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 19:49:53 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 1.63 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 0.215 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- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.936 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 0.148 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 0.616 0.675- 117 1.09 10 1.63 95 0.568 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 1.63 100 0.760 0.432 0.757- 115 0.94 31 1.59 101 0.526 0.576 0.772- 116 0.92 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 0.92 117 0.372 0.696 0.705- 94 1.09 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 0.304390980 0.089527340 0.609454420 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340242570 0.350645290 0.537163520 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318136280 0.597885810 0.614118400 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339196520 0.841248180 0.538640110 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812447330 0.121875510 0.616509260 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831539590 0.353804120 0.536189860 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.816176360 0.657482340 0.652988310 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834475230 0.856502050 0.545184880 0.964293990 0.388819140 0.650556680 0.545382480 0.215494930 0.653417020 0.631765940 0.478003100 0.719918530 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.308059420 0.188625300 0.552957880 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353318500 0.441625420 0.595561100 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191139740 0.405746890 0.514705330 0.260968990 0.073721060 0.356579720 0.150848010 0.076028640 0.636768160 0.007642540 0.148162020 0.336411780 0.895848860 0.231362260 0.657430720 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374009420 0.687937210 0.559897540 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371470800 0.942801400 0.592206540 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180541960 0.868285590 0.519874820 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.935658070 0.546815430 0.676648800 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780790730 0.200241960 0.555741930 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.913808000 0.430473480 0.586420810 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699518670 0.437241520 0.514786180 0.752439570 0.100971920 0.360115750 0.668160950 0.095357110 0.651475370 0.501895550 0.189427200 0.338209490 0.395008130 0.147500730 0.663449720 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823099560 0.719417800 0.586896530 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885353930 0.978490750 0.593342310 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687117600 0.908985030 0.519536010 0.769855280 0.625497020 0.360065400 0.676315600 0.568111160 0.663824460 0.513820880 0.684917630 0.334504850 0.399663000 0.615760760 0.674622810 0.568467590 0.331752740 0.701327120 0.545178280 0.278016020 0.588227830 0.831567250 0.782599720 0.699344420 0.120924410 0.364737640 0.671762640 0.160051970 0.651179530 0.621486140 0.760398920 0.432456320 0.756999020 0.525969020 0.576469440 0.771547520 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 0.613722360 0.233786330 0.563601870 0.081270670 0.018871260 0.618300720 0.770295620 0.860765560 0.695527850 0.145442010 0.267104560 0.672422330 0.105676820 0.617595580 0.653695260 0.832753490 0.492889320 0.765411460 0.554928800 0.553821300 0.807668840 0.372423160 0.695682580 0.705322360 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 0.30439098 0.08952734 0.60945442 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34024257 0.35064529 0.53716352 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31813628 0.59788581 0.61411840 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33919652 0.84124818 0.53864011 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81244733 0.12187551 0.61650926 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83153959 0.35380412 0.53618986 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81617636 0.65748234 0.65298831 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83447523 0.85650205 0.54518488 0.96429399 0.38881914 0.65055668 0.54538248 0.21549493 0.65341702 0.63176594 0.47800310 0.71991853 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30805942 0.18862530 0.55295788 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35331850 0.44162542 0.59556110 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19113974 0.40574689 0.51470533 0.26096899 0.07372106 0.35657972 0.15084801 0.07602864 0.63676816 0.00764254 0.14816202 0.33641178 0.89584886 0.23136226 0.65743072 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37400942 0.68793721 0.55989754 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37147080 0.94280140 0.59220654 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18054196 0.86828559 0.51987482 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93565807 0.54681543 0.67664880 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78079073 0.20024196 0.55574193 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91380800 0.43047348 0.58642081 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69951867 0.43724152 0.51478618 0.75243957 0.10097192 0.36011575 0.66816095 0.09535711 0.65147537 0.50189555 0.18942720 0.33820949 0.39500813 0.14750073 0.66344972 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82309956 0.71941780 0.58689653 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88535393 0.97849075 0.59334231 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68711760 0.90898503 0.51953601 0.76985528 0.62549702 0.36006540 0.67631560 0.56811116 0.66382446 0.51382088 0.68491763 0.33450485 0.39966300 0.61576076 0.67462281 0.56846759 0.33175274 0.70132712 0.54517828 0.27801602 0.58822783 0.83156725 0.78259972 0.69934442 0.12092441 0.36473764 0.67176264 0.16005197 0.65117953 0.62148614 0.76039892 0.43245632 0.75699902 0.52596902 0.57646944 0.77154752 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 0.61372236 0.23378633 0.56360187 0.08127067 0.01887126 0.61830072 0.77029562 0.86076556 0.69552785 0.14544201 0.26710456 0.67242233 0.10567682 0.61759558 0.65369526 0.83275349 0.49288932 0.76541146 0.55492880 0.55382130 0.80766884 0.37242316 0.69568258 0.70532236 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96608311 0.87238305 14.27810313 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31543248 3.41679991 12.58449505 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.10002172 5.82599066 14.38736936 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30523943 8.19739147 12.61908813 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91674677 1.18759397 14.44338166 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10278786 3.44758056 12.56168446 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.95308363 6.40671832 15.29800117 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13139367 8.34603006 12.77241691 9.39638921 3.78877812 15.24103372 5.31438141 2.09985156 15.30804485 6.15612948 4.65781517 16.86602095 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 3.00182957 1.83802528 12.95452027 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44284853 4.30333941 13.95261487 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86252679 3.95372754 12.05835177 2.54296535 0.71836160 8.35383557 1.46991128 0.74084740 14.91800069 0.07447136 1.44373813 7.88134753 8.72943796 2.25446790 15.40207653 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64446747 6.70348031 13.11710040 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.61973035 9.18695854 13.87402531 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75925863 8.46085264 12.17946092 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.11735164 5.32834453 15.85231156 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60827473 1.95122174 13.01974410 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90443757 4.19467134 13.73847908 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81633377 4.26062129 12.06024589 7.33201195 0.98390270 8.43667655 6.51077411 0.92919019 15.26255650 4.89063085 1.84583925 7.92346370 3.84908562 1.43729431 15.54308774 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02054550 7.01023726 13.74962410 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62717201 9.53472699 13.90063377 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69549377 8.85744101 12.17152339 7.50171620 6.09504312 8.43549697 6.59023563 5.53585694 15.55186703 5.00683508 6.67405656 7.83667258 3.89444416 6.00016989 15.80484731 5.53933011 3.23270486 16.43046734 5.31239162 2.70907706 13.78081337 8.10305739 7.62590210 16.38401728 1.17832615 3.55412028 15.73784017 1.55959761 6.34530172 14.55997841 7.40957040 4.21399277 17.73473080 5.12521044 5.61730269 18.07556840 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 5.98030707 2.27808881 13.20388426 0.79192742 0.18388760 14.48535141 7.50600702 8.38757506 16.29460390 1.41723349 2.60275231 15.75329517 1.02974875 6.01804896 15.31456337 8.11461649 4.80287126 17.93181475 5.40740380 5.39661197 18.92180713 3.62901045 6.77895368 16.52406655 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 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) : 0.4235347E+04 (-0.2386207E+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 = 46180.88073879 -Hartree energ DENC = -76288.30305723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.74340105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01007053 eigenvalues EBANDS = -1930.04448325 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.34658629 eV energy without entropy = 4235.33651576 energy(sigma->0) = 4235.34322945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4661388E+04 (-0.4560985E+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 = 46180.88073879 -Hartree energ DENC = -76288.30305723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.74340105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00875890 eigenvalues EBANDS = -6591.43089886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.04114095 eV energy without entropy = -426.04989985 energy(sigma->0) = -426.04406058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5160707E+03 (-0.5138293E+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 = 46180.88073879 -Hartree energ DENC = -76288.30305723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.74340105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01622225 eigenvalues EBANDS = -7107.50901832 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.11179706 eV energy without entropy = -942.12801931 energy(sigma->0) = -942.11720448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1238201E+02 (-0.1233678E+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 = 46180.88073879 -Hartree energ DENC = -76288.30305723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.74340105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01602375 eigenvalues EBANDS = -7119.89083379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.49381103 eV energy without entropy = -954.50983478 energy(sigma->0) = -954.49915228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4087978E+00 (-0.4082735E+00) number of electron 560.0000435 magnetization augmentation part 51.8809133 magnetization Broyden mixing: rms(total) = 0.81269E+01 rms(broyden)= 0.81213E+01 rms(prec ) = 0.84393E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -76288.30305723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.74340105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01590369 eigenvalues EBANDS = -7120.29951155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.90260885 eV energy without entropy = -954.91851253 energy(sigma->0) = -954.90791007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082110E+03 (-0.4712750E+02) number of electron 560.0000366 magnetization augmentation part 42.2217033 magnetization Broyden mixing: rms(total) = 0.37688E+01 rms(broyden)= 0.37665E+01 rms(prec ) = 0.38018E+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 = 46180.88073879 -Hartree energ DENC = -77604.37338732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.63621478 PAW double counting = 45898.62787006 -45501.99411974 entropy T*S EENTRO = 0.01169044 eigenvalues EBANDS = -5756.19782200 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.69164400 eV energy without entropy = -846.70333444 energy(sigma->0) = -846.69554081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4927507E+00 (-0.1446360E+01) number of electron 560.0000364 magnetization augmentation part 41.5451869 magnetization Broyden mixing: rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.14906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.2759 1.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -77819.92104884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.67921636 PAW double counting = 65544.86006626 -65147.88169226 entropy T*S EENTRO = 0.01179654 eigenvalues EBANDS = -5551.54514115 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19889331 eV energy without entropy = -846.21068985 energy(sigma->0) = -846.20282549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3660401E+00 (-0.9540274E-01) number of electron 560.0000367 magnetization augmentation part 41.7575921 magnetization Broyden mixing: rms(total) = 0.59863E+00 rms(broyden)= 0.59861E+00 rms(prec ) = 0.61683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0856 1.0856 2.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -77925.48585522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.62748007 PAW double counting = 75528.15115740 -75131.22459733 entropy T*S EENTRO = 0.01337679 eigenvalues EBANDS = -5449.51232468 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.83285318 eV energy without entropy = -845.84622998 energy(sigma->0) = -845.83731211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7815259E-01 (-0.4294571E-01) number of electron 560.0000366 magnetization augmentation part 41.6829125 magnetization Broyden mixing: rms(total) = 0.87907E-01 rms(broyden)= 0.87858E-01 rms(prec ) = 0.10131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 2.5190 1.3793 1.0334 1.0334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78062.03770958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56765975 PAW double counting = 83451.36042648 -83055.00186379 entropy T*S EENTRO = 0.01466421 eigenvalues EBANDS = -5318.25578744 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.75470059 eV energy without entropy = -845.76936481 energy(sigma->0) = -845.75958866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6837873E-02 (-0.6724532E-02) number of electron 560.0000366 magnetization augmentation part 41.6433634 magnetization Broyden mixing: rms(total) = 0.60081E-01 rms(broyden)= 0.60036E-01 rms(prec ) = 0.72223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 2.5503 1.6204 1.0200 1.0200 0.6848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78089.51511219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09385086 PAW double counting = 82984.19235958 -82587.79313283 entropy T*S EENTRO = 0.01930176 eigenvalues EBANDS = -5291.34303969 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74786272 eV energy without entropy = -845.76716448 energy(sigma->0) = -845.75429664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.1070029E-01 (-0.9052992E-03) number of electron 560.0000366 magnetization augmentation part 41.6558452 magnetization Broyden mixing: rms(total) = 0.46771E-01 rms(broyden)= 0.46649E-01 rms(prec ) = 0.60517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 2.5435 1.6534 1.0112 1.0112 0.7754 0.7754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78104.96293007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.22167844 PAW double counting = 82778.17124916 -82381.68793523 entropy T*S EENTRO = 0.02859349 eigenvalues EBANDS = -5276.10572801 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73716243 eV energy without entropy = -845.76575592 energy(sigma->0) = -845.74669359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.5262426E-02 (-0.9044284E-03) number of electron 560.0000366 magnetization augmentation part 41.6554535 magnetization Broyden mixing: rms(total) = 0.53783E-01 rms(broyden)= 0.53451E-01 rms(prec ) = 0.62876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 2.5243 2.1935 1.0335 1.0335 0.9608 0.9608 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78113.56153933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26850844 PAW double counting = 82683.65363578 -82287.15078500 entropy T*S EENTRO = 0.03267394 eigenvalues EBANDS = -5267.57230362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73190000 eV energy without entropy = -845.76457395 energy(sigma->0) = -845.74279132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5642694E-02 (-0.4823087E-03) number of electron 560.0000366 magnetization augmentation part 41.6555322 magnetization Broyden mixing: rms(total) = 0.59717E-01 rms(broyden)= 0.59632E-01 rms(prec ) = 0.67666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 2.5133 2.5133 1.0834 1.0834 0.9490 0.9490 0.4890 0.4890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78131.31978662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39307610 PAW double counting = 82463.52745285 -82066.97200838 entropy T*S EENTRO = 0.03710125 eigenvalues EBANDS = -5249.99000229 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72625731 eV energy without entropy = -845.76335856 energy(sigma->0) = -845.73862439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.5098584E-02 (-0.7259488E-03) number of electron 560.0000367 magnetization augmentation part 41.6589751 magnetization Broyden mixing: rms(total) = 0.22483E-01 rms(broyden)= 0.22209E-01 rms(prec ) = 0.30027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 2.6287 2.5491 1.1204 1.1204 0.9530 0.7924 0.5949 0.5949 0.3421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78143.70310022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44965150 PAW double counting = 82402.53970039 -82005.95717969 entropy T*S EENTRO = 0.04199808 eigenvalues EBANDS = -5237.69013856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72115873 eV energy without entropy = -845.76315680 energy(sigma->0) = -845.73515809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.9587584E-03 (-0.3321069E-03) number of electron 560.0000367 magnetization augmentation part 41.6598881 magnetization Broyden mixing: rms(total) = 0.21721E-01 rms(broyden)= 0.21641E-01 rms(prec ) = 0.29694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1451 2.6971 2.5331 0.5362 1.1254 1.1254 0.9574 0.7224 0.7224 0.6014 0.4305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78151.74912293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47849135 PAW double counting = 82392.61950221 -81996.02598353 entropy T*S EENTRO = 0.04970279 eigenvalues EBANDS = -5229.69069964 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72019997 eV energy without entropy = -845.76990276 energy(sigma->0) = -845.73676756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.7484936E-03 (-0.1325011E-03) number of electron 560.0000367 magnetization augmentation part 41.6598003 magnetization Broyden mixing: rms(total) = 0.20719E-01 rms(broyden)= 0.20715E-01 rms(prec ) = 0.28372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 2.7057 2.5460 0.9641 1.1146 1.1146 0.9182 0.9182 0.6285 0.6285 0.4067 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78150.72220242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47811526 PAW double counting = 82380.99394308 -81984.39894570 entropy T*S EENTRO = 0.04622392 eigenvalues EBANDS = -5230.71599238 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72094846 eV energy without entropy = -845.76717238 energy(sigma->0) = -845.73635644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) :-0.5120480E-03 (-0.5001933E-04) number of electron 560.0000367 magnetization augmentation part 41.6591236 magnetization Broyden mixing: rms(total) = 0.18822E-01 rms(broyden)= 0.18814E-01 rms(prec ) = 0.26292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 1.6819 2.8744 2.5084 1.3640 0.9584 0.9584 1.0371 1.0371 0.7300 0.7300 0.4664 0.4664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78150.85110465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48307265 PAW double counting = 82384.33080858 -81987.73478422 entropy T*S EENTRO = 0.04329890 eigenvalues EBANDS = -5230.59066155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72146051 eV energy without entropy = -845.76475941 energy(sigma->0) = -845.73589348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4317 total energy-change (2. order) :-0.2984440E-02 (-0.3265257E-03) number of electron 560.0000367 magnetization augmentation part 41.6581549 magnetization Broyden mixing: rms(total) = 0.16274E-01 rms(broyden)= 0.16182E-01 rms(prec ) = 0.20494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 2.0034 3.1770 2.5133 1.7606 1.1194 1.1194 1.0096 1.0096 0.9612 0.7018 0.7018 0.4543 0.4543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78158.93875113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51537445 PAW double counting = 82448.78936520 -82052.17724400 entropy T*S EENTRO = 0.03406238 eigenvalues EBANDS = -5222.54516163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72444495 eV energy without entropy = -845.75850733 energy(sigma->0) = -845.73579908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) :-0.5261621E-02 (-0.7985664E-03) number of electron 560.0000367 magnetization augmentation part 41.6568218 magnetization Broyden mixing: rms(total) = 0.23388E-01 rms(broyden)= 0.23343E-01 rms(prec ) = 0.25755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 3.5235 2.1899 2.5183 2.0683 1.1445 1.1445 1.0545 1.0545 0.9404 0.7561 0.7561 0.4545 0.4545 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78166.56711863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54416211 PAW double counting = 82500.42421228 -82103.80521391 entropy T*S EENTRO = 0.02798215 eigenvalues EBANDS = -5214.95164035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72970657 eV energy without entropy = -845.75768872 energy(sigma->0) = -845.73903395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3903 total energy-change (2. order) :-0.5506980E-02 (-0.4534461E-03) number of electron 560.0000367 magnetization augmentation part 41.6568797 magnetization Broyden mixing: rms(total) = 0.32951E-01 rms(broyden)= 0.32932E-01 rms(prec ) = 0.35857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2855 3.4848 2.3374 2.5265 1.9872 1.1839 1.1839 1.0603 1.0603 0.9720 0.7455 0.7455 0.4568 0.4568 0.5410 0.5410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78168.50411479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55066339 PAW double counting = 82519.83650119 -82123.21690186 entropy T*S EENTRO = 0.02537640 eigenvalues EBANDS = -5213.02464766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73521355 eV energy without entropy = -845.76058995 energy(sigma->0) = -845.74367235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2341981E-02 (-0.6343716E-03) number of electron 560.0000367 magnetization augmentation part 41.6566592 magnetization Broyden mixing: rms(total) = 0.43653E-01 rms(broyden)= 0.43651E-01 rms(prec ) = 0.46963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 3.4721 2.3243 2.5186 1.9592 1.1925 1.1925 1.0591 1.0591 0.9645 0.7409 0.7409 0.6182 0.6182 0.4560 0.4560 0.0929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78167.80768678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55075175 PAW double counting = 82522.57933722 -82125.95922214 entropy T*S EENTRO = 0.02502230 eigenvalues EBANDS = -5213.72366766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73755553 eV energy without entropy = -845.76257783 energy(sigma->0) = -845.74589630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1950585E-03 (-0.5213908E-04) number of electron 560.0000367 magnetization augmentation part 41.6568184 magnetization Broyden mixing: rms(total) = 0.45366E-01 rms(broyden)= 0.45366E-01 rms(prec ) = 0.48600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 3.4744 2.3171 2.5199 1.9553 1.1960 1.1960 1.0582 1.0582 0.9652 0.7448 0.7448 0.6140 0.6140 0.4562 0.4562 0.1854 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78167.93934985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55137852 PAW double counting = 82521.96239746 -82125.34354561 entropy T*S EENTRO = 0.02500559 eigenvalues EBANDS = -5213.59154647 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73775059 eV energy without entropy = -845.76275618 energy(sigma->0) = -845.74608579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) : 0.2897686E-03 (-0.1918465E-05) number of electron 560.0000367 magnetization augmentation part 41.6570319 magnetization Broyden mixing: rms(total) = 0.44559E-01 rms(broyden)= 0.44559E-01 rms(prec ) = 0.47714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 3.9760 2.5473 1.4725 1.4725 1.8270 1.8270 1.1029 1.1029 1.1228 1.0681 0.7294 0.7294 0.8579 0.8579 0.7041 0.7041 0.4551 0.4551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78168.44587459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55117573 PAW double counting = 82517.22209496 -82120.60574103 entropy T*S EENTRO = 0.02511121 eigenvalues EBANDS = -5213.08213688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73746082 eV energy without entropy = -845.76257203 energy(sigma->0) = -845.74583123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4740 total energy-change (2. order) : 0.5047407E-02 (-0.1240325E-02) number of electron 560.0000367 magnetization augmentation part 41.6588627 magnetization Broyden mixing: rms(total) = 0.35495E-01 rms(broyden)= 0.35459E-01 rms(prec ) = 0.37858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 4.1554 1.4925 1.4925 2.5325 2.2860 1.1488 1.1488 1.1418 1.1418 0.9259 0.9359 0.9359 0.7035 0.7035 0.7085 0.7085 0.4559 0.4559 0.4181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78177.35754474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56778308 PAW double counting = 82471.60119010 -82075.01415901 entropy T*S EENTRO = 0.03528265 eigenvalues EBANDS = -5204.16287529 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73241342 eV energy without entropy = -845.76769607 energy(sigma->0) = -845.74417430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2397063E-03 (-0.1209340E-02) number of electron 560.0000367 magnetization augmentation part 41.6562740 magnetization Broyden mixing: rms(total) = 0.32752E-01 rms(broyden)= 0.32718E-01 rms(prec ) = 0.35077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 4.4089 2.5665 2.4226 1.5212 1.5212 1.1059 1.1059 1.0365 1.0365 0.8813 0.8813 0.9214 0.7960 0.7960 0.6222 0.6222 0.4550 0.4550 0.6088 0.6088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78180.58836532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57635904 PAW double counting = 82491.46141304 -82094.87419805 entropy T*S EENTRO = 0.04058208 eigenvalues EBANDS = -5200.94635369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73265312 eV energy without entropy = -845.77323520 energy(sigma->0) = -845.74618048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4403986E-03 (-0.1147985E-03) number of electron 560.0000367 magnetization augmentation part 41.6570230 magnetization Broyden mixing: rms(total) = 0.32747E-01 rms(broyden)= 0.32738E-01 rms(prec ) = 0.35450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 4.7175 1.5476 1.5476 2.5789 2.4660 0.9822 0.9822 1.0045 1.0045 1.1073 1.1073 0.9559 0.9559 0.8855 0.7044 0.7044 0.7031 0.7031 0.4552 0.4552 0.4258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78181.87799717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57361326 PAW double counting = 82495.63508625 -82099.04562296 entropy T*S EENTRO = 0.04305932 eigenvalues EBANDS = -5199.65826119 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73221272 eV energy without entropy = -845.77527204 energy(sigma->0) = -845.74656583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4434 total energy-change (2. order) : 0.1843629E-02 (-0.6976891E-04) number of electron 560.0000367 magnetization augmentation part 41.6573563 magnetization Broyden mixing: rms(total) = 0.35206E-01 rms(broyden)= 0.35193E-01 rms(prec ) = 0.38080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 4.7160 1.5503 1.5503 2.5773 2.4703 1.0048 1.0048 1.0025 1.0025 1.1115 1.1115 0.9670 0.9670 0.8888 0.6960 0.6960 0.7036 0.7036 0.4552 0.4552 0.4045 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78184.58226884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57521701 PAW double counting = 82492.97670954 -82096.39024820 entropy T*S EENTRO = 0.04919364 eigenvalues EBANDS = -5196.95688202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73036909 eV energy without entropy = -845.77956274 energy(sigma->0) = -845.74676697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.9079971E-03 (-0.1056826E-03) number of electron 560.0000367 magnetization augmentation part 41.6571223 magnetization Broyden mixing: rms(total) = 0.31455E-01 rms(broyden)= 0.31447E-01 rms(prec ) = 0.33723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 4.7117 1.5501 1.5501 2.5808 2.4654 0.9993 0.9993 0.9993 0.9993 1.1116 1.1116 0.9640 0.9640 0.8874 0.6928 0.6928 0.7057 0.7057 0.4552 0.4552 0.4177 0.1336 0.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78185.55934098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57582191 PAW double counting = 82492.00610685 -82095.42081980 entropy T*S EENTRO = 0.05198174 eigenvalues EBANDS = -5195.98112059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72946110 eV energy without entropy = -845.78144284 energy(sigma->0) = -845.74678834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.8814127E-04 (-0.3839804E-04) number of electron 560.0000367 magnetization augmentation part 41.6570118 magnetization Broyden mixing: rms(total) = 0.29380E-01 rms(broyden)= 0.29379E-01 rms(prec ) = 0.31766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 4.7843 2.5576 2.5035 1.5466 1.5466 1.0078 1.0078 0.9933 0.9933 1.1005 1.1005 0.9917 0.9917 0.8529 0.6983 0.6983 0.6964 0.6964 0.4582 0.4582 0.4551 0.4551 0.3934 0.3934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78185.43544441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57577362 PAW double counting = 82491.16747438 -82094.58192002 entropy T*S EENTRO = 0.05202254 eigenvalues EBANDS = -5196.10536512 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72954924 eV energy without entropy = -845.78157177 energy(sigma->0) = -845.74689008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.5799405E-03 (-0.1817898E-04) number of electron 560.0000367 magnetization augmentation part 41.6569994 magnetization Broyden mixing: rms(total) = 0.31408E-01 rms(broyden)= 0.31405E-01 rms(prec ) = 0.34154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1868 4.8467 2.5314 2.5314 1.5565 1.5565 0.8228 0.8228 1.1346 1.1346 1.1373 1.1373 1.0853 1.0853 0.9813 0.9813 0.8556 0.7899 0.7899 0.7242 0.7242 0.5172 0.5172 0.4554 0.4554 0.4965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78184.93431073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57530412 PAW double counting = 82495.18468634 -82098.59773965 entropy T*S EENTRO = 0.05078342 eigenvalues EBANDS = -5196.60676245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73012918 eV energy without entropy = -845.78091260 energy(sigma->0) = -845.74705699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4074 total energy-change (2. order) :-0.1035579E-02 (-0.4912597E-04) number of electron 560.0000367 magnetization augmentation part 41.6567962 magnetization Broyden mixing: rms(total) = 0.36320E-01 rms(broyden)= 0.36315E-01 rms(prec ) = 0.39662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 4.9674 2.5414 2.5414 1.5554 1.5554 1.6620 1.6620 0.8456 0.8456 1.0187 1.0187 1.0716 1.0716 1.0101 1.0101 0.8463 0.7366 0.7366 0.7399 0.7399 0.5622 0.5622 0.4554 0.4554 0.4925 0.4925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78184.67437127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57721793 PAW double counting = 82504.20910720 -82107.62023397 entropy T*S EENTRO = 0.05107486 eigenvalues EBANDS = -5196.87186930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73116476 eV energy without entropy = -845.78223962 energy(sigma->0) = -845.74818971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5932777E-03 (-0.1555813E-04) number of electron 560.0000367 magnetization augmentation part 41.6571390 magnetization Broyden mixing: rms(total) = 0.41876E-01 rms(broyden)= 0.41870E-01 rms(prec ) = 0.45799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1583 4.9680 2.5455 2.5455 1.5557 1.5557 1.6642 1.6642 0.8521 0.8521 1.0087 1.0087 1.0725 1.0725 1.0079 1.0079 0.8497 0.7270 0.7270 0.7334 0.7334 0.5670 0.5670 0.4555 0.4555 0.4713 0.4713 0.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78185.40439699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57866695 PAW double counting = 82511.67236485 -82115.08204173 entropy T*S EENTRO = 0.05631373 eigenvalues EBANDS = -5196.14938807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73057148 eV energy without entropy = -845.78688521 energy(sigma->0) = -845.74934272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2304250E-03 (-0.4427837E-04) number of electron 560.0000367 magnetization augmentation part 41.6572221 magnetization Broyden mixing: rms(total) = 0.40867E-01 rms(broyden)= 0.40867E-01 rms(prec ) = 0.44643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 5.0324 2.5423 2.5423 1.5543 1.5543 1.5128 1.5128 0.8146 0.8146 1.1057 1.1057 0.6284 1.0695 1.0695 0.9649 0.9649 0.8476 0.7949 0.7949 0.7389 0.7389 0.5800 0.5800 0.4551 0.4551 0.4598 0.4443 0.4443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78185.42900283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57788582 PAW double counting = 82511.19040174 -82114.59881984 entropy T*S EENTRO = 0.05522548 eigenvalues EBANDS = -5196.12440204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73080190 eV energy without entropy = -845.78602738 energy(sigma->0) = -845.74921040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.7676782E-03 ( 0.9285030E-05) number of electron 560.0000367 magnetization augmentation part 41.6571432 magnetization Broyden mixing: rms(total) = 0.38533E-01 rms(broyden)= 0.38532E-01 rms(prec ) = 0.41866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 5.3296 2.0228 2.5702 2.5702 1.5619 1.5619 1.5284 1.5284 1.2747 1.2747 0.7954 0.7954 1.0705 1.0705 0.8747 0.8747 0.8977 0.8977 0.8040 0.6932 0.6932 0.6334 0.6334 0.4553 0.4553 0.5085 0.5085 0.5148 0.5148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78185.44402571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57739070 PAW double counting = 82505.65487635 -82109.06303238 entropy T*S EENTRO = 0.05171369 eigenvalues EBANDS = -5196.10640203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73156958 eV energy without entropy = -845.78328328 energy(sigma->0) = -845.74880748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 4668 total energy-change (2. order) : 0.5238430E-03 (-0.1056947E-03) number of electron 560.0000367 magnetization augmentation part 41.6572658 magnetization Broyden mixing: rms(total) = 0.29329E-01 rms(broyden)= 0.29320E-01 rms(prec ) = 0.31699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2554 5.8259 3.2211 2.7101 2.5474 1.5664 1.5664 1.5445 1.5445 1.2145 1.2145 0.7958 0.7958 1.1035 1.1035 0.8151 0.8151 0.9589 0.8565 0.8565 0.8284 0.8284 0.7077 0.7077 0.5546 0.5546 0.4553 0.4553 0.5179 0.4979 0.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.06818778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57357138 PAW double counting = 82495.18809487 -82098.59382250 entropy T*S EENTRO = 0.05025567 eigenvalues EBANDS = -5194.47886715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73104574 eV energy without entropy = -845.78130141 energy(sigma->0) = -845.74779763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3984 total energy-change (2. order) :-0.3250957E-03 (-0.2854202E-03) number of electron 560.0000367 magnetization augmentation part 41.6561560 magnetization Broyden mixing: rms(total) = 0.16958E-01 rms(broyden)= 0.16880E-01 rms(prec ) = 0.18423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 5.9915 3.5196 2.8961 2.5068 1.5621 1.5621 1.5132 1.5132 1.1913 1.1913 0.7999 0.7999 1.1235 1.1235 0.9355 0.9355 0.9071 0.7425 0.7425 0.7433 0.7433 0.7306 0.7306 0.5552 0.5552 0.5674 0.5674 0.4553 0.4553 0.4860 0.4860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.66276208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57363256 PAW double counting = 82487.24566479 -82090.64867018 entropy T*S EENTRO = 0.04868073 eigenvalues EBANDS = -5192.88582642 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73137084 eV energy without entropy = -845.78005156 energy(sigma->0) = -845.74759774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.6930616E-03 (-0.1414084E-03) number of electron 560.0000367 magnetization augmentation part 41.6566204 magnetization Broyden mixing: rms(total) = 0.18897E-01 rms(broyden)= 0.18881E-01 rms(prec ) = 0.20827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 5.9818 3.4531 2.8872 2.5071 1.5623 1.5623 1.5211 1.5211 1.1893 1.1893 0.7996 0.7996 1.1201 1.1201 0.7611 0.7611 0.9355 0.9355 0.9079 0.7379 0.7379 0.7312 0.7312 0.5537 0.5537 0.5672 0.5672 0.4552 0.4552 0.4852 0.4852 0.0633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.99630006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57197672 PAW double counting = 82486.45570714 -82089.85891637 entropy T*S EENTRO = 0.04721676 eigenvalues EBANDS = -5193.54965786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73206390 eV energy without entropy = -845.77928065 energy(sigma->0) = -845.74780282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1165113E-03 (-0.3267737E-04) number of electron 560.0000367 magnetization augmentation part 41.6565568 magnetization Broyden mixing: rms(total) = 0.20288E-01 rms(broyden)= 0.20288E-01 rms(prec ) = 0.22232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 5.9806 3.4468 2.8867 2.5072 1.5623 1.5623 1.5219 1.5219 1.1894 1.1894 0.7995 0.7995 1.1198 1.1198 0.7620 0.7620 0.9351 0.9351 0.9083 0.7380 0.7380 0.7313 0.7313 0.5536 0.5536 0.5675 0.5675 0.4552 0.4552 0.4849 0.4849 0.0844 0.0167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.04010864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57188119 PAW double counting = 82485.53697645 -82088.94026735 entropy T*S EENTRO = 0.04698005 eigenvalues EBANDS = -5193.50555190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73218041 eV energy without entropy = -845.77916046 energy(sigma->0) = -845.74784043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 2193 total energy-change (2. order) :-0.6797908E-04 (-0.1979411E-05) number of electron 560.0000367 magnetization augmentation part 41.6565923 magnetization Broyden mixing: rms(total) = 0.20343E-01 rms(broyden)= 0.20343E-01 rms(prec ) = 0.22330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1568 5.9841 3.2294 2.8924 2.5024 1.5640 1.5640 1.4990 1.4990 1.1987 1.1987 0.7979 0.7979 0.5137 1.1374 1.1374 0.7820 0.7820 0.9290 0.9290 0.9251 0.7225 0.7225 0.7304 0.7304 0.5501 0.5501 0.5576 0.5576 0.4552 0.4552 0.4811 0.4811 0.2369 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.01681930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57174999 PAW double counting = 82485.17545287 -82088.57859983 entropy T*S EENTRO = 0.04680848 eigenvalues EBANDS = -5193.52875038 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73224839 eV energy without entropy = -845.77905687 energy(sigma->0) = -845.74785121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) : 0.2221062E-03 (-0.9311701E-06) number of electron 560.0000367 magnetization augmentation part 41.6566023 magnetization Broyden mixing: rms(total) = 0.20531E-01 rms(broyden)= 0.20530E-01 rms(prec ) = 0.22426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1294 5.9802 3.1671 2.8917 2.5027 1.5645 1.5645 1.4999 1.4999 1.1989 1.1989 0.7977 0.7977 0.6200 1.1366 1.1366 0.9296 0.9296 0.9227 0.7814 0.7814 0.7238 0.7238 0.7308 0.7308 0.5497 0.5497 0.5581 0.5581 0.4552 0.4552 0.4822 0.4822 0.1139 0.2573 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.07302343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57199364 PAW double counting = 82485.92650078 -82089.33016470 entropy T*S EENTRO = 0.04740457 eigenvalues EBANDS = -5193.47264691 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73202628 eV energy without entropy = -845.77943085 energy(sigma->0) = -845.74782780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) : 0.1598290E-04 (-0.1457556E-05) number of electron 560.0000367 magnetization augmentation part 41.6565882 magnetization Broyden mixing: rms(total) = 0.20524E-01 rms(broyden)= 0.20524E-01 rms(prec ) = 0.22399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 6.0617 3.5494 2.9130 2.4985 1.5608 1.5608 1.5252 1.1983 1.1983 0.7985 0.7985 1.2774 1.1909 1.1909 0.6389 0.6389 0.9378 0.9336 0.9336 0.7811 0.7811 0.7018 0.7018 0.7300 0.7300 0.5528 0.5528 0.5637 0.5637 0.4552 0.4552 0.4843 0.4843 0.1740 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.06929250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57203280 PAW double counting = 82486.00735157 -82089.41105111 entropy T*S EENTRO = 0.04745952 eigenvalues EBANDS = -5193.47642035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73201030 eV energy without entropy = -845.77946982 energy(sigma->0) = -845.74783014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2277804E-03 ( 0.5942014E-08) number of electron 560.0000367 magnetization augmentation part 41.6565873 magnetization Broyden mixing: rms(total) = 0.20759E-01 rms(broyden)= 0.20758E-01 rms(prec ) = 0.22716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 6.2965 2.9591 2.5040 2.5040 2.4611 1.5544 1.5544 1.5705 1.5705 1.1247 1.1247 1.1414 1.1414 0.7941 0.7941 1.1114 1.1114 0.8822 0.8822 0.9897 0.9446 0.9446 0.7215 0.7215 0.5640 0.5640 0.5742 0.5742 0.6309 0.5729 0.5729 0.4553 0.4553 0.4892 0.4892 0.1815 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.03533039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57190528 PAW double counting = 82485.04571342 -82088.44939095 entropy T*S EENTRO = 0.04689233 eigenvalues EBANDS = -5193.50993755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73223808 eV energy without entropy = -845.77913041 energy(sigma->0) = -845.74786885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4488 total energy-change (2. order) : 0.9254596E-03 (-0.1534527E-04) number of electron 560.0000367 magnetization augmentation part 41.6567519 magnetization Broyden mixing: rms(total) = 0.22794E-01 rms(broyden)= 0.22787E-01 rms(prec ) = 0.25413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 6.3523 2.7700 2.7700 2.9389 1.5541 1.5541 2.4510 1.5069 1.5069 1.2139 1.2139 1.5115 0.7935 0.7935 1.2720 1.2720 1.2044 0.8766 0.8766 1.0264 0.9239 0.9239 0.5534 0.5534 0.6945 0.6945 0.6802 0.6802 0.5751 0.5751 0.5550 0.5550 0.4553 0.4553 0.4872 0.4872 0.1785 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.49862213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57289143 PAW double counting = 82492.36743755 -82095.76797886 entropy T*S EENTRO = 0.05085409 eigenvalues EBANDS = -5194.05380447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73131262 eV energy without entropy = -845.78216671 energy(sigma->0) = -845.74826398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 4515 total energy-change (2. order) : 0.2674224E-02 ( 0.8928021E-05) number of electron 560.0000368 magnetization augmentation part 41.6566392 magnetization Broyden mixing: rms(total) = 0.27185E-01 rms(broyden)= 0.27146E-01 rms(prec ) = 0.31939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 6.3291 2.7936 2.7936 2.9375 1.5541 1.5541 2.4487 1.5574 1.5574 1.2012 1.2012 1.5170 0.7934 0.7934 1.2650 1.2650 1.1971 0.8717 0.8717 1.0262 0.9312 0.9312 0.5532 0.5532 0.6911 0.6911 0.6688 0.6688 0.5761 0.5761 0.5561 0.5561 0.4553 0.4553 0.4851 0.4851 0.0583 0.1783 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.74159901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57751274 PAW double counting = 82492.65217775 -82096.05430303 entropy T*S EENTRO = 0.06363254 eigenvalues EBANDS = -5193.82396916 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72863839 eV energy without entropy = -845.79227094 energy(sigma->0) = -845.74984924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.7262560E-04 (-0.1915200E-03) number of electron 560.0000368 magnetization augmentation part 41.6563334 magnetization Broyden mixing: rms(total) = 0.25780E-01 rms(broyden)= 0.25777E-01 rms(prec ) = 0.30781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1465 6.3351 2.7901 2.7901 2.9375 2.4472 1.5541 1.5541 1.5589 1.5589 1.2008 1.2008 1.5154 0.7934 0.7934 1.2659 1.2659 1.2067 0.8717 0.8717 1.0217 0.9329 0.9329 0.5523 0.5523 0.6906 0.6906 0.6696 0.6696 0.5759 0.5759 0.5553 0.5553 0.4553 0.4553 0.4858 0.4858 0.0164 0.0809 0.1781 0.2142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.71684205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57754526 PAW double counting = 82492.68604647 -82096.08821364 entropy T*S EENTRO = 0.06455882 eigenvalues EBANDS = -5193.84957041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72856577 eV energy without entropy = -845.79312459 energy(sigma->0) = -845.75008538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 2958 total energy-change (2. order) : 0.3944295E-04 (-0.4324386E-05) number of electron 560.0000368 magnetization augmentation part 41.6563439 magnetization Broyden mixing: rms(total) = 0.25597E-01 rms(broyden)= 0.25597E-01 rms(prec ) = 0.30631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1202 6.3298 2.8007 2.8007 2.9357 2.4509 1.5541 1.5541 1.5659 1.5659 1.6230 1.2001 1.2001 0.7934 0.7934 1.2350 1.2350 1.1828 0.8702 0.8702 1.0207 0.9351 0.9351 0.5537 0.5537 0.6887 0.6887 0.6729 0.6729 0.5760 0.5760 0.5522 0.5522 0.4553 0.4553 0.4858 0.4858 0.0196 0.0010 0.0945 0.1783 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.71691818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57755942 PAW double counting = 82492.68585121 -82096.08801874 entropy T*S EENTRO = 0.06456161 eigenvalues EBANDS = -5193.84947143 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72852633 eV energy without entropy = -845.79308794 energy(sigma->0) = -845.75004686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 1932 total energy-change (2. order) :-0.7744088E-04 (-0.2774261E-06) number of electron 560.0000368 magnetization augmentation part 41.6563362 magnetization Broyden mixing: rms(total) = 0.25620E-01 rms(broyden)= 0.25620E-01 rms(prec ) = 0.30602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1021 6.3280 2.8260 2.8260 2.9414 2.4471 1.5541 1.5541 1.5939 1.5939 1.6631 1.1929 1.1929 0.7934 0.7934 1.2355 1.2355 1.1486 0.8663 0.8663 1.0317 0.9366 0.9366 0.5567 0.5567 0.6865 0.6865 0.6668 0.6668 0.5764 0.5764 0.5461 0.5461 0.4553 0.4553 0.4873 0.4873 0.0580 0.0027 0.1644 0.1644 0.1759 0.2138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.68124967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57756991 PAW double counting = 82492.44510396 -82095.84727504 entropy T*S EENTRO = 0.06420964 eigenvalues EBANDS = -5193.88487235 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72860377 eV energy without entropy = -845.79281341 energy(sigma->0) = -845.75000698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) : 0.5202673E-03 ( 0.9679954E-06) number of electron 560.0000368 magnetization augmentation part 41.6563952 magnetization Broyden mixing: rms(total) = 0.26992E-01 rms(broyden)= 0.26990E-01 rms(prec ) = 0.32655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 6.4233 3.0383 3.0383 2.9803 2.4655 1.5542 1.5542 1.7248 1.7248 1.8625 1.1969 1.1969 0.7932 0.7932 1.1899 1.1306 1.1306 1.0039 1.0039 0.9813 0.8098 0.8098 0.8475 0.8475 0.7094 0.7094 0.5336 0.5336 0.5745 0.5745 0.6228 0.6228 0.5943 0.5943 0.4553 0.4553 0.4810 0.4810 0.0705 0.0027 0.1510 0.2152 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.76179365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57683519 PAW double counting = 82491.48168154 -82094.88391098 entropy T*S EENTRO = 0.06675249 eigenvalues EBANDS = -5193.80555787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72808350 eV energy without entropy = -845.79483599 energy(sigma->0) = -845.75033433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 3858 total energy-change (2. order) : 0.1044172E-02 (-0.9546468E-05) number of electron 560.0000368 magnetization augmentation part 41.6567992 magnetization Broyden mixing: rms(total) = 0.32031E-01 rms(broyden)= 0.32023E-01 rms(prec ) = 0.39231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 6.4149 2.8174 2.8174 2.9874 2.4903 2.0429 2.0429 1.5540 1.5540 1.9093 0.8730 1.1787 1.1787 0.7933 0.7933 1.1251 1.0700 1.0700 1.0442 1.0442 0.8395 0.8395 0.9802 0.7905 0.7905 0.7134 0.7134 0.5485 0.5485 0.5750 0.5750 0.6210 0.6210 0.6121 0.6121 0.4552 0.4552 0.4782 0.4782 0.0708 0.0027 0.1535 0.1858 0.2153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.82331056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57437721 PAW double counting = 82490.50218392 -82093.90419364 entropy T*S EENTRO = 0.07186952 eigenvalues EBANDS = -5193.74587556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72703933 eV energy without entropy = -845.79890885 energy(sigma->0) = -845.75099584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1743172E-04 (-0.1205290E-04) number of electron 560.0000368 magnetization augmentation part 41.6567385 magnetization Broyden mixing: rms(total) = 0.30962E-01 rms(broyden)= 0.30962E-01 rms(prec ) = 0.38017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 6.3725 3.0868 3.0868 2.0344 2.0344 2.5864 2.0676 2.0676 2.1793 1.1625 1.1625 1.3044 0.4613 0.7277 0.7277 0.9775 0.9775 0.9030 0.8801 0.8801 0.7449 0.7449 0.5316 0.5316 0.7639 0.7639 0.0739 0.0739 0.0028 0.6649 0.6649 0.1324 0.1888 0.2344 0.4401 0.4401 0.5126 0.5126 0.4743 0.4743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.80067149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57546294 PAW double counting = 82487.62912334 -82091.03291473 entropy T*S EENTRO = 0.07132429 eigenvalues EBANDS = -5193.76725603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72702190 eV energy without entropy = -845.79834619 energy(sigma->0) = -845.75079666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) :-0.3716693E-03 (-0.1630727E-05) number of electron 560.0000368 magnetization augmentation part 41.6567055 magnetization Broyden mixing: rms(total) = 0.29494E-01 rms(broyden)= 0.29494E-01 rms(prec ) = 0.35981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 6.4196 3.0150 3.0150 2.7107 2.7107 2.6544 2.1410 2.1410 2.2335 0.6153 1.1616 1.1616 1.3239 0.8284 0.8284 0.8982 0.8982 0.8120 0.8120 0.8868 0.8868 0.8809 0.7774 0.7774 0.5574 0.5574 0.0670 0.0029 0.3319 0.3319 0.6535 0.6535 0.1507 0.1562 0.2345 0.4320 0.4320 0.5099 0.5099 0.4781 0.4781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.76786094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57624398 PAW double counting = 82485.90216282 -82089.30614987 entropy T*S EENTRO = 0.06946358 eigenvalues EBANDS = -5193.79916291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72739357 eV energy without entropy = -845.79685714 energy(sigma->0) = -845.75054809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 3984 total energy-change (2. order) :-0.8136190E-03 (-0.2421185E-04) number of electron 560.0000368 magnetization augmentation part 41.6563519 magnetization Broyden mixing: rms(total) = 0.26126E-01 rms(broyden)= 0.26121E-01 rms(prec ) = 0.31355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 6.4249 2.7054 2.7054 2.3711 2.2026 2.2026 2.6450 2.0275 2.0275 2.2246 1.2152 1.2152 1.3210 1.0595 1.0595 0.3196 0.3196 0.6291 0.6291 0.9041 0.9041 0.8020 0.8020 0.8955 0.0760 0.0028 0.7190 0.7190 0.5549 0.5549 0.6578 0.6578 0.1578 0.2249 0.2249 0.4171 0.4171 0.2911 0.5288 0.5288 0.4978 0.4978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.83831521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57719104 PAW double counting = 82483.07642157 -82086.48191685 entropy T*S EENTRO = 0.06570452 eigenvalues EBANDS = -5193.72520204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72820718 eV energy without entropy = -845.79391171 energy(sigma->0) = -845.75010869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.4257437E-04 (-0.2703177E-04) number of electron 560.0000368 magnetization augmentation part 41.6563881 magnetization Broyden mixing: rms(total) = 0.28011E-01 rms(broyden)= 0.28011E-01 rms(prec ) = 0.33212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1394 6.4550 2.9575 2.9575 2.7231 2.7231 2.7251 2.1209 2.1209 2.2007 0.8337 1.2023 1.2023 0.8363 0.8363 1.3450 1.0581 1.0581 0.6745 0.6745 0.9055 0.9055 0.8016 0.8016 0.0686 0.0029 0.8132 0.4774 0.4774 0.1486 0.1486 0.7322 0.7322 0.4145 0.4145 0.2321 0.6552 0.6552 0.3790 0.3790 0.5640 0.5640 0.5086 0.5086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.86759847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57692206 PAW double counting = 82482.50135533 -82085.90738141 entropy T*S EENTRO = 0.06621467 eigenvalues EBANDS = -5193.69567171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72824976 eV energy without entropy = -845.79446443 energy(sigma->0) = -845.75032132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) :-0.7046330E-03 (-0.2792078E-04) number of electron 560.0000368 magnetization augmentation part 41.6564081 magnetization Broyden mixing: rms(total) = 0.28236E-01 rms(broyden)= 0.28234E-01 rms(prec ) = 0.32595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1128 6.4525 2.8370 2.8370 2.7184 2.7184 2.7274 2.1222 2.1222 2.1987 1.2602 1.2021 1.2021 1.3657 0.6609 0.6609 1.0391 1.0391 0.6974 0.6974 0.8145 0.8145 0.9099 0.9099 0.0673 0.0029 0.0814 0.2113 0.2113 0.8249 0.3827 0.3827 0.4866 0.4866 0.7219 0.7219 0.6715 0.6715 0.5514 0.5514 0.5214 0.5214 0.3361 0.3361 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.83700020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57645615 PAW double counting = 82480.94053169 -82084.34718928 entropy T*S EENTRO = 0.06374478 eigenvalues EBANDS = -5193.72340731 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72895439 eV energy without entropy = -845.79269917 energy(sigma->0) = -845.75020265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3556463E-04 (-0.1739056E-04) number of electron 560.0000368 magnetization augmentation part 41.6563622 magnetization Broyden mixing: rms(total) = 0.29494E-01 rms(broyden)= 0.29493E-01 rms(prec ) = 0.33729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 4.6026 2.7305 2.7305 2.4837 2.4837 2.3723 2.3723 1.8670 1.8670 1.0221 1.2321 1.2321 1.1196 1.1196 1.0766 1.0766 1.0606 0.8306 0.8306 0.7824 0.7824 0.6762 0.6762 0.4193 0.4193 0.0621 0.1280 0.1280 0.0031 0.0750 0.6247 0.5766 0.5766 0.4740 0.4740 0.4608 0.4608 0.2367 0.2367 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.93401724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57634183 PAW double counting = 82480.41562965 -82083.82278438 entropy T*S EENTRO = 0.06411107 eigenvalues EBANDS = -5193.62618068 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72898996 eV energy without entropy = -845.79310103 energy(sigma->0) = -845.75036031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 2958 total energy-change (2. order) :-0.5010866E-03 (-0.9529210E-05) number of electron 560.0000367 magnetization augmentation part 41.6561628 magnetization Broyden mixing: rms(total) = 0.26716E-01 rms(broyden)= 0.26707E-01 rms(prec ) = 0.30040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0694 4.4887 2.7992 2.7992 2.5654 2.5654 2.4007 2.4007 1.6457 1.9408 1.9408 1.2068 1.2068 1.0194 1.0194 1.0423 1.0423 1.0389 1.0389 0.8087 0.8087 0.7331 0.7331 0.8022 0.7004 0.4371 0.4371 0.0341 0.0341 0.0007 0.1771 0.1771 0.5542 0.5542 0.4936 0.4936 0.4298 0.4298 0.1213 0.2441 0.2441 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.49950036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57671614 PAW double counting = 82478.30633482 -82081.71316620 entropy T*S EENTRO = 0.06193824 eigenvalues EBANDS = -5193.05972346 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72949104 eV energy without entropy = -845.79142929 energy(sigma->0) = -845.75013712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) :-0.1224864E-02 (-0.2693907E-04) number of electron 560.0000367 magnetization augmentation part 41.6566777 magnetization Broyden mixing: rms(total) = 0.26964E-01 rms(broyden)= 0.26946E-01 rms(prec ) = 0.29780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1096 5.7815 3.3623 3.3623 2.3884 2.4090 2.4090 2.0629 2.0629 1.5195 1.5195 1.3838 1.3838 0.9840 0.9840 1.2353 1.0682 1.0682 0.8399 0.8399 0.9181 0.8079 0.8079 0.7271 0.7271 0.6795 0.3406 0.3406 0.5447 0.5447 0.5132 0.5132 0.5444 0.5444 0.0120 0.0120 0.0797 0.0797 0.3134 0.3134 0.1198 0.2160 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.01556986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57223710 PAW double counting = 82478.59592966 -82081.99969323 entropy T*S EENTRO = 0.05664076 eigenvalues EBANDS = -5193.53817011 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73071591 eV energy without entropy = -845.78735667 energy(sigma->0) = -845.74959616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3953213E-03 (-0.6028112E-04) number of electron 560.0000367 magnetization augmentation part 41.6573305 magnetization Broyden mixing: rms(total) = 0.28977E-01 rms(broyden)= 0.28975E-01 rms(prec ) = 0.31433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 6.2415 3.5001 3.5001 2.4691 2.4207 2.4207 2.2777 1.3606 1.3606 1.8088 1.3785 1.3785 1.0209 1.0209 1.2770 1.0891 1.0891 1.0544 0.8382 0.8382 0.8219 0.8219 0.7124 0.7124 0.3982 0.3982 0.5418 0.5418 0.6091 0.5443 0.5443 0.4855 0.4855 0.4189 0.4189 0.0109 0.0109 0.0856 0.0856 0.0728 0.2408 0.2408 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.49423104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57108209 PAW double counting = 82477.30147854 -82080.70446233 entropy T*S EENTRO = 0.05613220 eigenvalues EBANDS = -5193.05902047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73111123 eV energy without entropy = -845.78724343 energy(sigma->0) = -845.74982196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1698313E-03 (-0.1182259E-04) number of electron 560.0000367 magnetization augmentation part 41.6569194 magnetization Broyden mixing: rms(total) = 0.30456E-01 rms(broyden)= 0.30456E-01 rms(prec ) = 0.32967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0968 6.4504 3.3832 3.3832 2.2538 2.3799 2.3799 2.1499 1.4508 1.4508 2.0059 1.0191 1.0191 1.3582 1.3582 1.3504 1.0662 1.0662 1.0037 0.8027 0.8027 0.6070 0.6070 0.8145 0.8145 0.7165 0.7165 0.6974 0.5421 0.5421 0.5320 0.5320 0.4850 0.4850 0.0107 0.0107 0.0723 0.0723 0.2932 0.2932 0.1330 0.3394 0.3394 0.2435 0.2254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.43696890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57199567 PAW double counting = 82476.61637332 -82080.01983083 entropy T*S EENTRO = 0.05601150 eigenvalues EBANDS = -5193.11677160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73128106 eV energy without entropy = -845.78729256 energy(sigma->0) = -845.74995156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.2040415E-03 (-0.7899203E-06) number of electron 560.0000367 magnetization augmentation part 41.6568578 magnetization Broyden mixing: rms(total) = 0.30769E-01 rms(broyden)= 0.30769E-01 rms(prec ) = 0.33266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0713 3.8727 3.8727 4.1321 1.8761 1.8761 1.8006 1.8006 2.1113 1.8379 1.8379 1.1884 1.1884 1.2024 1.2024 0.9805 0.9805 0.7832 0.7832 0.2051 0.9271 0.7655 0.7655 0.7888 0.7888 0.3938 0.3938 0.1007 0.1007 0.0014 0.0207 0.5479 0.5479 0.6043 0.6043 0.4999 0.4999 0.1240 0.3458 0.2496 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.39703915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57202869 PAW double counting = 82477.63995527 -82081.04287032 entropy T*S EENTRO = 0.05530057 eigenvalues EBANDS = -5193.15676994 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73148510 eV energy without entropy = -845.78678567 energy(sigma->0) = -845.74991862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) : 0.3800101E-03 ( 0.6366051E-06) number of electron 560.0000367 magnetization augmentation part 41.6567929 magnetization Broyden mixing: rms(total) = 0.32051E-01 rms(broyden)= 0.32051E-01 rms(prec ) = 0.34813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0816 3.9780 3.9780 3.9503 2.2631 2.2631 2.2083 1.8639 1.8639 1.4853 1.4853 1.4755 1.4755 1.0916 1.0916 0.3829 0.3829 1.0520 1.0520 0.7502 0.7502 0.8080 0.8080 0.8182 0.8182 0.7491 0.7491 0.4042 0.4042 0.0011 0.1226 0.1226 0.0614 0.5533 0.5533 0.1380 0.2430 0.3032 0.3032 0.5147 0.5147 0.5136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.53853343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57330389 PAW double counting = 82480.67839402 -82084.08111116 entropy T*S EENTRO = 0.05709766 eigenvalues EBANDS = -5193.01816585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73110509 eV energy without entropy = -845.78820275 energy(sigma->0) = -845.75013764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) :-0.1322314E-02 (-0.2825425E-04) number of electron 560.0000367 magnetization augmentation part 41.6570484 magnetization Broyden mixing: rms(total) = 0.35207E-01 rms(broyden)= 0.35202E-01 rms(prec ) = 0.38053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 4.0774 4.0774 3.9917 2.1465 2.1465 2.1798 1.7097 1.7097 1.9990 1.9990 1.2159 1.2159 1.4417 1.4417 1.0495 1.0495 0.8465 0.8465 0.2844 0.2844 0.6814 0.6814 0.0878 0.7911 0.7911 0.7765 0.7765 0.0009 0.6593 0.0381 0.2597 0.2597 0.5288 0.5288 0.5510 0.5061 0.5061 0.1181 0.3416 0.3416 0.2783 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.76790390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57199641 PAW double counting = 82478.79421874 -82082.19680652 entropy T*S EENTRO = 0.05350731 eigenvalues EBANDS = -5193.78534922 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73242741 eV energy without entropy = -845.78593471 energy(sigma->0) = -845.75026317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.9120098E-04 (-0.1354912E-04) number of electron 560.0000367 magnetization augmentation part 41.6569033 magnetization Broyden mixing: rms(total) = 0.35319E-01 rms(broyden)= 0.35319E-01 rms(prec ) = 0.38143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 4.0242 4.0242 4.0015 2.1301 2.1301 2.2451 1.5935 1.5935 1.8408 1.8408 1.2784 1.2784 1.4466 1.4466 0.4308 0.4308 1.0829 1.0829 0.8720 0.8720 0.6950 0.6950 0.9103 0.3636 0.3636 0.0769 0.0769 0.0011 0.0419 0.7442 0.7442 0.5730 0.5730 0.6998 0.6998 0.5147 0.5147 0.5455 0.1296 0.4162 0.3230 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.88233291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57176620 PAW double counting = 82479.40500377 -82082.80718635 entropy T*S EENTRO = 0.05333049 eigenvalues EBANDS = -5193.67082719 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73233620 eV energy without entropy = -845.78566669 energy(sigma->0) = -845.75011303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 2175 total energy-change (2. order) :-0.1219350E-03 (-0.2588318E-05) number of electron 560.0000367 magnetization augmentation part 41.6568035 magnetization Broyden mixing: rms(total) = 0.36497E-01 rms(broyden)= 0.36497E-01 rms(prec ) = 0.39345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 4.0317 4.0317 4.0157 1.9866 1.9866 2.2252 1.6880 1.6880 1.9130 1.9130 1.3045 1.3045 1.4342 1.4342 0.4444 0.4444 1.0378 1.0378 0.9017 0.9017 0.6944 0.6944 0.9637 0.4435 0.4435 0.2066 0.2066 0.7292 0.7292 0.5993 0.5993 0.6981 0.6981 0.0024 0.0024 0.5154 0.5154 0.5563 0.0811 0.1019 0.3999 0.3166 0.3166 0.2300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.85341712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57215425 PAW double counting = 82479.83101681 -82083.23347854 entropy T*S EENTRO = 0.05336735 eigenvalues EBANDS = -5193.70001067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73245814 eV energy without entropy = -845.78582549 energy(sigma->0) = -845.75024726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 1743 total energy-change (2. order) : 0.4306286E-04 (-0.2305601E-06) number of electron 560.0000367 magnetization augmentation part 41.6567916 magnetization Broyden mixing: rms(total) = 0.36309E-01 rms(broyden)= 0.36309E-01 rms(prec ) = 0.39154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 1.9734 1.9734 2.3872 2.3872 2.1582 2.1582 1.1174 1.1174 1.8566 1.8566 1.2243 1.2243 1.3300 0.9510 0.9510 1.0463 1.0463 0.9527 0.9527 0.3818 0.3818 0.6125 0.6125 0.9035 0.5587 0.5587 0.6617 0.6617 0.6039 0.6039 0.2160 0.2160 0.5143 0.4300 0.0002 0.0474 0.0474 0.2475 0.2475 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78187.86346148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57222566 PAW double counting = 82479.78264049 -82083.18515358 entropy T*S EENTRO = 0.05339201 eigenvalues EBANDS = -5193.68996796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73241508 eV energy without entropy = -845.78580709 energy(sigma->0) = -845.75021241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) : 0.1601336E-02 (-0.1985796E-04) number of electron 560.0000368 magnetization augmentation part 41.6567244 magnetization Broyden mixing: rms(total) = 0.34961E-01 rms(broyden)= 0.34948E-01 rms(prec ) = 0.37923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9559 2.0431 2.0431 2.5508 2.3720 2.2445 2.2445 1.8282 1.8282 1.4290 1.4290 0.7887 1.0184 1.0184 1.2910 0.9989 0.9989 1.1086 1.1086 0.9454 0.9454 0.9883 0.6160 0.6160 0.5223 0.5223 0.6954 0.6954 0.6223 0.6223 0.5132 0.5132 0.5536 0.3502 0.3502 0.1545 0.1545 0.0000 0.0342 0.0690 0.1833 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.54733842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57411753 PAW double counting = 82478.48053207 -82081.88510297 entropy T*S EENTRO = 0.05910408 eigenvalues EBANDS = -5193.01003582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73081374 eV energy without entropy = -845.78991782 energy(sigma->0) = -845.75051510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.7614990E-04 (-0.2926531E-04) number of electron 560.0000367 magnetization augmentation part 41.6566857 magnetization Broyden mixing: rms(total) = 0.33201E-01 rms(broyden)= 0.33200E-01 rms(prec ) = 0.36110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9462 2.7204 1.9958 1.9958 2.2168 2.2168 2.2886 0.9206 1.8355 1.8355 1.0573 1.0573 1.3433 1.3433 1.0426 1.0426 1.3726 1.1022 1.1022 0.9455 0.9455 0.6212 0.6212 0.9466 0.4986 0.4986 0.2183 0.2183 0.5805 0.5805 0.6720 0.6720 0.6117 0.6117 0.5537 0.0001 0.0483 0.0483 0.3667 0.2980 0.2980 0.1855 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.65802561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57415501 PAW double counting = 82478.74673279 -82082.15115803 entropy T*S EENTRO = 0.05946137 eigenvalues EBANDS = -5192.89981290 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73073759 eV energy without entropy = -845.79019896 energy(sigma->0) = -845.75055805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 2130 total energy-change (2. order) :-0.5256874E-03 ( 0.6498489E-05) number of electron 560.0000367 magnetization augmentation part 41.6565787 magnetization Broyden mixing: rms(total) = 0.31889E-01 rms(broyden)= 0.31888E-01 rms(prec ) = 0.34366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9742 3.1595 1.9698 1.9698 2.1851 2.1851 2.1854 2.0778 1.6631 1.6631 1.3448 1.3448 0.9185 0.9185 1.1764 1.1764 0.5839 1.3719 1.0915 1.0915 0.9429 0.9429 0.6973 0.6973 0.9230 0.5306 0.5306 0.7489 0.7038 0.6391 0.6391 0.5997 0.5997 0.2251 0.2251 0.0002 0.0469 0.0469 0.5644 0.4245 0.4245 0.2611 0.2210 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.80865888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57404582 PAW double counting = 82478.36755573 -82081.77194463 entropy T*S EENTRO = 0.05713014 eigenvalues EBANDS = -5192.74730124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73126328 eV energy without entropy = -845.78839342 energy(sigma->0) = -845.75030666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) :-0.7848292E-04 (-0.1338224E-04) number of electron 560.0000367 magnetization augmentation part 41.6566257 magnetization Broyden mixing: rms(total) = 0.27162E-01 rms(broyden)= 0.27160E-01 rms(prec ) = 0.29366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 3.1466 2.0023 2.0023 2.2261 2.2261 2.0636 2.0636 1.0092 1.0092 1.6489 1.6489 1.2944 1.2944 0.6269 1.5371 1.2285 1.2285 1.1133 1.1133 0.9289 0.9289 0.7033 0.7033 0.9487 0.8202 0.4987 0.4987 0.6917 0.6917 0.5614 0.5614 0.2118 0.2118 0.0003 0.0251 0.0390 0.1180 0.1572 0.2623 0.2623 0.6240 0.5121 0.5121 0.4770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78188.97935864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57557100 PAW double counting = 82479.68180629 -82083.08518640 entropy T*S EENTRO = 0.05534294 eigenvalues EBANDS = -5192.57742673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73134176 eV energy without entropy = -845.78668470 energy(sigma->0) = -845.74978941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.1971240E-04 (-0.6456476E-05) number of electron 560.0000367 magnetization augmentation part 41.6564202 magnetization Broyden mixing: rms(total) = 0.26715E-01 rms(broyden)= 0.26715E-01 rms(prec ) = 0.28905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 2.8841 1.9397 1.9397 2.3650 2.0267 2.0267 1.8788 1.8788 1.4720 1.4720 0.9091 0.9091 0.6814 0.9917 0.9917 1.2082 1.2082 0.9980 0.9980 0.7629 0.7629 0.7621 0.7621 0.5382 0.5382 0.6961 0.5174 0.5174 0.5661 0.4902 0.2224 0.2224 0.0700 0.0700 0.0000 0.0326 0.2189 0.2189 0.1604 0.3277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.02531516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57634423 PAW double counting = 82480.10433173 -82083.50779713 entropy T*S EENTRO = 0.05534101 eigenvalues EBANDS = -5192.53213650 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73132205 eV energy without entropy = -845.78666305 energy(sigma->0) = -845.74976905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) : 0.9073097E-04 (-0.1082648E-04) number of electron 560.0000367 magnetization augmentation part 41.6565717 magnetization Broyden mixing: rms(total) = 0.23375E-01 rms(broyden)= 0.23373E-01 rms(prec ) = 0.25392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 2.9397 2.3656 1.9149 1.9149 2.0405 2.0405 1.9462 1.9462 1.5297 1.5297 1.0889 1.0889 0.6776 1.4467 1.4467 0.8655 0.8655 1.2656 0.9329 0.7624 0.7624 0.7128 0.7128 0.6748 0.6748 0.5014 0.5014 0.2107 0.2107 0.0002 0.0476 0.0476 0.3110 0.3110 0.1495 0.1495 0.1941 0.5544 0.4441 0.5136 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.36057433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57645264 PAW double counting = 82481.77184849 -82085.17390513 entropy T*S EENTRO = 0.05480347 eigenvalues EBANDS = -5192.19776624 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73123132 eV energy without entropy = -845.78603479 energy(sigma->0) = -845.74949914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 2157 total energy-change (2. order) : 0.4716943E-04 (-0.1863554E-05) number of electron 560.0000367 magnetization augmentation part 41.6565634 magnetization Broyden mixing: rms(total) = 0.23280E-01 rms(broyden)= 0.23280E-01 rms(prec ) = 0.25307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 2.9450 2.0156 2.0156 2.3923 1.5207 1.5207 1.9530 1.9530 2.0939 1.9880 1.1531 1.1531 0.6113 1.4621 1.4621 1.2361 1.2361 0.6783 0.6783 0.3004 0.3004 0.7369 0.7369 0.7854 0.7854 0.4716 0.4716 0.6592 0.6592 0.0002 0.0502 0.0502 0.4347 0.4347 0.5832 0.5032 0.4512 0.4512 0.1686 0.1686 0.2179 0.2237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.37689697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57672630 PAW double counting = 82482.38714510 -82085.78936511 entropy T*S EENTRO = 0.05497181 eigenvalues EBANDS = -5192.18167506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73118415 eV energy without entropy = -845.78615596 energy(sigma->0) = -845.74950808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 2220 total energy-change (2. order) :-0.2670608E-03 ( 0.3494682E-06) number of electron 560.0000367 magnetization augmentation part 41.6564957 magnetization Broyden mixing: rms(total) = 0.21624E-01 rms(broyden)= 0.21623E-01 rms(prec ) = 0.23398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 2.9110 2.9110 2.3091 2.3091 1.5648 1.5648 1.9320 1.8828 1.8828 1.5473 1.5473 0.6462 1.4609 1.2978 1.2978 0.9350 0.9350 1.2181 1.2181 0.6663 0.6663 0.3111 0.3111 0.7015 0.7015 0.7601 0.7601 0.6623 0.6623 0.4824 0.4824 0.0002 0.0454 0.0454 0.5176 0.5176 0.1613 0.1613 0.1920 0.3212 0.3212 0.3696 0.3696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.41248606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57818929 PAW double counting = 82481.38967877 -82084.79252417 entropy T*S EENTRO = 0.05322173 eigenvalues EBANDS = -5192.14544055 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73145121 eV energy without entropy = -845.78467294 energy(sigma->0) = -845.74919179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 3786 total energy-change (2. order) :-0.2586352E-03 (-0.1222784E-04) number of electron 560.0000367 magnetization augmentation part 41.6563175 magnetization Broyden mixing: rms(total) = 0.18754E-01 rms(broyden)= 0.18753E-01 rms(prec ) = 0.20296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 1.7087 2.8292 2.8292 2.3459 2.3459 1.9013 1.9013 1.9115 1.4252 1.4252 1.6372 1.6372 1.5895 1.5895 1.4756 0.6682 0.6682 0.7867 0.7867 1.0217 1.0217 0.8490 0.8490 0.3179 0.3179 0.7519 0.7519 0.6594 0.6594 0.4598 0.4598 0.0002 0.0467 0.0467 0.5677 0.4056 0.4056 0.4501 0.2755 0.2755 0.2879 0.1922 0.1922 0.2174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.56873908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57955999 PAW double counting = 82479.32615688 -82082.72947590 entropy T*S EENTRO = 0.05137889 eigenvalues EBANDS = -5191.98850040 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73170984 eV energy without entropy = -845.78308873 energy(sigma->0) = -845.74883614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) :-0.3858590E-03 (-0.7562926E-05) number of electron 560.0000367 magnetization augmentation part 41.6560249 magnetization Broyden mixing: rms(total) = 0.18949E-01 rms(broyden)= 0.18948E-01 rms(prec ) = 0.20430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 2.4415 2.8633 2.2957 2.2957 1.8679 1.8679 1.7509 1.7509 1.4789 1.4789 1.2071 1.2071 1.1888 1.1888 1.0936 1.0936 0.9966 0.9966 0.7759 0.7759 0.4267 0.4267 0.7052 0.6448 0.6448 0.6181 0.6181 0.4949 0.4949 0.2820 0.2820 0.0007 0.0285 0.2510 0.2510 0.1896 0.1896 0.1222 0.1222 0.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.50092552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57993009 PAW double counting = 82477.73603167 -82081.13986485 entropy T*S EENTRO = 0.04988706 eigenvalues EBANDS = -5192.05506392 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73209570 eV energy without entropy = -845.78198276 energy(sigma->0) = -845.74872472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.6006881E-03 (-0.7661433E-06) number of electron 560.0000367 magnetization augmentation part 41.6558796 magnetization Broyden mixing: rms(total) = 0.19277E-01 rms(broyden)= 0.19276E-01 rms(prec ) = 0.20679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 2.9281 1.3057 2.3180 2.3180 2.1048 2.1048 1.9456 1.2218 1.2218 1.7149 1.5715 1.5715 1.2839 1.2839 1.1159 1.1159 1.1957 1.1957 0.3638 0.3638 0.9292 0.9292 0.6658 0.6658 0.3912 0.3912 0.6925 0.6925 0.6059 0.6059 0.5356 0.5356 0.0007 0.0292 0.2226 0.2226 0.1884 0.1884 0.1227 0.1531 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.68999878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58027316 PAW double counting = 82475.76967162 -82079.17409554 entropy T*S EENTRO = 0.04792674 eigenvalues EBANDS = -5191.86438337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73269639 eV energy without entropy = -845.78062313 energy(sigma->0) = -845.74867197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 4461 total energy-change (2. order) :-0.1053220E-02 (-0.3067228E-04) number of electron 560.0000367 magnetization augmentation part 41.6557795 magnetization Broyden mixing: rms(total) = 0.21327E-01 rms(broyden)= 0.21325E-01 rms(prec ) = 0.22927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 3.0656 1.7610 2.3308 2.3308 2.1724 2.1724 1.9347 1.2815 1.2815 1.7741 1.5659 1.5659 1.2957 1.2957 1.4342 1.0149 1.0149 1.1158 1.1158 0.3815 0.3815 0.6888 0.6888 0.8038 0.7324 0.7324 0.6436 0.6436 0.4092 0.4092 0.5176 0.5176 0.2403 0.2403 0.0007 0.0287 0.0591 0.1089 0.2111 0.2111 0.2282 0.2282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.93314272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57993841 PAW double counting = 82472.88921410 -82076.29392238 entropy T*S EENTRO = 0.04586504 eigenvalues EBANDS = -5191.61961184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73374961 eV energy without entropy = -845.77961465 energy(sigma->0) = -845.74903796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1837650E-03 (-0.9483927E-04) number of electron 560.0000367 magnetization augmentation part 41.6557676 magnetization Broyden mixing: rms(total) = 0.23867E-01 rms(broyden)= 0.23866E-01 rms(prec ) = 0.25602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9493 3.0660 1.8676 2.3220 2.3220 2.1707 2.1707 1.9383 1.3050 1.3050 1.7748 1.5639 1.5639 1.3282 1.3282 1.4235 1.0156 1.0156 1.0743 1.0743 0.4195 0.4195 0.6515 0.6515 0.8287 0.7481 0.7481 0.6451 0.6451 0.4342 0.4342 0.5164 0.5164 0.1806 0.1806 0.0007 0.0227 0.0643 0.0643 0.2130 0.2130 0.1540 0.2196 0.2196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.95718145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57995175 PAW double counting = 82472.67165902 -82076.07638485 entropy T*S EENTRO = 0.04575035 eigenvalues EBANDS = -5191.59563798 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73393338 eV energy without entropy = -845.77968373 energy(sigma->0) = -845.74918349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.4516238E-05 (-0.2334967E-05) number of electron 560.0000367 magnetization augmentation part 41.6557676 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46180.88073879 -Hartree energ DENC = -78189.95660529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57988430 PAW double counting = 82472.88623893 -82076.29098482 entropy T*S EENTRO = 0.04575441 eigenvalues EBANDS = -5191.59613520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73393789 eV energy without entropy = -845.77969231 energy(sigma->0) = -845.74918936 -------------------------------------------------------------------------------------------------------- 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 -90.1261 2 -90.2139 3 -89.9646 4 -90.0374 5 -89.8257 6 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278 -2.2205 2.03664 279 -2.1837 1.95839 280 -2.1741 1.92826 281 2.7435 -0.00000 282 3.0341 -0.00000 283 3.6599 0.00000 284 4.0249 0.00000 285 4.2916 0.00000 286 4.3083 0.00000 287 4.4413 0.00000 288 4.5674 0.00000 289 4.7257 0.00000 290 4.8660 0.00000 291 5.0126 0.00000 292 5.0305 0.00000 293 5.1051 0.00000 294 5.1935 0.00000 295 5.2316 0.00000 296 5.2682 0.00000 297 5.3755 0.00000 298 5.4343 0.00000 299 5.4588 0.00000 300 5.5702 0.00000 301 5.6121 0.00000 302 5.7608 0.00000 303 5.7952 0.00000 304 5.8564 0.00000 305 5.9543 0.00000 306 5.9646 0.00000 307 6.0785 0.00000 308 6.1403 0.00000 309 6.1886 0.00000 310 6.1959 0.00000 311 6.2254 0.00000 312 6.2666 0.00000 313 6.3303 0.00000 314 6.3616 0.00000 315 6.3850 0.00000 316 6.4076 0.00000 317 6.4611 0.00000 318 6.4845 0.00000 319 6.4967 0.00000 320 6.5536 0.00000 321 6.5819 0.00000 322 6.6008 0.00000 323 6.6282 0.00000 324 6.6652 0.00000 325 6.7167 0.00000 326 6.7601 0.00000 327 6.7635 0.00000 328 6.8097 0.00000 329 6.8304 0.00000 330 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13.78081 0.063926 0.050006 0.041909 8.10306 7.62590 16.38402 0.013078 -0.013116 0.018385 1.17833 3.55412 15.73784 -0.034154 0.009187 0.025778 1.55960 6.34530 14.55998 -0.079707 0.026207 -0.081597 7.40957 4.21399 17.73473 0.450952 -1.609471 0.872231 5.12521 5.61730 18.07557 0.537112 -0.734609 -5.225099 0.94317 1.12583 2.52410 -0.001665 -0.029629 -0.003846 1.88421 2.93589 1.71068 0.003477 -0.020030 0.020432 0.87289 5.99837 2.57787 0.003131 -0.006087 0.003538 1.98471 7.71363 1.67129 -0.004303 -0.014817 0.035282 5.71013 0.85173 2.54231 0.001353 -0.022810 -0.018273 6.65283 2.60701 1.68821 0.001068 -0.014752 0.023587 5.71277 5.72099 2.54868 0.010797 0.006614 0.002617 6.70632 7.45709 1.67235 0.005034 -0.018437 0.029696 5.98031 2.27809 13.20388 0.012242 -0.016245 -0.002231 0.79193 0.18389 14.48535 0.025964 0.003816 0.002998 7.50601 8.38758 16.29460 -0.009840 0.011203 0.004866 1.41723 2.60275 15.75330 0.016774 -0.020818 -0.015879 1.02975 6.01805 15.31456 0.028322 0.015643 -0.005417 8.11462 4.80287 17.93181 1.239746 1.093064 0.350729 5.40740 5.39661 18.92181 1.103738 -0.859485 3.032451 3.62901 6.77895 16.52407 0.937216 -2.937932 -2.750869 ----------------------------------------------------------------------------------- total drift: -0.028108 -0.011300 0.077077 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.7339378916 eV energy without entropy= -845.7796923051 energy(sigma->0) = -845.74918936 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.985 0.502 2.117 4 0.627 0.982 0.503 2.112 5 0.623 0.996 0.529 2.149 6 0.619 0.975 0.509 2.102 7 0.608 0.931 0.474 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.110 10 0.632 0.990 0.503 2.125 11 0.626 0.983 0.505 2.114 12 0.620 0.984 0.518 2.122 13 0.618 0.974 0.508 2.101 14 0.628 1.000 0.528 2.157 15 0.620 0.983 0.518 2.121 16 0.618 0.983 0.522 2.123 17 0.621 0.952 0.475 2.048 18 0.628 0.982 0.501 2.111 19 0.623 0.989 0.520 2.132 20 0.617 0.981 0.519 2.117 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.620 0.988 0.524 2.133 24 0.618 0.938 0.462 2.018 25 0.629 0.982 0.500 2.111 26 0.615 0.966 0.502 2.083 27 0.617 0.980 0.518 2.115 28 0.599 0.891 0.432 1.922 29 0.622 0.948 0.465 2.035 30 0.627 0.977 0.496 2.100 31 0.620 0.936 0.459 2.015 32 1.239 2.976 0.009 4.223 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.229 35 1.234 2.980 0.006 4.220 36 1.238 2.974 0.010 4.222 37 1.234 3.000 0.006 4.239 38 1.233 2.997 0.005 4.235 39 1.236 2.995 0.006 4.237 40 1.235 2.992 0.006 4.232 41 1.234 2.977 0.005 4.216 42 1.234 2.993 0.005 4.232 43 1.236 3.007 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.238 2.971 0.010 4.218 46 1.230 3.005 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.239 2.974 0.009 4.222 49 1.232 3.000 0.005 4.236 50 1.235 2.989 0.006 4.229 51 1.239 2.988 0.006 4.234 52 1.238 2.973 0.010 4.221 53 1.233 3.003 0.005 4.241 54 1.233 2.994 0.005 4.232 55 1.240 2.986 0.007 4.233 56 1.235 2.993 0.006 4.233 57 1.232 3.007 0.005 4.244 58 1.234 2.994 0.005 4.233 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.231 61 1.233 3.002 0.005 4.241 62 1.242 2.951 0.006 4.199 63 1.240 2.973 0.009 4.222 64 1.235 2.991 0.006 4.232 65 1.234 2.999 0.006 4.238 66 1.243 2.988 0.007 4.238 67 1.238 2.974 0.010 4.222 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.241 70 1.242 2.997 0.007 4.245 71 1.230 3.008 0.005 4.242 72 1.232 3.022 0.006 4.260 73 1.233 2.997 0.005 4.235 74 1.238 2.999 0.006 4.243 75 1.232 3.005 0.005 4.242 76 1.241 2.951 0.007 4.199 77 1.231 3.005 0.005 4.242 78 1.242 2.971 0.007 4.221 79 1.239 2.975 0.009 4.223 80 1.234 3.000 0.006 4.240 81 1.235 2.996 0.006 4.237 82 1.228 2.965 0.004 4.197 83 1.238 2.973 0.010 4.222 84 1.233 2.998 0.006 4.237 85 1.232 3.000 0.005 4.237 86 1.234 2.949 0.005 4.187 87 1.229 3.011 0.004 4.245 88 1.237 2.958 0.006 4.201 89 1.233 2.997 0.005 4.235 90 1.229 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.239 2.972 0.007 4.218 93 1.231 3.008 0.005 4.243 94 1.245 2.902 0.008 4.155 95 1.229 3.007 0.005 4.241 96 1.247 2.978 0.011 4.236 97 1.243 2.954 0.011 4.208 98 1.247 2.953 0.011 4.211 99 1.243 2.961 0.010 4.214 100 1.242 3.004 0.012 4.258 101 1.254 2.898 0.012 4.164 102 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 0.144 107 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 0.162 0.007 0.001 0.169 116 0.175 0.007 0.001 0.183 117 0.122 0.003 0.000 0.125 -------------------------------------------------- tot 108.15 239.26 16.10 363.52 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1183.051 User time (sec): 905.181 System time (sec): 277.870 Elapsed time (sec): 1184.622 Maximum memory used (kb): 959152. Average memory used (kb): N/A Minor page faults: 454421 Major page faults: 0 Voluntary context switches: 49793