy without entropy = -845.67603747 energy(sigma->0) = -845.65501247 -------------------------------------------------------------------------------------------------------- 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 -90.1687 2 -90.2394 3 -90.0073 4 -90.0420 5 -89.8983 6 -90.2383 7 -90.1159 8 -90.0812 9 -90.1921 10 -89.3559 11 -90.0213 12 -90.2191 13 -90.2282 14 -89.9233 15 -90.3090 16 -90.2197 17 -90.8956 18 -90.0543 19 -90.1878 20 -90.2098 21 -90.1926 22 -90.1119 23 -90.1256 24 -90.4818 25 -90.0373 26 -90.3571 27 -90.2088 28 -91.0169 29 -90.5871 30 -90.3529 31 -90.2783 32 -75.5662 33 -76.1246 34 -76.1309 35 -75.8101 36 -76.5717 37 -75.9612 38 -76.1282 39 -75.4521 40 -76.1158 41 -76.0679 42 -76.1210 43 -75.5640 44 -76.0953 45 -76.1188 46 -76.1046 47 -76.4425 48 -75.5902 49 -75.8742 50 -76.0895 51 -75.6707 52 -76.5518 53 -76.0749 54 -76.1399 55 -75.9671 56 -76.1075 57 -76.0616 58 -76.1057 59 -76.0996 60 -76.0413 61 -76.0114 62 -76.2431 63 -75.5900 64 -76.3047 65 -76.1181 66 -76.6462 67 -76.6175 68 -76.2577 69 -76.0972 70 -76.3101 71 -76.1283 72 -76.1332 73 -76.1071 74 -76.3169 75 -76.1655 76 -76.4666 77 -76.1937 78 -76.1160 79 -75.6153 80 -75.9429 81 -76.0849 82 -76.3334 83 -76.6107 84 -76.0731 85 -76.1363 86 -76.6738 87 -76.1121 88 -76.3145 89 -76.0946 90 -76.2298 91 -76.0891 92 -76.0818 93 -76.1064 94 -75.4344 95 -76.3763 96 -76.0705 97 -76.0670 98 -76.0184 99 -75.2941 100 -76.1863 101 -75.2372 102 -39.0550 103 -40.7986 104 -39.0905 105 -40.7685 106 -39.0613 107 -40.8373 108 -39.0935 109 -40.8305 110 -40.1198 111 -40.1034 112 -40.3273 113 -39.8607 114 -39.4120 115 -40.8922 116 -40.5054 117 -38.7507 E-fermi : -1.9302 XC(G=0): -6.1438 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1499 2.00000 2 -21.7694 2.00000 3 -21.5922 2.00000 4 -21.5482 2.00000 5 -21.5158 2.00000 6 -21.4603 2.00000 7 -21.4251 2.00000 8 -21.4237 2.00000 9 -21.3932 2.00000 10 -21.3741 2.00000 11 -21.3606 2.00000 12 -21.2978 2.00000 13 -21.2156 2.00000 14 -21.1910 2.00000 15 -20.9908 2.00000 16 -20.9443 2.00000 17 -20.9094 2.00000 18 -20.9017 2.00000 19 -20.8908 2.00000 20 -20.8769 2.00000 21 -20.8629 2.00000 22 -20.8194 2.00000 23 -20.7326 2.00000 24 -20.6792 2.00000 25 -20.5279 2.00000 26 -20.4823 2.00000 27 -20.4323 2.00000 28 -20.4239 2.00000 29 -20.4019 2.00000 30 -20.3947 2.00000 31 -20.3103 2.00000 32 -20.2784 2.00000 33 -20.2331 2.00000 34 -20.2256 2.00000 35 -20.1869 2.00000 36 -20.1844 2.00000 37 -20.1136 2.00000 38 -20.0571 2.00000 39 -20.0450 2.00000 40 -20.0274 2.00000 41 -19.9593 2.00000 42 -19.9160 2.00000 43 -19.8978 2.00000 44 -19.8777 2.00000 45 -19.8519 2.00000 46 -19.8271 2.00000 47 -19.8175 2.00000 48 -19.8148 2.00000 49 -19.8035 2.00000 50 -19.7981 2.00000 51 -19.7912 2.00000 52 -19.7692 2.00000 53 -19.7665 2.00000 54 -19.7594 2.00000 55 -19.7511 2.00000 56 -19.7440 2.00000 57 -19.7252 2.00000 58 -19.7194 2.00000 59 -19.7115 2.00000 60 -19.7052 2.00000 61 -19.6909 2.00000 62 -19.6859 2.00000 63 -19.6647 2.00000 64 -19.6500 2.00000 65 -19.5899 2.00000 66 -19.5755 2.00000 67 -19.4784 2.00000 68 -19.4056 2.00000 69 -19.3178 2.00000 70 -19.0631 2.00000 71 -11.5908 2.00000 72 -11.1275 2.00000 73 -10.9837 2.00000 74 -10.8773 2.00000 75 -10.8085 2.00000 76 -10.7957 2.00000 77 -10.7611 2.00000 78 -10.7311 2.00000 79 -10.6268 2.00000 80 -10.3843 2.00000 81 -10.3358 2.00000 82 -10.0841 2.00000 83 -10.0634 2.00000 84 -9.8776 2.00000 85 -9.8351 2.00000 86 -9.7884 2.00000 87 -9.7585 2.00000 88 -9.7410 2.00000 89 -9.6780 2.00000 90 -9.5983 2.00000 91 -9.4747 2.00000 92 -9.2196 2.00000 93 -9.0159 2.00000 94 -8.9776 2.00000 95 -8.9085 2.00000 96 -8.8463 2.00000 97 -8.7803 2.00000 98 -8.7290 2.00000 99 -8.6487 2.00000 100 -8.6236 2.00000 101 -8.5703 2.00000 102 -8.5005 2.00000 103 -8.4561 2.00000 104 -8.2591 2.00000 105 -8.2067 2.00000 106 -8.1636 2.00000 107 -8.1366 2.00000 108 -8.1145 2.00000 109 -8.0993 2.00000 110 -8.0544 2.00000 111 -8.0226 2.00000 112 -7.9932 2.00000 113 -7.9453 2.00000 114 -7.9362 2.00000 115 -7.9301 2.00000 116 -7.9125 2.00000 117 -7.8573 2.00000 118 -7.8206 2.00000 119 -7.8160 2.00000 120 -7.7676 2.00000 121 -7.7243 2.00000 122 -7.6760 2.00000 123 -7.6561 2.00000 124 -7.6348 2.00000 125 -7.6087 2.00000 126 -7.5930 2.00000 127 -7.5720 2.00000 128 -7.5183 2.00000 129 -7.4770 2.00000 130 -7.4525 2.00000 131 -7.4411 2.00000 132 -7.4315 2.00000 133 -7.3894 2.00000 134 -7.3096 2.00000 135 -7.2394 2.00000 136 -7.1731 2.00000 137 -7.0402 2.00000 138 -6.9380 2.00000 139 -6.7716 2.00000 140 -6.7413 2.00000 141 -6.6556 2.00000 142 -6.2644 2.00000 143 -6.0243 2.00000 144 -5.8509 2.00000 145 -5.7723 2.00000 146 -5.7546 2.00000 147 -5.5961 2.00000 148 -5.5814 2.00000 149 -5.5101 2.00000 150 -5.4998 2.00000 151 -5.4832 2.00000 152 -5.4431 2.00000 153 -5.4127 2.00000 154 -5.4072 2.00000 155 -5.3757 2.00000 156 -5.3518 2.00000 157 -5.3270 2.00000 158 -5.2699 2.00000 159 -5.2509 2.00000 160 -5.2470 2.00000 161 -5.2325 2.00000 162 -5.1867 2.00000 163 -5.1537 2.00000 164 -5.1463 2.00000 165 -5.1029 2.00000 166 -5.0886 2.00000 167 -5.0424 2.00000 168 -5.0119 2.00000 169 -4.9988 2.00000 170 -4.9775 2.00000 171 -4.9617 2.00000 172 -4.9292 2.00000 173 -4.9111 2.00000 174 -4.8657 2.00000 175 -4.8368 2.00000 176 -4.8100 2.00000 177 -4.7986 2.00000 178 -4.7795 2.00000 179 -4.7493 2.00000 180 -4.7114 2.00000 181 -4.6969 2.00000 182 -4.6850 2.00000 183 -4.6609 2.00000 184 -4.6485 2.00000 185 -4.6368 2.00000 186 -4.6098 2.00000 187 -4.6003 2.00000 188 -4.5779 2.00000 189 -4.5412 2.00000 190 -4.5286 2.00000 191 -4.5211 2.00000 192 -4.4818 2.00000 193 -4.4584 2.00000 194 -4.4358 2.00000 195 -4.4221 2.00000 196 -4.3974 2.00000 197 -4.3709 2.00000 198 -4.3627 2.00000 199 -4.3051 2.00000 200 -4.2892 2.00000 201 -4.2757 2.00000 202 -4.2391 2.00000 203 -4.2305 2.00000 204 -4.2221 2.00000 205 -4.1979 2.00000 206 -4.1876 2.00000 207 -4.1517 2.00000 208 -4.1195 2.00000 209 -4.0725 2.00000 210 -4.0561 2.00000 211 -4.0514 2.00000 212 -3.9953 2.00000 213 -3.9715 2.00000 214 -3.9539 2.00000 215 -3.9220 2.00000 216 -3.8973 2.00000 217 -3.8850 2.00000 218 -3.8814 2.00000 219 -3.8122 2.00000 220 -3.7963 2.00000 221 -3.7591 2.00000 222 -3.7388 2.00000 223 -3.7080 2.00000 224 -3.6893 2.00000 225 -3.6735 2.00000 226 -3.6636 2.00000 227 -3.6483 2.00000 228 -3.6416 2.00000 229 -3.5964 2.00000 230 -3.5667 2.00000 231 -3.5368 2.00000 232 -3.5219 2.00000 233 -3.5018 2.00000 234 -3.4962 2.00000 235 -3.4915 2.00000 236 -3.4777 2.00000 237 -3.4581 2.00000 238 -3.4290 2.00000 239 -3.4019 2.00000 240 -3.3828 2.00000 241 -3.3680 2.00000 242 -3.3392 2.00000 243 -3.2836 2.00000 244 -3.2670 2.00000 245 -3.2580 2.00000 246 -3.2465 2.00000 247 -3.2283 2.00000 248 -3.1964 2.00000 249 -3.1925 2.00000 250 -3.1311 2.00000 251 -3.0988 2.00000 252 -3.0874 2.00000 253 -3.0771 2.00000 254 -3.0737 2.00000 255 -3.0673 2.00000 256 -3.0515 2.00000 257 -3.0119 2.00000 258 -3.0018 2.00000 259 -2.9652 2.00000 260 -2.9465 2.00000 261 -2.9268 2.00000 262 -2.9145 2.00000 263 -2.8975 2.00000 264 -2.8821 2.00000 265 -2.8382 2.00000 266 -2.7820 2.00000 267 -2.7713 2.00000 268 -2.7519 2.00000 269 -2.7409 2.00000 270 -2.6914 2.00000 271 -2.6719 2.00000 272 -2.6198 2.00001 273 -2.5958 2.00003 274 -2.5725 2.00005 275 -2.5579 2.00008 276 -2.5098 2.00033 277 -2.3925 2.00517 278 -2.3007 2.02501 279 -2.0969 1.99627 280 -2.0826 1.95913 281 2.7413 -0.00000 282 3.0309 -0.00000 283 3.6462 0.00000 284 4.0331 0.00000 285 4.2911 0.00000 286 4.3091 0.00000 287 4.4379 0.00000 288 4.5641 0.00000 289 4.7186 0.00000 290 4.8607 0.00000 291 5.0084 0.00000 292 5.0246 0.00000 293 5.1154 0.00000 294 5.1858 0.00000 295 5.2241 0.00000 296 5.2570 0.00000 297 5.3492 0.00000 298 5.4088 0.00000 299 5.4498 0.00000 300 5.5522 0.00000 301 5.6064 0.00000 302 5.7531 0.00000 303 5.7823 0.00000 304 5.8461 0.00000 305 5.9364 0.00000 306 5.9450 0.00000 307 6.0635 0.00000 308 6.1235 0.00000 309 6.1759 0.00000 310 6.1854 0.00000 311 6.2151 0.00000 312 6.2557 0.00000 313 6.3195 0.00000 314 6.3436 0.00000 315 6.3681 0.00000 316 6.3967 0.00000 317 6.4546 0.00000 318 6.4668 0.00000 319 6.4786 0.00000 320 6.5410 0.00000 321 6.5683 0.00000 322 6.5843 0.00000 323 6.6153 0.00000 324 6.6496 0.00000 325 6.7014 0.00000 326 6.7444 0.00000 327 6.7498 0.00000 328 6.7956 0.00000 329 6.8168 0.00000 330 6.8601 0.00000 331 6.8862 0.00000 332 6.9087 0.00000 333 6.9409 0.00000 334 6.9672 0.00000 335 6.9776 0.00000 336 7.0382 0.00000 337 7.0487 0.00000 338 7.0922 0.00000 339 7.1235 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1339 2.00000 2 -21.6846 2.00000 3 -21.6522 2.00000 4 -21.5953 2.00000 5 -21.5489 2.00000 6 -21.5045 2.00000 7 -21.4450 2.00000 8 -21.3724 2.00000 9 -21.3437 2.00000 10 -21.3399 2.00000 11 -21.2962 2.00000 12 -21.2728 2.00000 13 -21.2544 2.00000 14 -21.2234 2.00000 15 -21.1631 2.00000 16 -21.0848 2.00000 17 -20.9956 2.00000 18 -20.8925 2.00000 19 -20.8625 2.00000 20 -20.8543 2.00000 21 -20.7941 2.00000 22 -20.6924 2.00000 23 -20.6449 2.00000 24 -20.5869 2.00000 25 -20.5695 2.00000 26 -20.5106 2.00000 27 -20.4719 2.00000 28 -20.4189 2.00000 29 -20.4069 2.00000 30 -20.3040 2.00000 31 -20.2787 2.00000 32 -20.2704 2.00000 33 -20.2655 2.00000 34 -20.2403 2.00000 35 -20.1806 2.00000 36 -20.1339 2.00000 37 -20.0919 2.00000 38 -20.0714 2.00000 39 -20.0105 2.00000 40 -20.0093 2.00000 41 -19.9582 2.00000 42 -19.9437 2.00000 43 -19.9092 2.00000 44 -19.8782 2.00000 45 -19.8621 2.00000 46 -19.8339 2.00000 47 -19.8180 2.00000 48 -19.8147 2.00000 49 -19.8077 2.00000 50 -19.7945 2.00000 51 -19.7883 2.00000 52 -19.7841 2.00000 53 -19.7802 2.00000 54 -19.7680 2.00000 55 -19.7620 2.00000 56 -19.7522 2.00000 57 -19.7451 2.00000 58 -19.7438 2.00000 59 -19.7304 2.00000 60 -19.7137 2.00000 61 -19.7010 2.00000 62 -19.6775 2.00000 63 -19.6627 2.00000 64 -19.6569 2.00000 65 -19.5888 2.00000 66 -19.5680 2.00000 67 -19.4849 2.00000 68 -19.4053 2.00000 69 -19.3184 2.00000 70 -19.0653 2.00000 71 -11.3632 2.00000 72 -11.2589 2.00000 73 -11.0177 2.00000 74 -10.9150 2.00000 75 -10.8487 2.00000 76 -10.7445 2.00000 77 -10.6373 2.00000 78 -10.6037 2.00000 79 -10.4976 2.00000 80 -10.4670 2.00000 81 -10.4326 2.00000 82 -10.3475 2.00000 83 -10.2677 2.00000 84 -10.1679 2.00000 85 -9.8790 2.00000 86 -9.8609 2.00000 87 -9.7556 2.00000 88 -9.5929 2.00000 89 -9.2714 2.00000 90 -9.2560 2.00000 91 -9.2477 2.00000 92 -9.0912 2.00000 93 -9.0437 2.00000 94 -9.0336 2.00000 95 -9.0066 2.00000 96 -8.9861 2.00000 97 -8.9059 2.00000 98 -8.8449 2.00000 99 -8.8161 2.00000 100 -8.6845 2.00000 101 -8.5586 2.00000 102 -8.4620 2.00000 103 -8.3895 2.00000 104 -8.3321 2.00000 105 -8.2663 2.00000 106 -8.1508 2.00000 107 -8.1353 2.00000 108 -8.1169 2.00000 109 -8.1117 2.00000 110 -8.0441 2.00000 111 -7.9896 2.00000 112 -7.9721 2.00000 113 -7.9544 2.00000 114 -7.9366 2.00000 115 -7.9077 2.00000 116 -7.8667 2.00000 117 -7.8386 2.00000 118 -7.8203 2.00000 119 -7.7696 2.00000 120 -7.7243 2.00000 121 -7.6924 2.00000 122 -7.6785 2.00000 123 -7.6607 2.00000 124 -7.6139 2.00000 125 -7.5836 2.00000 126 -7.5652 2.00000 127 -7.5584 2.00000 128 -7.5121 2.00000 129 -7.5024 2.00000 130 -7.4762 2.00000 131 -7.4524 2.00000 132 -7.4350 2.00000 133 -7.4007 2.00000 134 -7.3660 2.00000 135 -7.3107 2.00000 136 -7.2192 2.00000 137 -7.0369 2.00000 138 -6.9312 2.00000 139 -6.7629 2.00000 140 -6.7167 2.00000 141 -6.6381 2.00000 142 -6.3156 2.00000 143 -5.9700 2.00000 144 -5.8280 2.00000 145 -5.8004 2.00000 146 -5.7737 2.00000 147 -5.6421 2.00000 148 -5.5523 2.00000 149 -5.5477 2.00000 150 -5.5040 2.00000 151 -5.4721 2.00000 152 -5.4406 2.00000 153 -5.4217 2.00000 154 -5.3843 2.00000 155 -5.3265 2.00000 156 -5.3157 2.00000 157 -5.2919 2.00000 158 -5.2644 2.00000 159 -5.2409 2.00000 160 -5.2230 2.00000 161 -5.2058 2.00000 162 -5.1714 2.00000 163 -5.1315 2.00000 164 -5.1131 2.00000 165 -5.1097 2.00000 166 -5.0827 2.00000 167 -5.0715 2.00000 168 -5.0423 2.00000 169 -5.0211 2.00000 170 -5.0039 2.00000 171 -4.9926 2.00000 172 -4.9659 2.00000 173 -4.9406 2.00000 174 -4.9210 2.00000 175 -4.8747 2.00000 176 -4.8653 2.00000 177 -4.8358 2.00000 178 -4.7653 2.00000 179 -4.7521 2.00000 180 -4.7331 2.00000 181 -4.6807 2.00000 182 -4.6746 2.00000 183 -4.6587 2.00000 184 -4.6380 2.00000 185 -4.6360 2.00000 186 -4.6152 2.00000 187 -4.5859 2.00000 188 -4.5634 2.00000 189 -4.5401 2.00000 190 -4.5230 2.00000 191 -4.5079 2.00000 192 -4.4693 2.00000 193 -4.4240 2.00000 194 -4.4167 2.00000 195 -4.3783 2.00000 196 -4.3638 2.00000 197 -4.3468 2.00000 198 -4.3139 2.00000 199 -4.2888 2.00000 200 -4.2728 2.00000 201 -4.2429 2.00000 202 -4.2235 2.00000 203 -4.1946 2.00000 204 -4.1676 2.00000 205 -4.1577 2.00000 206 -4.1211 2.00000 207 -4.1119 2.00000 208 -4.0857 2.00000 209 -4.0815 2.00000 210 -4.0520 2.00000 211 -4.0322 2.00000 212 -3.9989 2.00000 213 -3.9871 2.00000 214 -3.9634 2.00000 215 -3.9172 2.00000 216 -3.9071 2.00000 217 -3.8950 2.00000 218 -3.8895 2.00000 219 -3.8749 2.00000 220 -3.8631 2.00000 221 -3.8398 2.00000 222 -3.8030 2.00000 223 -3.7614 2.00000 224 -3.7335 2.00000 225 -3.7046 2.00000 226 -3.6861 2.00000 227 -3.6698 2.00000 228 -3.6284 2.00000 229 -3.6119 2.00000 230 -3.6034 2.00000 231 -3.5709 2.00000 232 -3.5502 2.00000 233 -3.5289 2.00000 234 -3.5153 2.00000 235 -3.4988 2.00000 236 -3.4874 2.00000 237 -3.4626 2.00000 238 -3.4159 2.00000 239 -3.3949 2.00000 240 -3.3680 2.00000 241 -3.3557 2.00000 242 -3.3474 2.00000 243 -3.2575 2.00000 244 -3.2555 2.00000 245 -3.2339 2.00000 246 -3.1934 2.00000 247 -3.1841 2.00000 248 -3.1635 2.00000 249 -3.1436 2.00000 250 -3.1338 2.00000 251 -3.1291 2.00000 252 -3.1117 2.00000 253 -3.0939 2.00000 254 -3.0675 2.00000 255 -3.0528 2.00000 256 -3.0338 2.00000 257 -3.0073 2.00000 258 -2.9838 2.00000 259 -2.9730 2.00000 260 -2.9295 2.00000 261 -2.9176 2.00000 262 -2.9042 2.00000 263 -2.8877 2.00000 264 -2.8346 2.00000 265 -2.8238 2.00000 266 -2.8011 2.00000 267 -2.7725 2.00000 268 -2.7399 2.00000 269 -2.7242 2.00000 270 -2.7046 2.00000 271 -2.6878 2.00000 272 -2.6568 2.00000 273 -2.6156 2.00001 274 -2.5975 2.00003 275 -2.5736 2.00005 276 -2.5579 2.00008 277 -2.3641 2.00891 278 -2.3100 2.02185 279 -2.1253 2.04476 280 -2.0791 1.94876 281 3.0223 -0.00000 282 3.4586 0.00000 283 3.5264 0.00000 284 3.7498 0.00000 285 4.0577 0.00000 286 4.1862 0.00000 287 4.5101 0.00000 288 4.5762 0.00000 289 4.6365 0.00000 290 4.6832 0.00000 291 4.8281 0.00000 292 4.8831 0.00000 293 5.0407 0.00000 294 5.1152 0.00000 295 5.2079 0.00000 296 5.2418 0.00000 297 5.4284 0.00000 298 5.5165 0.00000 299 5.5537 0.00000 300 5.6652 0.00000 301 5.7350 0.00000 302 5.7589 0.00000 303 5.8064 0.00000 304 5.8836 0.00000 305 5.9614 0.00000 306 5.9892 0.00000 307 6.0578 0.00000 308 6.0748 0.00000 309 6.1022 0.00000 310 6.1655 0.00000 311 6.2482 0.00000 312 6.2840 0.00000 313 6.3162 0.00000 314 6.3945 0.00000 315 6.4279 0.00000 316 6.4607 0.00000 317 6.4886 0.00000 318 6.5223 0.00000 319 6.5500 0.00000 320 6.5632 0.00000 321 6.6319 0.00000 322 6.6505 0.00000 323 6.6883 0.00000 324 6.6982 0.00000 325 6.7432 0.00000 326 6.7751 0.00000 327 6.7871 0.00000 328 6.7979 0.00000 329 6.8354 0.00000 330 6.8482 0.00000 331 6.8820 0.00000 332 6.9007 0.00000 333 6.9304 0.00000 334 6.9642 0.00000 335 6.9780 0.00000 336 6.9914 0.00000 337 7.0210 0.00000 338 7.0560 0.00000 339 7.0709 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1360 2.00000 2 -21.6815 2.00000 3 -21.6520 2.00000 4 -21.5912 2.00000 5 -21.5457 2.00000 6 -21.4986 2.00000 7 -21.4639 2.00000 8 -21.3401 2.00000 9 -21.3275 2.00000 10 -21.3070 2.00000 11 -21.2749 2.00000 12 -21.2691 2.00000 13 -21.2610 2.00000 14 -21.2411 2.00000 15 -21.2125 2.00000 16 -21.1541 2.00000 17 -20.9939 2.00000 18 -20.9530 2.00000 19 -20.8894 2.00000 20 -20.8308 2.00000 21 -20.7361 2.00000 22 -20.6224 2.00000 23 -20.5827 2.00000 24 -20.5661 2.00000 25 -20.5505 2.00000 26 -20.5299 2.00000 27 -20.5181 2.00000 28 -20.4883 2.00000 29 -20.3591 2.00000 30 -20.3158 2.00000 31 -20.3038 2.00000 32 -20.2997 2.00000 33 -20.2897 2.00000 34 -20.2451 2.00000 35 -20.2011 2.00000 36 -20.1335 2.00000 37 -20.0667 2.00000 38 -20.0346 2.00000 39 -20.0329 2.00000 40 -19.9899 2.00000 41 -19.9540 2.00000 42 -19.9301 2.00000 43 -19.8973 2.00000 44 -19.8850 2.00000 45 -19.8620 2.00000 46 -19.8415 2.00000 47 -19.8212 2.00000 48 -19.8188 2.00000 49 -19.8040 2.00000 50 -19.7913 2.00000 51 -19.7849 2.00000 52 -19.7739 2.00000 53 -19.7705 2.00000 54 -19.7540 2.00000 55 -19.7442 2.00000 56 -19.7355 2.00000 57 -19.7278 2.00000 58 -19.7243 2.00000 59 -19.7205 2.00000 60 -19.7157 2.00000 61 -19.7026 2.00000 62 -19.7006 2.00000 63 -19.6821 2.00000 64 -19.6607 2.00000 65 -19.6316 2.00000 66 -19.5644 2.00000 67 -19.4837 2.00000 68 -19.4441 2.00000 69 -19.3105 2.00000 70 -19.0643 2.00000 71 -11.3806 2.00000 72 -11.3214 2.00000 73 -11.0814 2.00000 74 -10.9501 2.00000 75 -10.7850 2.00000 76 -10.5940 2.00000 77 -10.5382 2.00000 78 -10.5154 2.00000 79 -10.4984 2.00000 80 -10.4618 2.00000 81 -10.4485 2.00000 82 -10.3918 2.00000 83 -10.3250 2.00000 84 -10.0823 2.00000 85 -10.0303 2.00000 86 -10.0053 2.00000 87 -9.7345 2.00000 88 -9.5324 2.00000 89 -9.2473 2.00000 90 -9.1881 2.00000 91 -9.1473 2.00000 92 -9.1371 2.00000 93 -9.0971 2.00000 94 -9.0751 2.00000 95 -9.0304 2.00000 96 -8.9894 2.00000 97 -8.8932 2.00000 98 -8.7466 2.00000 99 -8.6496 2.00000 100 -8.5607 2.00000 101 -8.5259 2.00000 102 -8.5125 2.00000 103 -8.4914 2.00000 104 -8.4386 2.00000 105 -8.3416 2.00000 106 -8.2918 2.00000 107 -8.1781 2.00000 108 -8.1748 2.00000 109 -8.1256 2.00000 110 -8.0440 2.00000 111 -8.0307 2.00000 112 -7.9720 2.00000 113 -7.9446 2.00000 114 -7.9114 2.00000 115 -7.9000 2.00000 116 -7.8579 2.00000 117 -7.8274 2.00000 118 -7.7883 2.00000 119 -7.7772 2.00000 120 -7.7398 2.00000 121 -7.7059 2.00000 122 -7.6660 2.00000 123 -7.6466 2.00000 124 -7.6093 2.00000 125 -7.5897 2.00000 126 -7.5764 2.00000 127 -7.5576 2.00000 128 -7.5285 2.00000 129 -7.5152 2.00000 130 -7.4892 2.00000 131 -7.4721 2.00000 132 -7.4273 2.00000 133 -7.4026 2.00000 134 -7.3827 2.00000 135 -7.2637 2.00000 136 -7.1737 2.00000 137 -7.0555 2.00000 138 -6.9668 2.00000 139 -6.7618 2.00000 140 -6.7151 2.00000 141 -6.6593 2.00000 142 -6.2591 2.00000 143 -5.9889 2.00000 144 -5.7523 2.00000 145 -5.6592 2.00000 146 -5.6138 2.00000 147 -5.6089 2.00000 148 -5.6026 2.00000 149 -5.5410 2.00000 150 -5.5101 2.00000 151 -5.4891 2.00000 152 -5.4555 2.00000 153 -5.4277 2.00000 154 -5.4003 2.00000 155 -5.3963 2.00000 156 -5.3644 2.00000 157 -5.3151 2.00000 158 -5.2679 2.00000 159 -5.2329 2.00000 160 -5.1914 2.00000 161 -5.1627 2.00000 162 -5.1411 2.00000 163 -5.1363 2.00000 164 -5.1052 2.00000 165 -5.1039 2.00000 166 -5.0729 2.00000 167 -5.0436 2.00000 168 -5.0275 2.00000 169 -4.9987 2.00000 170 -4.9860 2.00000 171 -4.9671 2.00000 172 -4.9561 2.00000 173 -4.9306 2.00000 174 -4.8971 2.00000 175 -4.8804 2.00000 176 -4.8371 2.00000 177 -4.8198 2.00000 178 -4.8003 2.00000 179 -4.7914 2.00000 180 -4.7779 2.00000 181 -4.7501 2.00000 182 -4.7170 2.00000 183 -4.7052 2.00000 184 -4.6814 2.00000 185 -4.6422 2.00000 186 -4.6332 2.00000 187 -4.6109 2.00000 188 -4.5534 2.00000 189 -4.5390 2.00000 190 -4.5277 2.00000 191 -4.5058 2.00000 192 -4.4809 2.00000 193 -4.4690 2.00000 194 -4.4436 2.00000 195 -4.4242 2.00000 196 -4.3880 2.00000 197 -4.3723 2.00000 198 -4.3243 2.00000 199 -4.2886 2.00000 200 -4.2776 2.00000 201 -4.2258 2.00000 202 -4.2103 2.00000 203 -4.1991 2.00000 204 -4.1673 2.00000 205 -4.1393 2.00000 206 -4.1337 2.00000 207 -4.0975 2.00000 208 -4.0835 2.00000 209 -4.0724 2.00000 210 -4.0447 2.00000 211 -4.0130 2.00000 212 -4.0059 2.00000 213 -3.9874 2.00000 214 -3.9352 2.00000 215 -3.9300 2.00000 216 -3.9171 2.00000 217 -3.9082 2.00000 218 -3.8704 2.00000 219 -3.8587 2.00000 220 -3.8324 2.00000 221 -3.7978 2.00000 222 -3.7818 2.00000 223 -3.7593 2.00000 224 -3.7361 2.00000 225 -3.7191 2.00000 226 -3.6789 2.00000 227 -3.6446 2.00000 228 -3.6055 2.00000 229 -3.5957 2.00000 230 -3.5744 2.00000 231 -3.5656 2.00000 232 -3.5563 2.00000 233 -3.5347 2.00000 234 -3.5212 2.00000 235 -3.4721 2.00000 236 -3.4324 2.00000 237 -3.4261 2.00000 238 -3.3978 2.00000 239 -3.3707 2.00000 240 -3.3440 2.00000 241 -3.3195 2.00000 242 -3.3051 2.00000 243 -3.2693 2.00000 244 -3.2565 2.00000 245 -3.2477 2.00000 246 -3.2391 2.00000 247 -3.2110 2.00000 248 -3.2032 2.00000 249 -3.1672 2.00000 250 -3.1563 2.00000 251 -3.1382 2.00000 252 -3.1200 2.00000 253 -3.1128 2.00000 254 -3.0905 2.00000 255 -3.0611 2.00000 256 -3.0357 2.00000 257 -3.0104 2.00000 258 -2.9803 2.00000 259 -2.9735 2.00000 260 -2.9517 2.00000 261 -2.9394 2.00000 262 -2.9114 2.00000 263 -2.9050 2.00000 264 -2.8756 2.00000 265 -2.8552 2.00000 266 -2.7758 2.00000 267 -2.7606 2.00000 268 -2.7419 2.00000 269 -2.7340 2.00000 270 -2.7157 2.00000 271 -2.6762 2.00000 272 -2.6574 2.00000 273 -2.6191 2.00001 274 -2.5798 2.00004 275 -2.5487 2.00011 276 -2.5294 2.00019 277 -2.3970 2.00471 278 -2.3337 2.01512 279 -2.0992 2.00122 280 -2.0803 1.95249 281 3.2389 -0.00000 282 3.3912 -0.00000 283 3.5015 0.00000 284 3.5483 0.00000 285 4.1159 0.00000 286 4.1685 0.00000 287 4.4079 0.00000 288 4.4977 0.00000 289 4.5910 0.00000 290 4.6338 0.00000 291 4.8199 0.00000 292 4.8966 0.00000 293 5.0744 0.00000 294 5.1410 0.00000 295 5.3318 0.00000 296 5.3759 0.00000 297 5.5510 0.00000 298 5.5786 0.00000 299 5.6232 0.00000 300 5.6557 0.00000 301 5.7315 0.00000 302 5.7409 0.00000 303 5.7809 0.00000 304 5.8005 0.00000 305 5.8509 0.00000 306 5.9513 0.00000 307 6.0163 0.00000 308 6.0884 0.00000 309 6.1479 0.00000 310 6.1788 0.00000 311 6.2123 0.00000 312 6.2979 0.00000 313 6.3076 0.00000 314 6.3783 0.00000 315 6.3959 0.00000 316 6.4077 0.00000 317 6.4550 0.00000 318 6.4913 0.00000 319 6.5057 0.00000 320 6.5426 0.00000 321 6.5954 0.00000 322 6.6211 0.00000 323 6.6268 0.00000 324 6.6606 0.00000 325 6.7386 0.00000 326 6.7636 0.00000 327 6.7935 0.00000 328 6.8178 0.00000 329 6.8660 0.00000 330 6.8997 0.00000 331 6.9143 0.00000 332 6.9512 0.00000 333 6.9669 0.00000 334 6.9957 0.00000 335 7.0236 0.00000 336 7.0667 0.00000 337 7.0853 0.00000 338 7.1089 0.00000 339 7.1138 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1211 2.00000 2 -21.6114 2.00000 3 -21.5891 2.00000 4 -21.5705 2.00000 5 -21.5406 2.00000 6 -21.5160 2.00000 7 -21.5135 2.00000 8 -21.4610 2.00000 9 -21.4338 2.00000 10 -21.4048 2.00000 11 -21.3386 2.00000 12 -21.2673 2.00000 13 -21.2296 2.00000 14 -21.1840 2.00000 15 -21.1169 2.00000 16 -21.0878 2.00000 17 -20.9854 2.00000 18 -20.9423 2.00000 19 -20.8600 2.00000 20 -20.8195 2.00000 21 -20.7924 2.00000 22 -20.7197 2.00000 23 -20.6739 2.00000 24 -20.6030 2.00000 25 -20.5443 2.00000 26 -20.5185 2.00000 27 -20.4191 2.00000 28 -20.3790 2.00000 29 -20.3470 2.00000 30 -20.3170 2.00000 31 -20.2655 2.00000 32 -20.2597 2.00000 33 -20.1745 2.00000 34 -20.1546 2.00000 35 -20.1359 2.00000 36 -20.1296 2.00000 37 -20.1178 2.00000 38 -20.0928 2.00000 39 -20.0846 2.00000 40 -20.0370 2.00000 41 -19.9776 2.00000 42 -19.9497 2.00000 43 -19.9044 2.00000 44 -19.8678 2.00000 45 -19.8578 2.00000 46 -19.8362 2.00000 47 -19.8183 2.00000 48 -19.8124 2.00000 49 -19.8051 2.00000 50 -19.7963 2.00000 51 -19.7831 2.00000 52 -19.7812 2.00000 53 -19.7719 2.00000 54 -19.7653 2.00000 55 -19.7603 2.00000 56 -19.7558 2.00000 57 -19.7537 2.00000 58 -19.7382 2.00000 59 -19.7276 2.00000 60 -19.7206 2.00000 61 -19.7090 2.00000 62 -19.7031 2.00000 63 -19.6959 2.00000 64 -19.6488 2.00000 65 -19.6272 2.00000 66 -19.5689 2.00000 67 -19.4831 2.00000 68 -19.4481 2.00000 69 -19.3096 2.00000 70 -19.0665 2.00000 71 -11.1832 2.00000 72 -11.0871 2.00000 73 -11.0247 2.00000 74 -10.9850 2.00000 75 -10.9771 2.00000 76 -10.7706 2.00000 77 -10.7339 2.00000 78 -10.6446 2.00000 79 -10.6201 2.00000 80 -10.5369 2.00000 81 -10.4108 2.00000 82 -10.2604 2.00000 83 -10.2086 2.00000 84 -10.1558 2.00000 85 -9.8653 2.00000 86 -9.8085 2.00000 87 -9.6513 2.00000 88 -9.6243 2.00000 89 -9.4206 2.00000 90 -9.3380 2.00000 91 -9.2198 2.00000 92 -9.1400 2.00000 93 -9.0618 2.00000 94 -8.9767 2.00000 95 -8.9387 2.00000 96 -8.8285 2.00000 97 -8.7884 2.00000 98 -8.6890 2.00000 99 -8.6875 2.00000 100 -8.5818 2.00000 101 -8.5691 2.00000 102 -8.5537 2.00000 103 -8.5293 2.00000 104 -8.4659 2.00000 105 -8.4347 2.00000 106 -8.4012 2.00000 107 -8.2760 2.00000 108 -8.1721 2.00000 109 -8.0818 2.00000 110 -8.0192 2.00000 111 -8.0113 2.00000 112 -7.9669 2.00000 113 -7.9007 2.00000 114 -7.8716 2.00000 115 -7.8571 2.00000 116 -7.8048 2.00000 117 -7.7946 2.00000 118 -7.7532 2.00000 119 -7.7426 2.00000 120 -7.7220 2.00000 121 -7.6946 2.00000 122 -7.6786 2.00000 123 -7.6642 2.00000 124 -7.6395 2.00000 125 -7.6352 2.00000 126 -7.5883 2.00000 127 -7.5605 2.00000 128 -7.5487 2.00000 129 -7.5189 2.00000 130 -7.4793 2.00000 131 -7.4759 2.00000 132 -7.4474 2.00000 133 -7.4177 2.00000 134 -7.4115 2.00000 135 -7.3183 2.00000 136 -7.1710 2.00000 137 -7.0637 2.00000 138 -6.9286 2.00000 139 -6.7722 2.00000 140 -6.6787 2.00000 141 -6.6546 2.00000 142 -6.3199 2.00000 143 -5.9541 2.00000 144 -5.7610 2.00000 145 -5.6693 2.00000 146 -5.6608 2.00000 147 -5.6103 2.00000 148 -5.5894 2.00000 149 -5.5465 2.00000 150 -5.4855 2.00000 151 -5.4423 2.00000 152 -5.4192 2.00000 153 -5.3998 2.00000 154 -5.3775 2.00000 155 -5.3647 2.00000 156 -5.3576 2.00000 157 -5.3186 2.00000 158 -5.2503 2.00000 159 -5.2314 2.00000 160 -5.2165 2.00000 161 -5.1920 2.00000 162 -5.1717 2.00000 163 -5.1550 2.00000 164 -5.1225 2.00000 165 -5.1045 2.00000 166 -5.0891 2.00000 167 -5.0692 2.00000 168 -5.0337 2.00000 169 -5.0311 2.00000 170 -5.0004 2.00000 171 -4.9750 2.00000 172 -4.9402 2.00000 173 -4.9363 2.00000 174 -4.8758 2.00000 175 -4.8624 2.00000 176 -4.8349 2.00000 177 -4.8252 2.00000 178 -4.8093 2.00000 179 -4.7857 2.00000 180 -4.7615 2.00000 181 -4.7453 2.00000 182 -4.7210 2.00000 183 -4.7081 2.00000 184 -4.6840 2.00000 185 -4.6697 2.00000 186 -4.6409 2.00000 187 -4.6213 2.00000 188 -4.6086 2.00000 189 -4.5628 2.00000 190 -4.5170 2.00000 191 -4.4950 2.00000 192 -4.4649 2.00000 193 -4.4512 2.00000 194 -4.4172 2.00000 195 -4.3892 2.00000 196 -4.3407 2.00000 197 -4.3043 2.00000 198 -4.2883 2.00000 199 -4.2607 2.00000 200 -4.2579 2.00000 201 -4.2041 2.00000 202 -4.1802 2.00000 203 -4.1702 2.00000 204 -4.1410 2.00000 205 -4.1367 2.00000 206 -4.1201 2.00000 207 -4.0978 2.00000 208 -4.0860 2.00000 209 -4.0564 2.00000 210 -4.0327 2.00000 211 -4.0093 2.00000 212 -3.9977 2.00000 213 -3.9528 2.00000 214 -3.9405 2.00000 215 -3.9255 2.00000 216 -3.8982 2.00000 217 -3.8838 2.00000 218 -3.8708 2.00000 219 -3.8477 2.00000 220 -3.8402 2.00000 221 -3.8302 2.00000 222 -3.8114 2.00000 223 -3.7954 2.00000 224 -3.7807 2.00000 225 -3.7477 2.00000 226 -3.7273 2.00000 227 -3.7099 2.00000 228 -3.6809 2.00000 229 -3.6494 2.00000 230 -3.6064 2.00000 231 -3.5832 2.00000 232 -3.5663 2.00000 233 -3.5531 2.00000 234 -3.5070 2.00000 235 -3.4813 2.00000 236 -3.4522 2.00000 237 -3.4303 2.00000 238 -3.4031 2.00000 239 -3.3860 2.00000 240 -3.3662 2.00000 241 -3.3183 2.00000 242 -3.3148 2.00000 243 -3.2827 2.00000 244 -3.2676 2.00000 245 -3.2480 2.00000 246 -3.2323 2.00000 247 -3.2208 2.00000 248 -3.1764 2.00000 249 -3.1451 2.00000 250 -3.1128 2.00000 251 -3.1039 2.00000 252 -3.0865 2.00000 253 -3.0667 2.00000 254 -3.0557 2.00000 255 -3.0367 2.00000 256 -3.0248 2.00000 257 -3.0003 2.00000 258 -2.9935 2.00000 259 -2.9662 2.00000 260 -2.9595 2.00000 261 -2.9316 2.00000 262 -2.9100 2.00000 263 -2.8675 2.00000 264 -2.8475 2.00000 265 -2.8262 2.00000 266 -2.7999 2.00000 267 -2.7618 2.00000 268 -2.7483 2.00000 269 -2.7209 2.00000 270 -2.6821 2.00000 271 -2.6747 2.00000 272 -2.6684 2.00000 273 -2.6530 2.00000 274 -2.6232 2.00001 275 -2.6052 2.00002 276 -2.5858 2.00004 277 -2.3787 2.00677 278 -2.3288 2.01637 279 -2.1293 2.04927 280 -2.0773 1.94305 281 3.4367 0.00000 282 3.6704 0.00000 283 3.8619 0.00000 284 3.9015 0.00000 285 3.9331 0.00000 286 3.9643 0.00000 287 4.0656 0.00000 288 4.2939 0.00000 289 4.5478 0.00000 290 4.5630 0.00000 291 4.6722 0.00000 292 4.7108 0.00000 293 4.9126 0.00000 294 5.0062 0.00000 295 5.1938 0.00000 296 5.2414 0.00000 297 5.3449 0.00000 298 5.3704 0.00000 299 5.4312 0.00000 300 5.5618 0.00000 301 5.6069 0.00000 302 5.7341 0.00000 303 5.9198 0.00000 304 6.0301 0.00000 305 6.0607 0.00000 306 6.0832 0.00000 307 6.1186 0.00000 308 6.2091 0.00000 309 6.2884 0.00000 310 6.3163 0.00000 311 6.3649 0.00000 312 6.3775 0.00000 313 6.4170 0.00000 314 6.4348 0.00000 315 6.4931 0.00000 316 6.5225 0.00000 317 6.5753 0.00000 318 6.5869 0.00000 319 6.6260 0.00000 320 6.6357 0.00000 321 6.6580 0.00000 322 6.7193 0.00000 323 6.7452 0.00000 324 6.7573 0.00000 325 6.7912 0.00000 326 6.8064 0.00000 327 6.8286 0.00000 328 6.8550 0.00000 329 6.8898 0.00000 330 6.9062 0.00000 331 6.9318 0.00000 332 6.9406 0.00000 333 6.9523 0.00000 334 6.9874 0.00000 335 7.0077 0.00000 336 7.0567 0.00000 337 7.0764 0.00000 338 7.0868 0.00000 339 7.1285 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 19.193 26.783 -0.002 -0.001 -0.001 -0.004 -0.003 -0.002 26.783 37.380 -0.003 -0.002 -0.001 -0.005 -0.004 -0.003 -0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000 -0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000 -0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.983 -0.004 -0.005 7.983 -0.000 0.000 14.899 -0.001 0.000 -0.003 -0.004 -0.000 7.983 -0.000 -0.001 14.898 -0.001 -0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899 total augmentation occupancy for first ion, spin component: 1 13.353 -7.076 0.200 0.008 0.070 -0.082 -0.006 -0.031 -7.076 3.880 -0.118 -0.003 -0.040 0.047 0.003 0.018 0.200 -0.118 5.977 0.056 -0.116 -1.967 -0.014 0.045 0.008 -0.003 0.056 6.435 0.021 -0.014 -2.145 -0.009 0.070 -0.040 -0.116 0.021 5.969 0.045 -0.009 -1.962 -0.082 0.047 -1.967 -0.014 0.045 0.667 0.005 -0.017 -0.006 0.003 -0.014 -2.145 -0.009 0.005 0.735 0.003 -0.031 0.018 0.045 -0.009 -1.962 -0.017 0.003 0.665 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57568.94659 57773.64457-69161.48371 47.41394 276.83470 -215.72990 Hartree 67700.21551 67477.93119-56991.05621 41.20642 298.17447 -129.03715 E(xc) -2611.05295 -2608.87990 -2610.78114 0.86557 -0.01230 -0.58068 Local ************************118257.88673 -62.33084 -582.85627 310.72883 n-local -802.13844 -793.09852 -778.38115 -8.35608 -2.27559 -0.42105 augment 337.21247 330.33600 328.91157 -0.46084 0.47506 2.47760 Kinetic 10564.55005 10453.90075 10430.47286 -9.32114 5.23154 38.60602 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.8656858 -26.6736914 -40.8338443 9.0170273 -4.4283807 6.0436723 in kB -9.2664026 -19.2115031 -29.4102348 6.4944385 -3.1895042 4.3529045 external PRESSURE = -19.2960469 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 ----------------------------------------------------------------------------------------------- 0.414E+01 0.105E+02 0.741E+02 -.371E+01 -.971E+01 -.738E+02 -.436E+00 -.714E+00 -.127E+00 0.518E-04 -.336E-02 0.429E-01 0.224E+01 0.762E+01 0.232E+03 -.238E+01 -.740E+01 -.231E+03 0.802E-01 -.273E+00 -.408E+00 0.281E-02 0.113E-02 0.359E-01 0.376E+02 0.529E+02 -.457E+03 -.376E+02 -.542E+02 0.457E+03 -.407E-01 0.127E+01 -.666E-01 0.346E-02 -.144E-01 0.654E-01 0.213E+01 -.927E+01 0.508E+03 -.246E+01 0.119E+02 -.510E+03 0.316E+00 -.268E+01 0.139E+01 0.952E-02 -.759E-02 -.140E-01 0.151E+02 -.230E+01 -.745E+02 -.125E+02 0.309E+01 0.752E+02 -.269E+01 -.422E+00 -.122E+01 -.973E-02 0.218E-02 0.461E-01 0.814E+01 0.252E+00 0.376E+03 -.795E+01 -.885E-01 -.376E+03 -.190E+00 -.154E+00 0.201E+00 0.697E-03 0.746E-03 0.209E-01 -.130E+02 0.412E+01 -.220E+03 0.696E+01 -.184E+01 0.222E+03 0.594E+01 -.229E+01 -.129E+01 0.210E-01 0.461E-01 0.711E-01 -.240E+00 0.558E+00 0.755E+02 0.138E+00 -.700E+00 -.752E+02 0.249E-02 -.583E-01 -.405E-01 0.563E-02 0.497E-02 0.482E-01 -.398E+00 0.581E+01 0.228E+03 0.303E+00 -.545E+01 -.228E+03 0.770E-01 -.358E+00 -.333E+00 0.373E-02 -.106E-02 0.356E-01 0.116E+02 -.521E+02 -.457E+03 -.128E+02 0.530E+02 0.458E+03 0.910E+00 -.805E+00 -.104E+01 0.642E-03 0.264E-01 0.116E+00 0.292E+01 -.144E+02 0.510E+03 -.317E+01 0.170E+02 -.511E+03 0.243E+00 -.261E+01 0.154E+01 0.121E-01 -.124E-01 -.149E-01 0.111E+02 0.355E+01 -.998E+02 -.104E+02 -.377E+01 0.993E+02 -.460E+00 0.125E+00 0.467E+00 -.445E-02 -.995E-02 0.617E-01 0.662E+01 -.216E+01 0.374E+03 -.654E+01 0.216E+01 -.375E+03 -.890E-01 -.266E-01 0.290E+00 0.111E-02 0.566E-03 0.252E-01 0.134E+01 0.127E+02 -.273E+03 -.211E+00 -.130E+02 0.274E+03 -.110E+01 0.245E+00 -.637E+00 -.786E-03 -.445E-01 0.645E-01 -.332E+01 -.201E+01 0.813E+02 0.337E+01 0.156E+01 -.816E+02 -.394E-01 0.412E+00 0.138E+00 -.249E-02 -.522E-03 0.458E-01 -.639E+01 0.630E+01 0.228E+03 0.640E+01 -.598E+01 -.228E+03 0.669E-01 -.326E+00 0.149E+00 -.217E-02 0.904E-03 0.394E-01 -.464E+02 0.904E+02 -.480E+03 0.434E+02 -.869E+02 0.478E+03 0.304E+01 -.355E+01 0.211E+01 -.270E-02 0.178E-04 0.431E-01 -.567E+01 -.447E+01 0.511E+03 0.528E+01 0.723E+01 -.513E+03 0.441E+00 -.278E+01 0.152E+01 0.105E-02 -.647E-02 -.195E-01 0.276E+01 -.165E+02 -.664E+02 -.334E+01 0.176E+02 0.662E+02 0.298E+00 -.312E+00 0.288E-02 0.908E-03 0.774E-02 0.539E-01 -.123E+01 0.660E+00 0.381E+03 0.128E+01 -.658E+00 -.381E+03 -.188E-01 0.428E-01 -.427E+00 -.588E-02 -.190E-02 0.205E-01 -.720E+01 -.219E+02 -.222E+03 0.100E+02 0.219E+02 0.221E+03 -.280E+01 0.943E-02 0.137E+01 -.261E-02 0.123E-01 0.626E-01 -.285E+01 -.808E+01 0.751E+02 0.266E+01 0.714E+01 -.746E+02 0.113E+00 0.891E+00 -.309E+00 -.406E-02 0.311E-02 0.514E-01 0.936E-01 0.461E+01 0.233E+03 0.278E+00 -.437E+01 -.233E+03 -.311E+00 -.200E+00 0.151E+00 -.470E-02 -.216E-02 0.377E-01 -.117E+02 -.868E+02 -.461E+03 0.955E+01 0.881E+02 0.466E+03 0.233E+01 -.114E+01 -.503E+01 -.264E-01 -.162E-01 0.438E-01 -.643E+01 -.668E+01 0.513E+03 0.589E+01 0.947E+01 -.514E+03 0.570E+00 -.278E+01 0.152E+01 0.102E-02 -.102E-01 -.202E-01 -.362E+01 0.297E+01 -.103E+03 0.247E+01 -.446E+01 0.102E+03 0.145E+01 0.837E+00 0.235E+01 0.204E-02 -.786E-02 0.538E-01 -.262E+01 -.641E+01 0.386E+03 0.242E+01 0.604E+01 -.385E+03 0.213E+00 0.379E+00 -.150E+00 -.681E-02 -.500E-03 0.255E-01 -.226E+02 0.238E+02 -.280E+03 0.197E+02 -.234E+02 0.279E+03 0.286E+01 -.396E+00 0.970E+00 0.135E-02 -.159E-01 0.551E-01 -.358E+02 0.246E+02 -.541E+03 0.406E+02 -.245E+02 0.538E+03 -.459E+01 -.135E+00 0.312E+01 0.388E-03 0.302E-01 0.346E-01 0.122E+02 0.659E+02 -.567E+03 -.142E+02 -.648E+02 0.564E+03 0.179E+01 -.125E+01 0.343E+01 0.563E-02 0.328E-01 0.595E-01 0.685E+02 -.416E+02 -.569E+03 -.612E+02 0.391E+02 0.570E+03 -.102E+02 0.495E+01 0.264E+00 -.680E-01 0.729E-01 0.635E-01 0.760E+02 -.478E+02 0.903E+03 -.958E+02 0.409E+02 -.929E+03 0.198E+02 0.691E+01 0.255E+02 -.351E-02 0.599E-02 -.828E-01 0.509E+02 -.267E+02 -.113E+03 -.612E+02 0.389E+02 0.126E+03 0.101E+02 -.121E+02 -.132E+02 -.271E-02 0.409E-03 0.772E-01 0.108E+03 0.531E+01 0.458E+03 -.132E+03 -.703E+01 -.458E+03 0.240E+02 0.177E+01 -.482E+00 0.394E-02 0.300E-02 0.497E-01 0.696E+02 0.954E+02 -.345E+03 -.756E+02 -.106E+03 0.326E+03 0.599E+01 0.108E+02 0.187E+02 0.882E-02 0.244E-01 0.696E-01 -.384E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.849E+03 0.655E+01 0.291E+02 -.146E+02 0.109E-01 0.585E-02 -.673E-01 -.638E+02 -.291E+02 0.699E+02 0.822E+02 0.386E+02 -.787E+02 -.184E+02 -.968E+01 0.865E+01 -.103E-02 -.741E-02 0.702E-01 -.858E+02 0.663E+01 0.448E+03 0.107E+03 -.920E+01 -.448E+03 -.211E+02 0.247E+01 -.283E+00 0.161E-02 -.307E-02 0.507E-01 0.331E+01 -.246E+02 -.646E+03 0.606E+01 0.111E+02 0.665E+03 -.933E+01 0.133E+02 -.186E+02 0.572E-02 0.771E-01 0.131E+00 0.169E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.416E+01 -.247E-02 -.510E-02 -.367E-03 0.615E+02 -.521E+01 -.985E+02 -.756E+02 0.186E+01 0.827E+02 0.136E+02 0.267E+01 0.170E+02 0.158E-01 0.252E-01 0.990E-01 0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.172E+01 -.212E+02 -.464E+01 0.144E-01 0.132E-02 0.145E-01 0.439E+02 -.731E+02 -.327E+03 -.500E+02 0.885E+02 0.344E+03 0.605E+01 -.155E+02 -.170E+02 -.713E-02 0.409E-01 0.122E+00 -.218E+02 0.970E+02 0.160E+03 0.286E+02 -.119E+03 -.151E+03 -.676E+01 0.217E+02 -.923E+01 0.885E-02 0.364E-03 0.675E-01 0.725E+02 0.898E+02 -.857E+03 -.760E+02 -.732E+02 0.887E+03 0.346E+01 -.166E+02 -.301E+02 -.142E-02 -.173E-01 0.653E-01 -.257E+02 -.456E+02 0.304E+03 0.322E+02 0.588E+02 -.314E+03 -.657E+01 -.131E+02 0.104E+02 -.333E-02 0.169E-03 0.681E-01 -.733E+02 0.127E+03 -.917E+03 0.778E+02 -.133E+03 0.939E+03 -.445E+01 0.684E+01 -.219E+02 -.186E-01 0.230E-01 0.514E-01 0.892E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.913E+03 0.262E+02 0.447E+01 0.203E+02 -.445E-02 0.478E-03 -.749E-01 0.719E+02 -.439E+02 -.679E+02 -.875E+02 0.531E+02 0.771E+02 0.153E+02 -.903E+01 -.978E+01 -.331E-02 0.148E-01 0.906E-01 0.103E+03 -.217E+00 0.456E+03 -.127E+03 -.125E+01 -.456E+03 0.241E+02 0.154E+01 -.659E+00 0.561E-02 -.101E-02 0.513E-01 -.828E+02 0.448E+01 -.424E+03 0.101E+03 -.192E+02 0.409E+03 -.180E+02 0.148E+02 0.140E+02 -.123E-01 -.823E-02 0.151E+00 -.464E+02 0.853E+02 0.862E+03 0.406E+02 -.114E+03 -.846E+03 0.583E+01 0.288E+02 -.160E+02 0.141E-01 -.131E-01 -.718E-01 -.513E+02 -.408E+02 0.612E+02 0.658E+02 0.514E+02 -.721E+02 -.146E+02 -.105E+02 0.108E+02 0.567E-02 -.110E-01 0.870E-01 -.893E+02 0.378E+01 0.447E+03 0.111E+03 -.550E+01 -.447E+03 -.219E+02 0.166E+01 -.429E+00 0.156E-02 0.172E-02 0.546E-01 -.686E+02 0.791E+02 -.709E+03 0.881E+02 -.886E+02 0.726E+03 -.195E+02 0.956E+01 -.173E+02 0.537E-02 -.791E-01 0.961E-01 0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.227E+01 0.232E+02 0.226E+01 -.383E-02 -.125E-01 0.166E-02 0.426E+02 0.250E+02 -.142E+03 -.534E+02 -.289E+02 0.125E+03 0.112E+02 0.432E+01 0.166E+02 0.867E-02 -.278E-01 0.946E-01 0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.159E+01 -.211E+02 -.399E+01 0.154E-01 0.250E-02 0.193E-01 0.561E+02 0.199E+01 -.402E+03 -.679E+02 0.854E+00 0.419E+03 0.117E+02 -.277E+01 -.177E+02 -.581E-02 -.495E-01 0.106E+00 -.358E+02 0.773E+02 0.132E+03 0.452E+02 -.965E+02 -.119E+03 -.935E+01 0.192E+02 -.134E+02 0.118E-01 0.294E-02 0.722E-01 -.411E+02 -.392E+02 0.346E+03 0.519E+02 0.497E+02 -.362E+03 -.109E+02 -.104E+02 0.157E+02 -.813E-03 0.172E-02 0.691E-01 -.136E+03 -.991E+02 -.905E+03 0.151E+03 0.107E+03 0.926E+03 -.145E+02 -.794E+01 -.202E+02 0.113E-02 0.767E-02 0.267E-01 0.691E+02 -.474E+02 0.910E+03 -.904E+02 0.407E+02 -.934E+03 0.214E+02 0.664E+01 0.247E+02 -.483E-02 0.442E-02 -.778E-01 0.543E+02 -.193E+02 -.119E+03 -.674E+02 0.330E+02 0.133E+03 0.132E+02 -.138E+02 -.147E+02 0.510E-02 0.779E-03 0.753E-01 0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.782E-02 0.277E-02 0.448E-01 -.123E+02 0.113E+03 -.334E+03 0.189E+01 -.128E+03 0.315E+03 0.104E+02 0.150E+02 0.191E+02 0.229E-02 0.126E-01 0.816E-01 -.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.168E+02 0.448E-03 0.207E-02 -.663E-01 -.770E+02 -.457E+02 0.116E+03 0.951E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.133E+02 -.451E-02 -.199E-02 0.767E-01 -.326E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.713E+01 0.123E+02 -.158E+02 -.489E-02 -.509E-02 0.585E-01 -.658E+02 -.105E+03 -.480E+03 0.739E+02 0.130E+03 0.475E+03 -.817E+01 -.244E+02 0.514E+01 0.614E-03 0.400E-01 0.840E-01 -.826E-01 0.700E+02 0.697E+03 0.513E+00 -.868E+02 -.700E+03 -.338E+00 0.168E+02 0.347E+01 -.413E-02 -.753E-02 0.406E-02 0.717E+01 0.603E+02 -.123E+03 -.112E+02 -.759E+02 0.109E+03 0.517E+01 0.153E+02 0.121E+02 0.206E-03 0.950E-02 0.886E-01 0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.509E+01 -.437E-02 0.919E-03 0.849E-02 -.107E+01 -.147E+03 -.321E+03 -.613E+01 0.168E+03 0.335E+03 0.720E+01 -.210E+02 -.143E+02 -.102E-01 0.215E-01 0.103E+00 -.306E+02 0.589E+02 0.148E+03 0.358E+02 -.740E+02 -.136E+03 -.523E+01 0.152E+02 -.120E+02 0.234E-02 0.598E-03 0.720E-01 0.246E+02 0.225E+03 -.888E+03 -.310E+02 -.250E+03 0.902E+03 0.642E+01 0.248E+02 -.141E+02 -.373E-02 -.243E-02 0.643E-01 -.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.338E+01 -.163E+02 0.881E+01 -.573E-02 0.187E-02 0.651E-01 0.826E+02 0.117E+03 -.993E+03 -.955E+02 -.119E+03 0.102E+04 0.130E+02 0.262E+01 -.287E+02 0.926E-02 0.262E-01 0.735E-01 0.712E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.222E+02 0.590E+01 0.238E+02 -.462E-02 0.827E-03 -.755E-01 0.450E+02 -.572E+02 -.112E+03 -.562E+02 0.694E+02 0.127E+03 0.111E+02 -.122E+02 -.156E+02 -.281E-02 0.936E-02 0.941E-01 0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.138E+02 -.104E-01 -.369E-02 0.420E-01 0.109E+02 0.267E+01 -.491E+03 -.120E+02 -.171E+02 0.480E+03 0.108E+01 0.145E+02 0.106E+02 -.139E-02 -.186E-01 0.874E-01 -.547E+02 0.821E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.167E+02 -.996E-03 -.113E-01 -.700E-01 -.602E+02 -.361E+02 0.814E+02 0.752E+02 0.481E+02 -.943E+02 -.151E+02 -.120E+02 0.127E+02 -.219E-02 -.930E-02 0.824E-01 -.507E+02 0.348E+02 0.360E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.435E-02 0.157E-02 0.645E-01 -.110E+03 0.613E+02 -.642E+03 0.129E+03 -.689E+02 0.649E+03 -.192E+02 0.772E+01 -.759E+01 -.195E-02 -.271E-01 0.750E-01 0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.155E+00 0.150E+02 0.367E+01 -.339E-02 -.132E-01 0.407E-02 0.470E+02 0.646E+02 -.178E+03 -.606E+02 -.779E+02 0.162E+03 0.128E+02 0.135E+02 0.173E+02 0.635E-02 -.148E-01 0.976E-01 0.127E+01 -.921E+02 0.656E+03 -.343E+01 0.113E+03 -.652E+03 0.208E+01 -.205E+02 -.410E+01 -.506E-02 0.330E-02 0.110E-01 0.289E+02 0.181E+02 -.389E+03 -.391E+02 -.114E+02 0.401E+03 0.102E+02 -.666E+01 -.124E+02 -.977E-02 -.199E-01 0.891E-01 -.358E+02 0.230E+02 0.128E+03 0.455E+02 -.304E+02 -.113E+03 -.971E+01 0.740E+01 -.146E+02 -.166E-02 0.216E-03 0.755E-01 0.999E+02 -.114E+03 -.652E+03 -.119E+03 0.114E+03 0.631E+03 0.187E+02 -.262E+00 0.204E+02 -.974E-01 0.224E-01 0.117E+00 -.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.568E+01 -.131E+02 0.111E+02 -.761E-02 -.270E-03 0.695E-01 0.237E+02 -.121E+03 -.881E+03 0.268E-01 0.101E+03 0.890E+03 -.244E+02 0.221E+02 -.636E+01 0.412E-01 -.248E-01 0.712E-01 0.931E+02 0.914E+02 -.927E+03 -.101E+03 -.976E+02 0.942E+03 0.807E+01 0.578E+01 -.152E+02 -.347E-01 0.117E+00 0.671E-01 0.196E+02 -.270E+02 -.511E+03 -.406E+02 0.542E+02 0.505E+03 0.211E+02 -.272E+02 0.650E+01 0.329E-02 0.616E-01 0.940E-01 -.729E+02 -.168E+03 -.947E+03 0.100E+03 0.162E+03 0.973E+03 -.275E+02 0.634E+01 -.264E+02 -.308E-01 -.461E-01 0.264E-01 -.123E+03 0.564E+01 -.921E+03 0.147E+03 0.251E+02 0.932E+03 -.234E+02 -.309E+02 -.106E+02 0.390E-01 0.726E-01 0.356E-01 0.710E+02 -.146E+03 -.684E+03 -.817E+02 0.169E+03 0.658E+03 0.106E+02 -.228E+02 0.257E+02 0.597E-01 -.442E-01 0.681E-01 -.110E+03 0.105E+03 -.935E+03 0.106E+03 -.142E+03 0.946E+03 0.421E+01 0.355E+02 -.973E+01 -.102E+00 0.650E-01 -.229E-01 0.135E+03 -.131E+03 -.802E+03 -.163E+03 0.154E+03 0.776E+03 0.277E+02 -.236E+02 0.202E+02 -.237E-01 -.444E-01 -.802E-01 -.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.267E-02 0.933E-02 -.100E-01 -.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.108E-02 -.417E-03 -.129E-01 -.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.304E-02 0.491E-02 -.108E-01 -.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.140E-02 -.281E-02 -.138E-01 -.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.133E-02 0.651E-02 -.101E-01 -.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.135E-02 -.948E-03 -.111E-01 -.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.329E+00 0.682E-03 0.303E-02 -.104E-01 -.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.115E-02 -.240E-02 -.125E-01 -.265E+02 0.391E+02 -.270E+02 0.317E+02 -.424E+02 0.222E+02 -.523E+01 0.332E+01 0.480E+01 0.686E-02 0.327E-03 0.796E-02 0.448E+02 0.543E+02 -.944E+02 -.505E+02 -.589E+02 0.910E+02 0.574E+01 0.462E+01 0.340E+01 -.776E-02 -.110E-01 0.514E-02 0.489E+02 -.740E+02 -.146E+03 -.539E+02 0.807E+02 0.146E+03 0.500E+01 -.660E+01 0.526E+00 -.206E-02 -.116E-01 0.467E-02 -.259E+02 0.741E+02 -.159E+03 0.281E+02 -.819E+02 0.160E+03 -.215E+01 0.780E+01 -.241E+00 0.357E-02 0.834E-02 0.741E-02 0.241E+02 -.511E+01 -.191E+03 -.286E+02 0.258E+01 0.197E+03 0.452E+01 0.255E+01 -.614E+01 0.252E-01 0.736E-02 -.151E-01 -.815E+02 -.507E+02 -.170E+03 0.901E+02 0.576E+02 0.172E+03 -.723E+01 -.571E+01 -.208E+01 -.252E-01 -.534E-02 -.930E-02 -.118E+02 0.858E+01 -.197E+03 0.161E+02 -.119E+02 0.210E+03 -.298E+01 0.233E+01 -.958E+01 -.220E-01 0.157E-01 -.806E-01 0.273E+02 -.716E+02 -.188E+03 -.275E+02 0.722E+02 0.189E+03 0.110E+01 -.367E+01 -.366E+01 0.173E-01 -.380E-01 -.155E-01 ----------------------------------------------------------------------------------------------- -.815E+02 -.906E+02 0.461E+02 0.430E-12 0.114E-12 0.216E-11 0.817E+02 0.904E+02 -.505E+02 -.220E+00 0.257E+00 0.441E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.004181 0.084584 0.222375 3.58065 1.22216 7.20237 -0.063228 -0.056099 0.064953 2.96610 0.87237 14.27823 -0.003600 0.027537 -0.106655 0.91763 3.88766 3.51309 -0.008980 -0.036978 0.087147 0.84938 3.73618 10.84339 -0.123264 0.364557 -0.394499 3.36384 3.62790 5.36278 -0.000877 0.010752 0.040688 3.31550 3.41681 12.58432 -0.117259 0.042460 0.197953 1.19462 6.16473 8.95528 -0.093076 -0.194605 0.330468 3.63807 6.09720 7.19090 -0.014301 0.003095 0.166796 3.10024 5.82591 14.38705 -0.293328 0.156498 0.255598 1.04515 8.74535 3.44062 0.009931 -0.005036 0.083115 0.79931 8.55019 10.86674 0.268974 -0.105799 0.060978 3.44327 8.50887 5.35962 -0.016429 -0.030418 0.046471 3.30514 8.19749 12.61886 0.026539 -0.078989 0.220761 6.02722 1.70194 9.06670 0.015841 -0.041212 -0.068189 8.41137 0.97806 7.22696 0.070547 -0.011586 0.040529 7.91673 1.18762 14.44339 -0.002728 -0.020677 -0.010999 5.75312 3.60997 3.48643 0.047710 -0.019668 0.120000 5.78579 4.15253 10.80634 -0.279132 0.816201 -0.146572 8.19149 3.40094 5.38287 0.019623 0.042974 0.035116 8.10266 3.44758 12.56164 0.053306 0.012529 0.046238 6.09912 6.62892 9.02959 -0.078397 -0.051135 0.247459 8.47371 5.90592 7.15372 0.056590 0.036025 0.141421 7.95290 6.40659 15.29811 0.178903 0.153630 -0.043773 5.82431 8.48726 3.46446 0.039091 0.000333 0.117523 5.68854 9.02657 10.85883 0.294476 -0.654525 0.696980 8.28989 8.29991 5.31138 0.000940 0.011474 0.033094 8.13130 8.34605 12.77236 0.023293 -0.008443 0.070790 9.39621 3.78873 15.24114 0.171711 0.081294 -0.119843 5.31456 2.09996 15.30831 -0.164679 -0.129805 -0.148269 6.15969 4.65506 16.86509 -3.005289 2.435436 1.438542 0.63546 0.18203 2.42785 -0.014006 -0.001039 -0.015602 0.73207 0.31376 10.27931 -0.130809 0.043677 -0.160660 2.87554 2.37976 6.29488 -0.002479 0.041563 -0.028847 3.00190 1.83808 12.95452 0.027446 -0.032949 0.017346 1.44258 2.65182 2.52740 0.005136 0.023769 -0.026732 1.45982 2.72874 9.72879 -0.023103 -0.168191 -0.155327 4.01271 4.80434 6.28263 0.016437 -0.104764 -0.066337 3.44274 4.30345 13.95272 0.045431 -0.060474 -0.086773 4.47080 3.04400 4.31939 0.051226 -0.019826 -0.050727 4.30768 3.68722 11.26732 -0.423656 -0.655263 1.290295 2.10813 4.27747 4.56105 -0.062371 0.021922 -0.043556 1.86247 3.95370 12.05851 -0.027645 0.012725 -0.124074 2.54297 0.71836 8.35384 0.058770 -0.004362 -0.081285 1.46992 0.74093 14.91796 -0.022643 -0.008415 0.011259 0.07447 1.44374 7.88135 -0.060442 0.019521 -0.099203 8.72946 2.25445 15.40199 -0.038194 0.042168 0.064326 0.43282 5.10407 2.57692 -0.010371 0.003228 -0.011968 0.62879 5.16990 10.11027 -0.203687 0.141410 -0.426908 2.94232 7.26556 6.29074 -0.015778 0.079557 -0.069701 3.64437 6.70340 13.11716 0.049475 0.075470 -0.161083 1.55355 7.46494 2.50534 0.001112 -0.016424 -0.021055 1.34154 7.61766 9.66182 -0.028550 0.079474 -0.018760 4.04763 9.70253 6.29233 0.020559 -0.060600 -0.043520 3.61968 9.18693 13.87409 -0.005116 0.010678 -0.036994 4.58206 7.92083 4.35471 0.046954 0.003832 -0.031974 4.22387 8.51366 11.33720 0.478160 0.308492 -0.597227 2.21342 9.14452 4.50882 -0.051755 0.022492 -0.037079 1.75927 8.46088 12.17957 -0.080475 0.029066 -0.098665 2.63791 5.65983 8.40368 0.074644 0.025574 -0.125768 0.21787 6.29261 7.66720 -0.042501 0.054210 -0.122975 9.11754 5.32854 15.85213 -0.011953 -0.081595 0.118141 5.37499 9.65934 2.45523 0.015121 -0.011829 -0.027684 5.54627 0.81586 10.35004 0.103755 -0.026018 0.162929 7.90330 1.93310 6.01566 -0.026770 0.053049 -0.024818 7.60821 1.95124 13.01974 0.016610 -0.015914 -0.004390 6.27660 2.34148 2.54339 -0.007373 0.005250 -0.026274 6.35765 3.19769 9.61702 0.073262 -0.083731 0.115198 8.50401 4.36893 6.64983 -0.005539 -0.120580 -0.098856 8.90439 4.19475 13.73855 -0.057709 -0.040621 -0.057402 9.43985 3.24281 4.36181 0.088270 -0.023734 -0.057204 9.16057 3.21527 11.41894 1.102000 -0.284778 -1.797307 6.91752 3.98328 4.56456 -0.078319 0.018043 -0.047288 6.81629 4.26063 12.06031 -0.020072 0.017305 -0.053451 7.33201 0.98390 8.43668 -0.059517 0.019779 0.005869 6.51076 0.92914 15.26255 0.024027 0.013122 0.030500 4.89063 1.84584 7.92346 0.029921 0.005287 0.009766 3.84904 1.43723 15.54309 0.057598 0.019187 0.045285 5.33828 4.79881 2.48351 -0.003985 0.011342 -0.051599 5.66636 5.67604 10.26968 -0.156954 0.072480 -0.390079 7.98832 6.81285 5.89714 -0.033739 0.063425 -0.057523 8.02040 7.01025 13.74972 -0.025010 0.007882 -0.051855 6.31671 7.20436 2.52549 0.003442 -0.000686 -0.023154 6.25662 8.12866 9.63391 0.008499 0.080628 -0.125977 8.60621 9.23844 6.60336 0.010577 -0.063781 -0.050215 8.62717 9.53471 13.90064 -0.017333 0.025755 -0.012568 9.53717 8.16664 4.29089 0.090050 -0.016136 -0.045627 9.06503 8.10797 11.39279 -0.848386 0.198719 1.791455 7.01990 8.89665 4.49628 -0.085276 0.050002 -0.063648 6.69544 8.85747 12.17159 -0.016054 0.003027 -0.056804 7.50172 6.09504 8.43550 0.010628 -0.019307 -0.075853 6.59061 5.53563 15.55237 -0.287149 0.101825 -0.154571 5.00684 6.67406 7.83667 -0.033126 0.014081 -0.115092 3.89498 5.99756 15.80199 -0.639803 2.815840 2.777055 5.53969 3.23284 16.43084 -0.380947 -0.275935 -0.115040 5.31239 2.70919 13.78098 0.058611 0.034394 0.018569 8.10309 7.62597 16.38404 0.012711 -0.006850 0.007056 1.17837 3.55411 15.73777 -0.044763 -0.017646 0.015138 1.55958 6.34539 14.55991 -0.079985 0.002320 -0.119038 7.41041 4.21472 17.73380 0.454144 -1.737599 0.891827 5.12629 5.61686 18.08085 0.349275 -0.596291 -5.873041 0.94317 1.12583 2.52410 0.002114 -0.018270 -0.003630 1.88421 2.93589 1.71068 0.008579 -0.015839 0.008982 0.87289 5.99837 2.57787 0.007926 0.003237 0.002291 1.98471 7.71363 1.67129 0.000758 -0.011193 0.023488 5.71013 0.85173 2.54231 0.004648 -0.013612 -0.018497 6.65283 2.60701 1.68821 0.004807 -0.011243 0.012752 5.71277 5.72099 2.54868 0.014200 0.014900 0.001891 6.70632 7.45709 1.67235 0.009062 -0.015166 0.018413 5.98029 2.27820 13.20402 0.009152 -0.013218 0.002814 0.79189 0.18395 14.48531 0.033985 0.007210 0.014078 7.50606 8.38763 16.29463 -0.009622 0.003752 0.009735 1.41717 2.60272 15.75321 0.013325 -0.004845 -0.007419 1.02947 6.01809 15.31432 0.057824 0.031698 -0.018767 8.11441 4.80128 17.93128 1.338907 1.172153 0.383542 5.40705 5.39679 18.91822 1.316907 -1.020834 3.640514 3.62846 6.78195 16.52584 0.958194 -3.059367 -2.849242 ----------------------------------------------------------------------------------- total drift: -0.033657 -0.020108 0.004013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.6444999693 eV energy without entropy= -845.6760374731 energy(sigma->0) = -845.65501247 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.984 0.501 2.115 4 0.627 0.983 0.503 2.113 5 0.623 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.608 0.931 0.473 2.011 8 0.620 0.983 0.518 2.120 9 0.619 0.978 0.513 2.111 10 0.632 0.991 0.505 2.127 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.121 13 0.619 0.975 0.508 2.102 14 0.628 1.000 0.528 2.156 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.983 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.938 0.462 2.018 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.599 0.891 0.432 1.922 29 0.622 0.947 0.465 2.034 30 0.626 0.976 0.496 2.098 31 0.620 0.938 0.460 2.018 32 1.239 2.973 0.009 4.221 33 1.232 2.999 0.005 4.237 34 1.235 2.987 0.006 4.228 35 1.235 2.983 0.006 4.223 36 1.238 2.972 0.010 4.220 37 1.234 3.001 0.006 4.240 38 1.233 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 2.978 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.237 3.009 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.973 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.239 2.990 0.006 4.235 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.236 2.989 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.242 2.951 0.006 4.199 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.998 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.972 0.010 4.220 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.232 3.005 0.005 4.242 76 1.241 2.952 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.242 2.973 0.007 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.228 2.965 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 87 1.229 3.009 0.004 4.243 88 1.237 2.959 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.973 0.007 4.219 93 1.231 3.007 0.005 4.243 94 1.245 2.901 0.008 4.154 95 1.230 3.008 0.005 4.243 96 1.247 2.980 0.011 4.238 97 1.243 2.955 0.011 4.209 98 1.247 2.953 0.011 4.212 99 1.242 2.963 0.010 4.215 100 1.242 3.007 0.012 4.261 101 1.254 2.902 0.012 4.167 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.163 0.007 0.001 0.170 116 0.178 0.008 0.001 0.186 117 0.121 0.003 0.000 0.124 -------------------------------------------------- tot 108.16 239.28 16.11 363.54 total amount of memory used by VASP MPI-rank0 426154. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12088. 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): 1260.545 User time (sec): 954.046 System time (sec): 306.499 Elapsed time (sec): 1262.332 Maximum memory used (kb): 966716. Average memory used (kb): N/A Minor page faults: 449327 Major page faults: 0 Voluntary context switches: 64004