./iterations/neb0_image09_iter37_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 07:55:15 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 0.341 0.352 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.599 0.614- 39 1.62 51 1.63 99 1.64 94 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- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 47 1.65 76 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 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.625 0.483 0.722- 95 1.63 92 1.65 100 1.66 101 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.307 0.190 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.354 0.443 0.596- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.151 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.374 0.689 0.560- 14 1.61 10 1.63 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.181 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 0.932 0.545 0.677- 29 1.67 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 0.099 0.652- 17 1.65 30 1.68 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 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.68 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 0.671 0.573 0.665- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.400 0.619 0.674- 117 0.96 10 1.64 95 0.560 0.338 0.700- 30 1.61 31 1.63 96 0.544 0.278 0.587- 110 0.98 30 1.65 97 0.832 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.158 0.651 0.622- 114 0.98 10 1.64 100 0.758 0.434 0.761- 115 0.97 31 1.66 101 0.524 0.571 0.766- 116 0.98 31 1.66 102 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 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 0.861 0.696- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.829 0.503 0.767- 100 0.97 116 0.551 0.558 0.805- 101 0.98 117 0.372 0.683 0.703- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304199300 0.089854970 0.609463110 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340900320 0.351658460 0.537450750 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.317041200 0.598802360 0.614065820 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339301810 0.841427560 0.538730770 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812087570 0.122656200 0.616855280 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831562450 0.353850540 0.536191890 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814235490 0.657552380 0.653271320 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834489540 0.856348060 0.545292830 0.964121940 0.388909310 0.650579530 0.543605060 0.218638490 0.653436360 0.625396270 0.483326950 0.721818590 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307275590 0.189632790 0.553262890 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353927230 0.442672010 0.595774710 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191414090 0.406033380 0.514676040 0.260968990 0.073721060 0.356579720 0.151009450 0.075457930 0.636787570 0.007642540 0.148162020 0.336411780 0.895551950 0.232002540 0.657783460 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374136590 0.688765390 0.560334090 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371946170 0.943828650 0.591907440 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180504120 0.867772140 0.519845980 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.931634090 0.544901820 0.677267020 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780920630 0.200426490 0.555946870 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914339700 0.430457230 0.586301880 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699618250 0.437362650 0.514785150 0.752439570 0.100971920 0.360115750 0.667558640 0.098985680 0.652161460 0.501895550 0.189427200 0.338209490 0.394579110 0.147585130 0.663486930 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822968500 0.719097140 0.586956300 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.884404880 0.978862930 0.593678940 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687137580 0.908801630 0.519577420 0.769855280 0.625497020 0.360065400 0.671242500 0.573343680 0.665121120 0.513820880 0.684917630 0.334504850 0.399508470 0.618711950 0.674358280 0.560096870 0.337937520 0.700462960 0.544062170 0.277914920 0.587416990 0.832323520 0.782955690 0.699591580 0.120946340 0.365342740 0.671819220 0.158407900 0.650643910 0.621721030 0.758398470 0.434132590 0.760783260 0.524266430 0.571380690 0.765774770 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 0.613651100 0.232804810 0.563406910 0.081440340 0.018409140 0.618376290 0.770279560 0.860651640 0.695602360 0.145931850 0.267758120 0.672668740 0.106045860 0.618074980 0.654661420 0.829163740 0.502889280 0.766557240 0.551382170 0.557775780 0.805498310 0.371847520 0.682915360 0.703222400 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 0.30419930 0.08985497 0.60946311 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34090032 0.35165846 0.53745075 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31704120 0.59880236 0.61406582 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33930181 0.84142756 0.53873077 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81208757 0.12265620 0.61685528 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83156245 0.35385054 0.53619189 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81423549 0.65755238 0.65327132 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83448954 0.85634806 0.54529283 0.96412194 0.38890931 0.65057953 0.54360506 0.21863849 0.65343636 0.62539627 0.48332695 0.72181859 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30727559 0.18963279 0.55326289 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35392723 0.44267201 0.59577471 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19141409 0.40603338 0.51467604 0.26096899 0.07372106 0.35657972 0.15100945 0.07545793 0.63678757 0.00764254 0.14816202 0.33641178 0.89555195 0.23200254 0.65778346 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37413659 0.68876539 0.56033409 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37194617 0.94382865 0.59190744 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18050412 0.86777214 0.51984598 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93163409 0.54490182 0.67726702 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78092063 0.20042649 0.55594687 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91433970 0.43045723 0.58630188 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69961825 0.43736265 0.51478515 0.75243957 0.10097192 0.36011575 0.66755864 0.09898568 0.65216146 0.50189555 0.18942720 0.33820949 0.39457911 0.14758513 0.66348693 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82296850 0.71909714 0.58695630 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88440488 0.97886293 0.59367894 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68713758 0.90880163 0.51957742 0.76985528 0.62549702 0.36006540 0.67124250 0.57334368 0.66512112 0.51382088 0.68491763 0.33450485 0.39950847 0.61871195 0.67435828 0.56009687 0.33793752 0.70046296 0.54406217 0.27791492 0.58741699 0.83232352 0.78295569 0.69959158 0.12094634 0.36534274 0.67181922 0.15840790 0.65064391 0.62172103 0.75839847 0.43413259 0.76078326 0.52426643 0.57138069 0.76577477 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 0.61365110 0.23280481 0.56340691 0.08144034 0.01840914 0.61837629 0.77027956 0.86065164 0.69560236 0.14593185 0.26775812 0.67266874 0.10604586 0.61807498 0.65466142 0.82916374 0.50288928 0.76655724 0.55138217 0.55777578 0.80549831 0.37184752 0.68291536 0.70322240 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96421532 0.87557558 14.27830671 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32184181 3.42667256 12.59122419 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.08935091 5.83492181 14.38613753 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30626541 8.19913940 12.62121209 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91324115 1.19520126 14.45148811 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10301061 3.44803289 12.56173202 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93417117 6.40740081 15.30463144 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13153311 8.34452953 12.77494593 9.39471270 3.78965677 15.24156904 5.29706166 2.13048341 15.30849794 6.09406138 4.70969247 16.91053494 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99419168 1.84784259 12.96166594 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44878019 4.31353772 13.95761926 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86520015 3.95651919 12.05766557 2.54296535 0.71836160 8.35383557 1.47148440 0.73528622 14.91845542 0.07447136 1.44373813 7.88134753 8.72654478 2.26070699 15.41034041 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64570666 6.71155037 13.12732775 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62436250 9.19696839 13.86701809 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75888991 8.45584942 12.17878527 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.07814070 5.30969770 15.86679502 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60954051 1.95301986 13.02454537 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90961863 4.19451300 13.73569283 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81730411 4.26180162 12.06022176 7.33201195 0.98390270 8.43667655 6.50490501 0.96454814 15.27862999 4.89063085 1.84583925 7.92346370 3.84490511 1.43811673 15.54395948 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01926841 7.00711264 13.75102437 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.61792416 9.53835363 13.90852023 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69568846 8.85565390 12.17249353 7.50171620 6.09504312 8.43549697 6.54080172 5.58684429 15.58224476 5.00683508 6.67405656 7.83667258 3.89293837 6.02892723 15.79864999 5.45776313 3.29297133 16.41022208 5.30151588 2.70809191 13.76181727 8.11042672 7.62937079 16.38980767 1.17853984 3.56001657 15.73916570 1.54357727 6.34008247 14.56548134 7.39007738 4.23032688 17.82338676 5.10861986 5.56771629 17.94032626 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 5.97961269 2.26852457 13.19931680 0.79358073 0.17938455 14.48712184 7.50585052 8.38646499 16.29634950 1.42200664 2.60912080 15.75906799 1.03334479 6.02272039 15.33719826 8.07963681 4.90031407 17.95865772 5.37284431 5.43514569 18.87095665 3.62340123 6.65454580 16.47486936 -------------------------------------------------------------------------------------------------------- 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 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. 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 1354 (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) : 0.4236406E+04 (-0.2386289E+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 = 46152.42013483 -Hartree energ DENC = -76258.51625033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90823519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01411744 eigenvalues EBANDS = -1930.47976787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.40638566 eV energy without entropy = 4236.39226821 energy(sigma->0) = 4236.40167984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662900E+04 (-0.4562527E+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 = 46152.42013483 -Hartree energ DENC = -76258.51625033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90823519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01284459 eigenvalues EBANDS = -6593.37878951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.49390884 eV energy without entropy = -426.50675342 energy(sigma->0) = -426.49819036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5163193E+03 (-0.5141260E+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 = 46152.42013483 -Hartree energ DENC = -76258.51625033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90823519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18682500 eigenvalues EBANDS = -7109.87211759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.81325650 eV energy without entropy = -943.00008150 energy(sigma->0) = -942.87553150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1238056E+02 (-0.1233499E+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 = 46152.42013483 -Hartree energ DENC = -76258.51625033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90823519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19176048 eigenvalues EBANDS = -7122.25760921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.19381264 eV energy without entropy = -955.38557312 energy(sigma->0) = -955.25773280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4075456E+00 (-0.4069995E+00) number of electron 560.0000433 magnetization augmentation part 51.8777479 magnetization Broyden mixing: rms(total) = 0.81239E+01 rms(broyden)= 0.81183E+01 rms(prec ) = 0.84365E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -76258.51625033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90823519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19146708 eigenvalues EBANDS = -7122.66486140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.60135822 eV energy without entropy = -955.79282531 energy(sigma->0) = -955.66518059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079789E+03 (-0.4712149E+02) number of electron 560.0000360 magnetization augmentation part 42.2381074 magnetization Broyden mixing: rms(total) = 0.37628E+01 rms(broyden)= 0.37604E+01 rms(prec ) = 0.37963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 1.1337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -77583.27217321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.75339272 PAW double counting = 45898.40448624 -45501.76316660 entropy T*S EENTRO = 0.06677276 eigenvalues EBANDS = -5749.94903987 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.62242214 eV energy without entropy = -847.68919490 energy(sigma->0) = -847.64467972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5687724E+00 (-0.1469919E+01) number of electron 560.0000358 magnetization augmentation part 41.5542231 magnetization Broyden mixing: rms(total) = 0.14774E+01 rms(broyden)= 0.14772E+01 rms(prec ) = 0.15079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 1.2838 1.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -77801.22163658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.89662738 PAW double counting = 65511.11721810 -65114.15057678 entropy T*S EENTRO = 0.11091633 eigenvalues EBANDS = -5542.94350396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05364969 eV energy without entropy = -847.16456603 energy(sigma->0) = -847.09062181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3321111E+00 (-0.1922016E+00) number of electron 560.0000363 magnetization augmentation part 41.7702617 magnetization Broyden mixing: rms(total) = 0.60998E+00 rms(broyden)= 0.60988E+00 rms(prec ) = 0.62890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 1.0690 1.0690 2.3371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -77915.14869843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.92995837 PAW double counting = 75829.00807897 -75432.06626073 entropy T*S EENTRO = 0.04696024 eigenvalues EBANDS = -5432.62888282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72153858 eV energy without entropy = -846.76849882 energy(sigma->0) = -846.73719199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.7486344E-01 (-0.7554989E-01) number of electron 560.0000362 magnetization augmentation part 41.7021107 magnetization Broyden mixing: rms(total) = 0.15652E+00 rms(broyden)= 0.15619E+00 rms(prec ) = 0.17196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.4583 1.1203 1.1203 0.7930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78034.23567963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.08936003 PAW double counting = 82894.17696737 -82497.78322521 entropy T*S EENTRO = 0.04677041 eigenvalues EBANDS = -5318.07817392 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64667514 eV energy without entropy = -846.69344555 energy(sigma->0) = -846.66226527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) : 0.3184958E-01 (-0.1525677E-01) number of electron 560.0000362 magnetization augmentation part 41.6695955 magnetization Broyden mixing: rms(total) = 0.10751E+00 rms(broyden)= 0.10710E+00 rms(prec ) = 0.12178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 2.5046 1.2953 1.0633 0.7280 0.7280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78060.30900240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02526850 PAW double counting = 83227.40338185 -82831.03115771 entropy T*S EENTRO = 0.07488221 eigenvalues EBANDS = -5292.91550382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61482555 eV energy without entropy = -846.68970776 energy(sigma->0) = -846.63978629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.1838488E-01 (-0.6636866E-02) number of electron 560.0000362 magnetization augmentation part 41.6623700 magnetization Broyden mixing: rms(total) = 0.92775E-01 rms(broyden)= 0.92254E-01 rms(prec ) = 0.11185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 2.4946 1.7270 0.9825 0.9825 0.9684 0.4150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78076.63163744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29928720 PAW double counting = 83096.35661528 -82699.93799257 entropy T*S EENTRO = 0.11112841 eigenvalues EBANDS = -5276.93114738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59644068 eV energy without entropy = -846.70756909 energy(sigma->0) = -846.63348348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4155 total energy-change (2. order) : 0.2106680E-01 (-0.5953948E-02) number of electron 560.0000361 magnetization augmentation part 41.6658001 magnetization Broyden mixing: rms(total) = 0.87103E-01 rms(broyden)= 0.86501E-01 rms(prec ) = 0.10081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 2.5394 1.6255 1.0620 1.0620 1.0311 0.4890 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78084.74716547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40019067 PAW double counting = 82828.00233627 -82431.52503637 entropy T*S EENTRO = 0.12892019 eigenvalues EBANDS = -5268.97192499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57537387 eV energy without entropy = -846.70429407 energy(sigma->0) = -846.61834727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.6153544E-02 (-0.3236071E-02) number of electron 560.0000362 magnetization augmentation part 41.6671495 magnetization Broyden mixing: rms(total) = 0.48463E-01 rms(broyden)= 0.48026E-01 rms(prec ) = 0.62322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1228 2.5339 1.6968 1.1122 1.1122 1.0376 0.8220 0.3679 0.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78094.31481533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49151230 PAW double counting = 82774.26804830 -82377.76281336 entropy T*S EENTRO = 0.13117356 eigenvalues EBANDS = -5259.51963161 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56922033 eV energy without entropy = -846.70039389 energy(sigma->0) = -846.61294485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3610016E-02 (-0.1973073E-02) number of electron 560.0000360 magnetization augmentation part 41.6660292 magnetization Broyden mixing: rms(total) = 0.50279E-01 rms(broyden)= 0.49967E-01 rms(prec ) = 0.61451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 2.5674 1.5618 1.1764 1.1764 1.0681 0.6516 0.6516 0.3671 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78104.60536776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57182550 PAW double counting = 82659.80355702 -82263.27579978 entropy T*S EENTRO = 0.13855151 eigenvalues EBANDS = -5249.33568263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56561031 eV energy without entropy = -846.70416182 energy(sigma->0) = -846.61179415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3822 total energy-change (2. order) : 0.1696249E-02 (-0.3781668E-02) number of electron 560.0000362 magnetization augmentation part 41.6657071 magnetization Broyden mixing: rms(total) = 0.34642E-01 rms(broyden)= 0.34241E-01 rms(prec ) = 0.48183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 2.5641 2.4112 1.1403 1.1403 1.0318 1.0318 0.5898 0.5898 0.3515 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78108.86605282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60584287 PAW double counting = 82649.26615362 -82252.72831666 entropy T*S EENTRO = 0.13693019 eigenvalues EBANDS = -5245.11577708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56391407 eV energy without entropy = -846.70084426 energy(sigma->0) = -846.60955746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) : 0.1211153E-02 (-0.1829098E-02) number of electron 560.0000360 magnetization augmentation part 41.6642782 magnetization Broyden mixing: rms(total) = 0.35985E-01 rms(broyden)= 0.35622E-01 rms(prec ) = 0.48216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1369 2.6832 2.5668 1.2839 1.2839 1.0696 1.0696 0.7402 0.7402 0.4504 0.3659 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78125.70227642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71280725 PAW double counting = 82459.19666174 -82062.61629509 entropy T*S EENTRO = 0.14362817 eigenvalues EBANDS = -5228.43453439 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56270291 eV energy without entropy = -846.70633108 energy(sigma->0) = -846.61057897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.5502498E-03 (-0.8448503E-03) number of electron 560.0000361 magnetization augmentation part 41.6635054 magnetization Broyden mixing: rms(total) = 0.15901E-01 rms(broyden)= 0.15777E-01 rms(prec ) = 0.21019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 2.6719 2.4307 1.5152 1.5152 1.0680 1.0680 0.8545 0.7594 0.7594 0.4431 0.3565 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78134.45137356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74203799 PAW double counting = 82426.92959174 -82030.33490030 entropy T*S EENTRO = 0.14350998 eigenvalues EBANDS = -5219.72832434 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56215266 eV energy without entropy = -846.70566264 energy(sigma->0) = -846.60998932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2858661E-02 (-0.2649138E-03) number of electron 560.0000361 magnetization augmentation part 41.6645200 magnetization Broyden mixing: rms(total) = 0.17646E-01 rms(broyden)= 0.17489E-01 rms(prec ) = 0.23632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 2.9490 2.5586 1.4063 1.4063 1.1148 1.1148 0.9548 0.9548 0.7057 0.7057 0.4697 0.3565 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78142.41952958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75430710 PAW double counting = 82460.37098392 -82063.77394707 entropy T*S EENTRO = 0.14479296 eigenvalues EBANDS = -5211.77892449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56501132 eV energy without entropy = -846.70980429 energy(sigma->0) = -846.61327564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.2133017E-02 (-0.2900863E-03) number of electron 560.0000361 magnetization augmentation part 41.6640580 magnetization Broyden mixing: rms(total) = 0.81720E-02 rms(broyden)= 0.80215E-02 rms(prec ) = 0.11438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 3.5899 2.6113 1.7414 1.4340 1.4340 1.0274 0.9777 0.9777 0.7614 0.7614 0.5068 0.5068 0.3566 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78148.84661544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78071601 PAW double counting = 82447.30430834 -82050.70369108 entropy T*S EENTRO = 0.14694970 eigenvalues EBANDS = -5205.38611769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56714434 eV energy without entropy = -846.71409404 energy(sigma->0) = -846.61612757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3684435E-02 (-0.1467825E-03) number of electron 560.0000361 magnetization augmentation part 41.6629780 magnetization Broyden mixing: rms(total) = 0.14550E-01 rms(broyden)= 0.14510E-01 rms(prec ) = 0.18492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 4.0034 2.5781 1.8721 1.4062 1.4062 1.0818 0.9857 0.9857 0.7318 0.7318 0.6645 0.6645 0.4627 0.3567 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78155.38050685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79784922 PAW double counting = 82460.59826059 -82063.99763733 entropy T*S EENTRO = 0.14734436 eigenvalues EBANDS = -5198.87344457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57082878 eV energy without entropy = -846.71817313 energy(sigma->0) = -846.61994356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8948848E-03 (-0.5506723E-04) number of electron 560.0000361 magnetization augmentation part 41.6633830 magnetization Broyden mixing: rms(total) = 0.62751E-02 rms(broyden)= 0.62430E-02 rms(prec ) = 0.80015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 4.1784 2.5996 1.8388 1.4045 1.4045 1.2354 1.2354 1.1879 0.7635 0.7635 0.7320 0.7320 0.5912 0.4689 0.3567 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78157.41886809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79894610 PAW double counting = 82471.12407927 -82074.52265091 entropy T*S EENTRO = 0.14709861 eigenvalues EBANDS = -5196.83763445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57172366 eV energy without entropy = -846.71882227 energy(sigma->0) = -846.62075653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1230615E-02 (-0.5029375E-04) number of electron 560.0000361 magnetization augmentation part 41.6633367 magnetization Broyden mixing: rms(total) = 0.33741E-02 rms(broyden)= 0.33026E-02 rms(prec ) = 0.40106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 5.1720 2.6710 2.4830 1.4909 1.4909 1.0221 1.0221 0.9773 0.9773 0.7780 0.7780 0.7101 0.7101 0.6748 0.4697 0.3567 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78159.13843667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80088271 PAW double counting = 82482.46580031 -82085.86649991 entropy T*S EENTRO = 0.14694899 eigenvalues EBANDS = -5195.11895553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57295428 eV energy without entropy = -846.71990327 energy(sigma->0) = -846.62193727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.9352791E-03 (-0.1095445E-04) number of electron 560.0000361 magnetization augmentation part 41.6632201 magnetization Broyden mixing: rms(total) = 0.21409E-02 rms(broyden)= 0.21333E-02 rms(prec ) = 0.25522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 5.7175 2.6246 2.4224 1.4704 1.4704 1.0934 1.0934 1.0193 1.0193 1.0094 0.7789 0.7789 0.6414 0.6414 0.5515 0.4700 0.3567 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78160.64986311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80242960 PAW double counting = 82494.73918050 -82098.14208909 entropy T*S EENTRO = 0.14694711 eigenvalues EBANDS = -5193.60780038 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57388955 eV energy without entropy = -846.72083666 energy(sigma->0) = -846.62287192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) :-0.3322478E-03 (-0.5029205E-05) number of electron 560.0000361 magnetization augmentation part 41.6631846 magnetization Broyden mixing: rms(total) = 0.22846E-02 rms(broyden)= 0.22753E-02 rms(prec ) = 0.30124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 6.4553 2.6498 2.3335 2.3335 1.3468 1.3468 1.2070 1.0600 1.0600 0.7681 0.7681 0.8050 0.8050 0.6677 0.6677 0.2526 0.3567 0.4673 0.5430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78161.22097458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80362410 PAW double counting = 82492.88528522 -82096.28809504 entropy T*S EENTRO = 0.14701658 eigenvalues EBANDS = -5193.03838391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57422180 eV energy without entropy = -846.72123838 energy(sigma->0) = -846.62322733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2211 total energy-change (2. order) :-0.3962775E-03 (-0.4175151E-05) number of electron 560.0000361 magnetization augmentation part 41.6631775 magnetization Broyden mixing: rms(total) = 0.10320E-02 rms(broyden)= 0.10220E-02 rms(prec ) = 0.12704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 7.1194 2.9409 2.5269 2.4375 1.2420 1.2420 1.2438 1.2438 1.0043 1.0043 1.0398 0.7715 0.7715 0.6842 0.6842 0.6441 0.2526 0.3567 0.4677 0.5282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78161.70943700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80348602 PAW double counting = 82490.86534647 -82094.26844793 entropy T*S EENTRO = 0.14686785 eigenvalues EBANDS = -5192.54973932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57461808 eV energy without entropy = -846.72148593 energy(sigma->0) = -846.62357403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1804581E-03 (-0.2084080E-05) number of electron 560.0000361 magnetization augmentation part 41.6631351 magnetization Broyden mixing: rms(total) = 0.11918E-02 rms(broyden)= 0.11769E-02 rms(prec ) = 0.15749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 7.3218 3.1266 2.4608 2.3011 1.7852 1.2348 1.2348 1.0722 1.0722 1.1211 1.0951 0.7755 0.7755 0.7646 0.7646 0.6392 0.6392 0.2526 0.3567 0.4685 0.5262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78161.96100288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80354200 PAW double counting = 82492.29754993 -82095.70118076 entropy T*S EENTRO = 0.14678566 eigenvalues EBANDS = -5192.29779830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57479854 eV energy without entropy = -846.72158419 energy(sigma->0) = -846.62372709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4277780E-04 (-0.1540783E-05) number of electron 560.0000361 magnetization augmentation part 41.6630803 magnetization Broyden mixing: rms(total) = 0.86979E-03 rms(broyden)= 0.86888E-03 rms(prec ) = 0.10981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 7.4888 3.1557 2.5871 2.5871 1.8185 1.3310 1.3310 1.1718 1.0715 1.0715 0.7774 0.7774 0.9663 0.8012 0.8012 0.6962 0.6962 0.6530 0.2526 0.3567 0.4681 0.5286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78162.01633306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80357371 PAW double counting = 82492.23883560 -82095.64235626 entropy T*S EENTRO = 0.14679028 eigenvalues EBANDS = -5192.24265741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57484132 eV energy without entropy = -846.72163159 energy(sigma->0) = -846.62377141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2765804E-04 (-0.3236809E-06) number of electron 560.0000361 magnetization augmentation part 41.6631393 magnetization Broyden mixing: rms(total) = 0.53773E-03 rms(broyden)= 0.53643E-03 rms(prec ) = 0.64174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 7.8467 3.7996 2.5866 2.2383 2.2383 1.3417 1.3417 1.1044 1.1044 1.1701 1.1701 0.7842 0.7842 0.8608 0.8608 0.8798 0.7382 0.6854 0.6854 0.2526 0.3567 0.4682 0.5280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78162.00065139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80308110 PAW double counting = 82491.15044627 -82094.55357179 entropy T*S EENTRO = 0.14675574 eigenvalues EBANDS = -5192.25823472 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57486897 eV energy without entropy = -846.72162471 energy(sigma->0) = -846.62378755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1572825E-04 (-0.2313054E-06) number of electron 560.0000361 magnetization augmentation part 41.6631348 magnetization Broyden mixing: rms(total) = 0.24210E-03 rms(broyden)= 0.24009E-03 rms(prec ) = 0.28401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 7.9709 4.1616 2.6326 2.4846 2.4846 1.3668 1.3668 1.1276 1.1276 1.1521 1.1521 0.7834 0.7834 0.9484 0.8274 0.8274 0.7579 0.7579 0.6800 0.6800 0.2526 0.3567 0.4682 0.5283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78161.98682489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80308692 PAW double counting = 82491.36103770 -82094.76422248 entropy T*S EENTRO = 0.14671409 eigenvalues EBANDS = -5192.27198185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57488470 eV energy without entropy = -846.72159879 energy(sigma->0) = -846.62378940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4782625E-05 (-0.1064218E-06) number of electron 560.0000361 magnetization augmentation part 41.6631348 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.42013483 -Hartree energ DENC = -78161.99153472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80336095 PAW double counting = 82491.12614845 -82094.52926432 entropy T*S EENTRO = 0.14671327 eigenvalues EBANDS = -5192.26761894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57488948 eV energy without entropy = -846.72160275 energy(sigma->0) = -846.62379391 -------------------------------------------------------------------------------------------------------- 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 -90.0962 2 -90.1113 3 -90.1264 4 -89.9191 5 -89.9725 6 -90.1053 7 -90.2861 8 -90.0441 9 -90.0662 10 -89.6593 11 -89.9186 12 -90.2320 13 -90.1032 14 -90.0377 15 -90.2208 16 -90.0709 17 -90.9564 18 -89.9229 19 -90.1897 20 -90.0732 21 -90.2522 22 -90.0171 23 -89.9972 24 -90.5543 25 -89.9237 26 -90.3414 27 -90.0842 28 -91.0735 29 -90.6552 30 -90.4050 31 -90.1372 32 -75.4729 33 -76.0976 34 -75.9858 35 -76.0172 36 -76.4672 37 -75.9406 38 -75.9808 39 -75.6774 40 -75.9859 41 -76.1284 42 -76.0070 43 -75.7409 44 -75.9717 45 -76.2579 46 -75.9449 47 -76.5015 48 -75.4554 49 -75.9339 50 -75.9410 51 -75.9028 52 -76.4536 53 -76.0560 54 -75.9979 55 -76.1117 56 -75.9934 57 -76.0932 58 -76.0032 59 -76.1692 60 -75.9397 61 -75.9070 62 -76.3661 63 -75.4615 64 -76.2622 65 -75.9470 66 -76.7105 67 -76.5002 68 -76.2047 69 -75.9471 70 -76.3858 71 -76.0056 72 -76.1908 73 -75.9991 74 -76.3430 75 -76.0144 76 -76.4922 77 -76.0643 78 -76.1774 79 -75.4595 80 -75.8859 81 -75.9277 82 -76.4061 83 -76.5046 84 -75.9951 85 -75.9761 86 -76.7305 87 -76.0153 88 -76.3403 89 -76.0114 90 -76.2367 91 -75.9505 92 -76.0284 93 -75.9647 94 -75.7443 95 -76.2800 96 -76.1835 97 -76.1321 98 -76.1450 99 -75.7651 100 -75.8479 101 -75.8678 102 -38.9527 103 -40.6979 104 -38.9657 105 -40.6764 106 -38.9348 107 -40.7252 108 -38.9530 109 -40.7306 110 -40.1793 111 -40.2476 112 -40.3809 113 -39.9866 114 -39.8024 115 -40.1657 116 -40.1333 117 -40.1265 E-fermi : -2.3035 XC(G=0): -6.1307 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.2029 2.00000 2 -21.6850 2.00000 3 -21.6216 2.00000 4 -21.5258 2.00000 5 -21.5047 2.00000 6 -21.3864 2.00000 7 -21.3747 2.00000 8 -21.3447 2.00000 9 -21.3137 2.00000 10 -21.2813 2.00000 11 -21.2694 2.00000 12 -21.2509 2.00000 13 -21.1790 2.00000 14 -21.1068 2.00000 15 -21.0192 2.00000 16 -20.9717 2.00000 17 -20.9204 2.00000 18 -20.9082 2.00000 19 -20.8158 2.00000 20 -20.7870 2.00000 21 -20.7699 2.00000 22 -20.7635 2.00000 23 -20.7470 2.00000 24 -20.6914 2.00000 25 -20.5816 2.00000 26 -20.5174 2.00000 27 -20.4457 2.00000 28 -20.4058 2.00000 29 -20.3430 2.00000 30 -20.3233 2.00000 31 -20.3070 2.00000 32 -20.2756 2.00000 33 -20.2420 2.00000 34 -20.1800 2.00000 35 -20.1303 2.00000 36 -20.1151 2.00000 37 -20.1071 2.00000 38 -20.0798 2.00000 39 -20.0521 2.00000 40 -20.0249 2.00000 41 -20.0171 2.00000 42 -19.9436 2.00000 43 -19.9278 2.00000 44 -19.9134 2.00000 45 -19.8775 2.00000 46 -19.8497 2.00000 47 -19.8364 2.00000 48 -19.8253 2.00000 49 -19.8004 2.00000 50 -19.7458 2.00000 51 -19.7314 2.00000 52 -19.7255 2.00000 53 -19.7039 2.00000 54 -19.6846 2.00000 55 -19.6778 2.00000 56 -19.6687 2.00000 57 -19.6648 2.00000 58 -19.6576 2.00000 59 -19.6356 2.00000 60 -19.6351 2.00000 61 -19.6272 2.00000 62 -19.6178 2.00000 63 -19.6140 2.00000 64 -19.5978 2.00000 65 -19.5831 2.00000 66 -19.5722 2.00000 67 -19.5630 2.00000 68 -19.5485 2.00000 69 -19.5441 2.00000 70 -19.4329 2.00000 71 -11.5320 2.00000 72 -11.1000 2.00000 73 -11.0178 2.00000 74 -10.7629 2.00000 75 -10.7533 2.00000 76 -10.7200 2.00000 77 -10.6962 2.00000 78 -10.6604 2.00000 79 -10.6220 2.00000 80 -10.4881 2.00000 81 -10.3322 2.00000 82 -9.9647 2.00000 83 -9.9493 2.00000 84 -9.8926 2.00000 85 -9.7786 2.00000 86 -9.7713 2.00000 87 -9.7449 2.00000 88 -9.6854 2.00000 89 -9.6732 2.00000 90 -9.5857 2.00000 91 -9.5568 2.00000 92 -9.2273 2.00000 93 -9.0079 2.00000 94 -8.8981 2.00000 95 -8.8675 2.00000 96 -8.7946 2.00000 97 -8.7401 2.00000 98 -8.7239 2.00000 99 -8.6205 2.00000 100 -8.5687 2.00000 101 -8.5320 2.00000 102 -8.4965 2.00000 103 -8.4153 2.00000 104 -8.3426 2.00000 105 -8.2958 2.00000 106 -8.2345 2.00000 107 -8.1351 2.00000 108 -8.1277 2.00000 109 -8.0313 2.00000 110 -8.0170 2.00000 111 -8.0112 2.00000 112 -7.9851 2.00000 113 -7.9027 2.00000 114 -7.8787 2.00000 115 -7.8733 2.00000 116 -7.8334 2.00000 117 -7.8149 2.00000 118 -7.7984 2.00000 119 -7.7499 2.00000 120 -7.7189 2.00000 121 -7.6956 2.00000 122 -7.6479 2.00000 123 -7.6450 2.00000 124 -7.6031 2.00000 125 -7.5555 2.00000 126 -7.5308 2.00000 127 -7.5132 2.00000 128 -7.4777 2.00000 129 -7.4688 2.00000 130 -7.4302 2.00000 131 -7.4009 2.00000 132 -7.3948 2.00000 133 -7.3408 2.00000 134 -7.3313 2.00000 135 -7.3287 2.00000 136 -7.2473 2.00000 137 -7.1900 2.00000 138 -7.1759 2.00000 139 -6.9548 2.00000 140 -6.8839 2.00000 141 -6.7295 2.00000 142 -6.3525 2.00000 143 -6.0739 2.00000 144 -5.8200 2.00000 145 -5.7368 2.00000 146 -5.6711 2.00000 147 -5.6590 2.00000 148 -5.5923 2.00000 149 -5.5028 2.00000 150 -5.4724 2.00000 151 -5.4266 2.00000 152 -5.4060 2.00000 153 -5.3841 2.00000 154 -5.3492 2.00000 155 -5.3314 2.00000 156 -5.2911 2.00000 157 -5.2736 2.00000 158 -5.2684 2.00000 159 -5.2419 2.00000 160 -5.2186 2.00000 161 -5.1954 2.00000 162 -5.1543 2.00000 163 -5.1375 2.00000 164 -5.1226 2.00000 165 -5.1049 2.00000 166 -5.0905 2.00000 167 -5.0344 2.00000 168 -4.9943 2.00000 169 -4.9578 2.00000 170 -4.9343 2.00000 171 -4.9056 2.00000 172 -4.8862 2.00000 173 -4.8717 2.00000 174 -4.8350 2.00000 175 -4.8229 2.00000 176 -4.8107 2.00000 177 -4.7860 2.00000 178 -4.7547 2.00000 179 -4.7080 2.00000 180 -4.7027 2.00000 181 -4.6690 2.00000 182 -4.6440 2.00000 183 -4.6361 2.00000 184 -4.6214 2.00000 185 -4.5806 2.00000 186 -4.5620 2.00000 187 -4.5441 2.00000 188 -4.5377 2.00000 189 -4.5343 2.00000 190 -4.5138 2.00000 191 -4.4943 2.00000 192 -4.4503 2.00000 193 -4.4314 2.00000 194 -4.4104 2.00000 195 -4.4059 2.00000 196 -4.3951 2.00000 197 -4.3505 2.00000 198 -4.3417 2.00000 199 -4.3262 2.00000 200 -4.2807 2.00000 201 -4.2499 2.00000 202 -4.2094 2.00000 203 -4.1819 2.00000 204 -4.1591 2.00000 205 -4.1443 2.00000 206 -4.1257 2.00000 207 -4.1090 2.00000 208 -4.0857 2.00000 209 -4.0651 2.00000 210 -4.0467 2.00000 211 -4.0380 2.00000 212 -4.0237 2.00000 213 -3.9804 2.00000 214 -3.9046 2.00000 215 -3.8882 2.00000 216 -3.8662 2.00000 217 -3.8391 2.00000 218 -3.8066 2.00000 219 -3.7833 2.00000 220 -3.7693 2.00000 221 -3.7570 2.00000 222 -3.7364 2.00000 223 -3.7169 2.00000 224 -3.6902 2.00000 225 -3.6575 2.00000 226 -3.6264 2.00000 227 -3.6134 2.00000 228 -3.6003 2.00000 229 -3.5938 2.00000 230 -3.5707 2.00000 231 -3.5591 2.00000 232 -3.5523 2.00000 233 -3.5406 2.00000 234 -3.4884 2.00000 235 -3.4796 2.00000 236 -3.4215 2.00000 237 -3.4182 2.00000 238 -3.4015 2.00000 239 -3.3800 2.00000 240 -3.3653 2.00000 241 -3.3591 2.00000 242 -3.3183 2.00000 243 -3.2933 2.00000 244 -3.2752 2.00000 245 -3.2464 2.00000 246 -3.2161 2.00000 247 -3.1891 2.00000 248 -3.1696 2.00000 249 -3.1568 2.00000 250 -3.1498 2.00000 251 -3.1216 2.00000 252 -3.0951 2.00000 253 -3.0762 2.00000 254 -3.0533 2.00000 255 -3.0199 2.00001 256 -3.0053 2.00001 257 -2.9954 2.00001 258 -2.9612 2.00003 259 -2.9571 2.00004 260 -2.9411 2.00006 261 -2.9316 2.00008 262 -2.9000 2.00021 263 -2.8815 2.00034 264 -2.8574 2.00064 265 -2.8513 2.00075 266 -2.8077 2.00211 267 -2.7581 2.00602 268 -2.7428 2.00806 269 -2.6930 2.01888 270 -2.6711 2.02604 271 -2.6591 2.03059 272 -2.6082 2.05321 273 -2.5502 2.07089 274 -2.5427 2.07064 275 -2.5014 2.04796 276 -2.4859 2.02684 277 -2.4551 1.95695 278 -2.4297 1.86650 279 -2.4061 1.75430 280 -2.3939 1.68474 281 2.6970 -0.00000 282 3.1127 0.00000 283 3.6581 0.00000 284 4.0581 0.00000 285 4.3694 0.00000 286 4.3879 0.00000 287 4.4724 0.00000 288 4.5865 0.00000 289 4.6666 0.00000 290 4.8511 0.00000 291 4.9920 0.00000 292 5.0817 0.00000 293 5.1082 0.00000 294 5.2621 0.00000 295 5.2982 0.00000 296 5.3522 0.00000 297 5.3936 0.00000 298 5.4502 0.00000 299 5.5085 0.00000 300 5.5601 0.00000 301 5.5772 0.00000 302 5.7358 0.00000 303 5.7814 0.00000 304 5.8226 0.00000 305 5.8814 0.00000 306 5.9563 0.00000 307 6.0157 0.00000 308 6.1267 0.00000 309 6.1489 0.00000 310 6.2303 0.00000 311 6.2399 0.00000 312 6.2800 0.00000 313 6.3243 0.00000 314 6.3770 0.00000 315 6.4207 0.00000 316 6.4378 0.00000 317 6.4705 0.00000 318 6.4987 0.00000 319 6.5475 0.00000 320 6.5671 0.00000 321 6.6110 0.00000 322 6.6175 0.00000 323 6.6431 0.00000 324 6.7066 0.00000 325 6.7316 0.00000 326 6.7781 0.00000 327 6.7940 0.00000 328 6.8192 0.00000 329 6.8578 0.00000 330 6.8898 0.00000 331 6.9190 0.00000 332 6.9432 0.00000 333 6.9585 0.00000 334 7.0029 0.00000 335 7.0202 0.00000 336 7.0714 0.00000 337 7.1021 0.00000 338 7.1219 0.00000 339 7.1312 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1842 2.00000 2 -21.7202 2.00000 3 -21.5878 2.00000 4 -21.5294 2.00000 5 -21.4599 2.00000 6 -21.4539 2.00000 7 -21.4116 2.00000 8 -21.3445 2.00000 9 -21.2836 2.00000 10 -21.2557 2.00000 11 -21.2303 2.00000 12 -21.1908 2.00000 13 -21.1553 2.00000 14 -21.1374 2.00000 15 -21.1207 2.00000 16 -21.0824 2.00000 17 -21.0342 2.00000 18 -20.9849 2.00000 19 -20.7803 2.00000 20 -20.7697 2.00000 21 -20.7363 2.00000 22 -20.7167 2.00000 23 -20.6648 2.00000 24 -20.6237 2.00000 25 -20.5018 2.00000 26 -20.4807 2.00000 27 -20.4475 2.00000 28 -20.4260 2.00000 29 -20.4149 2.00000 30 -20.3697 2.00000 31 -20.2723 2.00000 32 -20.2382 2.00000 33 -20.1732 2.00000 34 -20.1584 2.00000 35 -20.1502 2.00000 36 -20.1349 2.00000 37 -20.1241 2.00000 38 -20.0583 2.00000 39 -20.0413 2.00000 40 -20.0261 2.00000 41 -19.9827 2.00000 42 -19.9503 2.00000 43 -19.9081 2.00000 44 -19.8901 2.00000 45 -19.8787 2.00000 46 -19.8625 2.00000 47 -19.8392 2.00000 48 -19.8297 2.00000 49 -19.7855 2.00000 50 -19.7803 2.00000 51 -19.7576 2.00000 52 -19.7220 2.00000 53 -19.7100 2.00000 54 -19.7018 2.00000 55 -19.6832 2.00000 56 -19.6811 2.00000 57 -19.6647 2.00000 58 -19.6578 2.00000 59 -19.6463 2.00000 60 -19.6414 2.00000 61 -19.6365 2.00000 62 -19.6282 2.00000 63 -19.6239 2.00000 64 -19.6106 2.00000 65 -19.5960 2.00000 66 -19.5735 2.00000 67 -19.5670 2.00000 68 -19.5474 2.00000 69 -19.5444 2.00000 70 -19.4297 2.00000 71 -11.3008 2.00000 72 -11.2138 2.00000 73 -11.0039 2.00000 74 -10.8997 2.00000 75 -10.8564 2.00000 76 -10.6808 2.00000 77 -10.5204 2.00000 78 -10.4962 2.00000 79 -10.4577 2.00000 80 -10.4174 2.00000 81 -10.3739 2.00000 82 -10.3345 2.00000 83 -10.3071 2.00000 84 -10.1815 2.00000 85 -9.8505 2.00000 86 -9.7948 2.00000 87 -9.7904 2.00000 88 -9.6721 2.00000 89 -9.2933 2.00000 90 -9.1572 2.00000 91 -9.1268 2.00000 92 -9.0660 2.00000 93 -9.0599 2.00000 94 -9.0332 2.00000 95 -8.9996 2.00000 96 -8.9192 2.00000 97 -8.8893 2.00000 98 -8.7908 2.00000 99 -8.7291 2.00000 100 -8.6898 2.00000 101 -8.5523 2.00000 102 -8.4930 2.00000 103 -8.3852 2.00000 104 -8.3527 2.00000 105 -8.2527 2.00000 106 -8.2279 2.00000 107 -8.1494 2.00000 108 -8.0622 2.00000 109 -8.0436 2.00000 110 -8.0215 2.00000 111 -8.0115 2.00000 112 -8.0023 2.00000 113 -7.9388 2.00000 114 -7.8638 2.00000 115 -7.8393 2.00000 116 -7.8176 2.00000 117 -7.8087 2.00000 118 -7.7703 2.00000 119 -7.7486 2.00000 120 -7.7039 2.00000 121 -7.6680 2.00000 122 -7.6006 2.00000 123 -7.5998 2.00000 124 -7.5603 2.00000 125 -7.5550 2.00000 126 -7.5454 2.00000 127 -7.5047 2.00000 128 -7.4915 2.00000 129 -7.4768 2.00000 130 -7.4508 2.00000 131 -7.4062 2.00000 132 -7.3872 2.00000 133 -7.3676 2.00000 134 -7.3447 2.00000 135 -7.3350 2.00000 136 -7.2905 2.00000 137 -7.2441 2.00000 138 -7.2264 2.00000 139 -6.9232 2.00000 140 -6.8666 2.00000 141 -6.7132 2.00000 142 -6.4011 2.00000 143 -6.0049 2.00000 144 -5.8518 2.00000 145 -5.7180 2.00000 146 -5.7103 2.00000 147 -5.6911 2.00000 148 -5.5806 2.00000 149 -5.5517 2.00000 150 -5.4507 2.00000 151 -5.4439 2.00000 152 -5.4100 2.00000 153 -5.3845 2.00000 154 -5.3564 2.00000 155 -5.3096 2.00000 156 -5.2727 2.00000 157 -5.2238 2.00000 158 -5.2147 2.00000 159 -5.1974 2.00000 160 -5.1808 2.00000 161 -5.1605 2.00000 162 -5.1355 2.00000 163 -5.1157 2.00000 164 -5.0910 2.00000 165 -5.0669 2.00000 166 -5.0652 2.00000 167 -5.0396 2.00000 168 -5.0144 2.00000 169 -4.9736 2.00000 170 -4.9633 2.00000 171 -4.9416 2.00000 172 -4.9224 2.00000 173 -4.9172 2.00000 174 -4.8927 2.00000 175 -4.8750 2.00000 176 -4.8438 2.00000 177 -4.8349 2.00000 178 -4.7534 2.00000 179 -4.7375 2.00000 180 -4.7096 2.00000 181 -4.6941 2.00000 182 -4.6620 2.00000 183 -4.6247 2.00000 184 -4.6056 2.00000 185 -4.5891 2.00000 186 -4.5606 2.00000 187 -4.5553 2.00000 188 -4.5257 2.00000 189 -4.5124 2.00000 190 -4.4688 2.00000 191 -4.4648 2.00000 192 -4.4415 2.00000 193 -4.4200 2.00000 194 -4.4000 2.00000 195 -4.3965 2.00000 196 -4.3665 2.00000 197 -4.3249 2.00000 198 -4.2851 2.00000 199 -4.2771 2.00000 200 -4.2683 2.00000 201 -4.2470 2.00000 202 -4.2005 2.00000 203 -4.1810 2.00000 204 -4.1304 2.00000 205 -4.1206 2.00000 206 -4.0961 2.00000 207 -4.0853 2.00000 208 -4.0484 2.00000 209 -4.0352 2.00000 210 -4.0108 2.00000 211 -3.9957 2.00000 212 -3.9648 2.00000 213 -3.9567 2.00000 214 -3.9537 2.00000 215 -3.9393 2.00000 216 -3.9131 2.00000 217 -3.8769 2.00000 218 -3.8425 2.00000 219 -3.7985 2.00000 220 -3.7924 2.00000 221 -3.7734 2.00000 222 -3.7467 2.00000 223 -3.7342 2.00000 224 -3.7217 2.00000 225 -3.7114 2.00000 226 -3.6737 2.00000 227 -3.6669 2.00000 228 -3.6292 2.00000 229 -3.6136 2.00000 230 -3.6015 2.00000 231 -3.5685 2.00000 232 -3.5679 2.00000 233 -3.5498 2.00000 234 -3.5113 2.00000 235 -3.5006 2.00000 236 -3.4583 2.00000 237 -3.4383 2.00000 238 -3.4215 2.00000 239 -3.3952 2.00000 240 -3.3848 2.00000 241 -3.3382 2.00000 242 -3.2786 2.00000 243 -3.2468 2.00000 244 -3.2428 2.00000 245 -3.2211 2.00000 246 -3.2144 2.00000 247 -3.1724 2.00000 248 -3.1632 2.00000 249 -3.1510 2.00000 250 -3.1427 2.00000 251 -3.1076 2.00000 252 -3.0701 2.00000 253 -3.0580 2.00000 254 -3.0447 2.00000 255 -3.0147 2.00001 256 -3.0052 2.00001 257 -2.9721 2.00002 258 -2.9643 2.00003 259 -2.9362 2.00007 260 -2.9284 2.00009 261 -2.9163 2.00013 262 -2.8833 2.00032 263 -2.8704 2.00046 264 -2.8429 2.00092 265 -2.8124 2.00190 266 -2.8100 2.00200 267 -2.7668 2.00505 268 -2.7212 2.01189 269 -2.7111 2.01411 270 -2.6959 2.01805 271 -2.6165 2.04940 272 -2.6046 2.05485 273 -2.5800 2.06479 274 -2.5420 2.07058 275 -2.5237 2.06536 276 -2.4971 2.04285 277 -2.4884 2.03080 278 -2.4596 1.96966 279 -2.4449 1.92428 280 -2.4157 1.80349 281 2.9656 -0.00000 282 3.5267 0.00000 283 3.6119 0.00000 284 3.7952 0.00000 285 4.0444 0.00000 286 4.2287 0.00000 287 4.4586 0.00000 288 4.6545 0.00000 289 4.7116 0.00000 290 4.7381 0.00000 291 4.7925 0.00000 292 4.8900 0.00000 293 5.0441 0.00000 294 5.1289 0.00000 295 5.1852 0.00000 296 5.3167 0.00000 297 5.4767 0.00000 298 5.5681 0.00000 299 5.6381 0.00000 300 5.6466 0.00000 301 5.7611 0.00000 302 5.7860 0.00000 303 5.8303 0.00000 304 5.9106 0.00000 305 5.9543 0.00000 306 5.9953 0.00000 307 6.0404 0.00000 308 6.1153 0.00000 309 6.1836 0.00000 310 6.2124 0.00000 311 6.2188 0.00000 312 6.2505 0.00000 313 6.2917 0.00000 314 6.3480 0.00000 315 6.4312 0.00000 316 6.4564 0.00000 317 6.4812 0.00000 318 6.5522 0.00000 319 6.5895 0.00000 320 6.6090 0.00000 321 6.6669 0.00000 322 6.6817 0.00000 323 6.7099 0.00000 324 6.7496 0.00000 325 6.7656 0.00000 326 6.8067 0.00000 327 6.8279 0.00000 328 6.8547 0.00000 329 6.8662 0.00000 330 6.8983 0.00000 331 6.9267 0.00000 332 6.9433 0.00000 333 6.9710 0.00000 334 6.9885 0.00000 335 7.0227 0.00000 336 7.0360 0.00000 337 7.0639 0.00000 338 7.1224 0.00000 339 7.1712 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1901 2.00000 2 -21.6736 2.00000 3 -21.5779 2.00000 4 -21.5411 2.00000 5 -21.5038 2.00000 6 -21.4591 2.00000 7 -21.4342 2.00000 8 -21.3052 2.00000 9 -21.2456 2.00000 10 -21.2304 2.00000 11 -21.2190 2.00000 12 -21.2131 2.00000 13 -21.1920 2.00000 14 -21.1258 2.00000 15 -21.1231 2.00000 16 -21.1138 2.00000 17 -21.1072 2.00000 18 -20.9036 2.00000 19 -20.8320 2.00000 20 -20.7942 2.00000 21 -20.7623 2.00000 22 -20.6722 2.00000 23 -20.6379 2.00000 24 -20.5544 2.00000 25 -20.5158 2.00000 26 -20.4846 2.00000 27 -20.4628 2.00000 28 -20.4206 2.00000 29 -20.4005 2.00000 30 -20.3855 2.00000 31 -20.3035 2.00000 32 -20.2188 2.00000 33 -20.1990 2.00000 34 -20.1950 2.00000 35 -20.1920 2.00000 36 -20.1347 2.00000 37 -20.1006 2.00000 38 -20.0500 2.00000 39 -20.0350 2.00000 40 -19.9897 2.00000 41 -19.9620 2.00000 42 -19.9347 2.00000 43 -19.9118 2.00000 44 -19.8920 2.00000 45 -19.8774 2.00000 46 -19.8470 2.00000 47 -19.8331 2.00000 48 -19.8161 2.00000 49 -19.7978 2.00000 50 -19.7526 2.00000 51 -19.7343 2.00000 52 -19.7242 2.00000 53 -19.7103 2.00000 54 -19.6999 2.00000 55 -19.6803 2.00000 56 -19.6768 2.00000 57 -19.6646 2.00000 58 -19.6601 2.00000 59 -19.6561 2.00000 60 -19.6446 2.00000 61 -19.6183 2.00000 62 -19.6169 2.00000 63 -19.6117 2.00000 64 -19.6059 2.00000 65 -19.6030 2.00000 66 -19.6016 2.00000 67 -19.5927 2.00000 68 -19.5900 2.00000 69 -19.5671 2.00000 70 -19.4248 2.00000 71 -11.3313 2.00000 72 -11.2645 2.00000 73 -11.0345 2.00000 74 -10.9145 2.00000 75 -10.7101 2.00000 76 -10.6435 2.00000 77 -10.5494 2.00000 78 -10.4579 2.00000 79 -10.4237 2.00000 80 -10.3678 2.00000 81 -10.3601 2.00000 82 -10.3539 2.00000 83 -10.3204 2.00000 84 -10.2648 2.00000 85 -9.9113 2.00000 86 -9.8940 2.00000 87 -9.6933 2.00000 88 -9.6423 2.00000 89 -9.2856 2.00000 90 -9.1294 2.00000 91 -9.1264 2.00000 92 -9.0841 2.00000 93 -9.0447 2.00000 94 -9.0371 2.00000 95 -8.9792 2.00000 96 -8.9686 2.00000 97 -8.8975 2.00000 98 -8.7244 2.00000 99 -8.6336 2.00000 100 -8.4953 2.00000 101 -8.4569 2.00000 102 -8.4469 2.00000 103 -8.4138 2.00000 104 -8.3869 2.00000 105 -8.3626 2.00000 106 -8.2765 2.00000 107 -8.2705 2.00000 108 -8.2232 2.00000 109 -8.2061 2.00000 110 -8.0898 2.00000 111 -7.9973 2.00000 112 -7.9633 2.00000 113 -7.9377 2.00000 114 -7.8732 2.00000 115 -7.8474 2.00000 116 -7.8190 2.00000 117 -7.7847 2.00000 118 -7.7751 2.00000 119 -7.7210 2.00000 120 -7.6711 2.00000 121 -7.6501 2.00000 122 -7.6288 2.00000 123 -7.5966 2.00000 124 -7.5729 2.00000 125 -7.5545 2.00000 126 -7.5414 2.00000 127 -7.5301 2.00000 128 -7.5131 2.00000 129 -7.4622 2.00000 130 -7.4410 2.00000 131 -7.4234 2.00000 132 -7.3959 2.00000 133 -7.3939 2.00000 134 -7.3400 2.00000 135 -7.2926 2.00000 136 -7.2787 2.00000 137 -7.2515 2.00000 138 -7.1819 2.00000 139 -6.9450 2.00000 140 -6.8858 2.00000 141 -6.7342 2.00000 142 -6.3468 2.00000 143 -6.0314 2.00000 144 -5.8276 2.00000 145 -5.6869 2.00000 146 -5.6452 2.00000 147 -5.5146 2.00000 148 -5.4934 2.00000 149 -5.4877 2.00000 150 -5.4583 2.00000 151 -5.4186 2.00000 152 -5.4082 2.00000 153 -5.3870 2.00000 154 -5.3779 2.00000 155 -5.3541 2.00000 156 -5.3206 2.00000 157 -5.3100 2.00000 158 -5.2896 2.00000 159 -5.2309 2.00000 160 -5.2176 2.00000 161 -5.1930 2.00000 162 -5.1501 2.00000 163 -5.1114 2.00000 164 -5.0843 2.00000 165 -5.0491 2.00000 166 -5.0360 2.00000 167 -5.0193 2.00000 168 -4.9973 2.00000 169 -4.9549 2.00000 170 -4.9480 2.00000 171 -4.9272 2.00000 172 -4.9085 2.00000 173 -4.8969 2.00000 174 -4.8895 2.00000 175 -4.8244 2.00000 176 -4.7999 2.00000 177 -4.7789 2.00000 178 -4.7495 2.00000 179 -4.7393 2.00000 180 -4.7093 2.00000 181 -4.6865 2.00000 182 -4.6714 2.00000 183 -4.6462 2.00000 184 -4.6350 2.00000 185 -4.6046 2.00000 186 -4.5958 2.00000 187 -4.5898 2.00000 188 -4.5651 2.00000 189 -4.5400 2.00000 190 -4.5291 2.00000 191 -4.4922 2.00000 192 -4.4576 2.00000 193 -4.4335 2.00000 194 -4.4056 2.00000 195 -4.3963 2.00000 196 -4.3713 2.00000 197 -4.3381 2.00000 198 -4.3227 2.00000 199 -4.2855 2.00000 200 -4.2593 2.00000 201 -4.2130 2.00000 202 -4.1905 2.00000 203 -4.1493 2.00000 204 -4.1328 2.00000 205 -4.1087 2.00000 206 -4.0898 2.00000 207 -4.0761 2.00000 208 -4.0618 2.00000 209 -4.0418 2.00000 210 -4.0241 2.00000 211 -4.0035 2.00000 212 -3.9731 2.00000 213 -3.9522 2.00000 214 -3.9291 2.00000 215 -3.9185 2.00000 216 -3.9029 2.00000 217 -3.8586 2.00000 218 -3.8496 2.00000 219 -3.8324 2.00000 220 -3.8012 2.00000 221 -3.7888 2.00000 222 -3.7505 2.00000 223 -3.7466 2.00000 224 -3.7283 2.00000 225 -3.6780 2.00000 226 -3.6641 2.00000 227 -3.6624 2.00000 228 -3.6244 2.00000 229 -3.6093 2.00000 230 -3.5913 2.00000 231 -3.5514 2.00000 232 -3.5460 2.00000 233 -3.5164 2.00000 234 -3.5032 2.00000 235 -3.4508 2.00000 236 -3.4377 2.00000 237 -3.4258 2.00000 238 -3.4177 2.00000 239 -3.3483 2.00000 240 -3.3366 2.00000 241 -3.3143 2.00000 242 -3.2781 2.00000 243 -3.2610 2.00000 244 -3.2444 2.00000 245 -3.2080 2.00000 246 -3.2041 2.00000 247 -3.1899 2.00000 248 -3.1846 2.00000 249 -3.1491 2.00000 250 -3.1368 2.00000 251 -3.1325 2.00000 252 -3.1108 2.00000 253 -3.0902 2.00000 254 -3.0518 2.00000 255 -3.0487 2.00000 256 -3.0376 2.00000 257 -3.0081 2.00001 258 -2.9807 2.00002 259 -2.9666 2.00003 260 -2.9523 2.00004 261 -2.9044 2.00018 262 -2.8840 2.00032 263 -2.8663 2.00051 264 -2.8499 2.00077 265 -2.8177 2.00168 266 -2.8033 2.00233 267 -2.7863 2.00337 268 -2.7378 2.00885 269 -2.7242 2.01130 270 -2.6950 2.01830 271 -2.6334 2.04159 272 -2.6035 2.05531 273 -2.5969 2.05821 274 -2.5447 2.07080 275 -2.5131 2.05882 276 -2.5005 2.04691 277 -2.4503 1.94238 278 -2.4286 1.86215 279 -2.4253 1.84765 280 -2.4179 1.81373 281 3.1935 0.00000 282 3.3680 0.00000 283 3.5863 0.00000 284 3.6078 0.00000 285 4.1029 0.00000 286 4.2245 0.00000 287 4.3793 0.00000 288 4.6320 0.00000 289 4.6690 0.00000 290 4.7110 0.00000 291 4.8800 0.00000 292 4.8981 0.00000 293 5.1221 0.00000 294 5.1586 0.00000 295 5.2904 0.00000 296 5.3436 0.00000 297 5.5163 0.00000 298 5.5788 0.00000 299 5.6422 0.00000 300 5.6633 0.00000 301 5.7301 0.00000 302 5.7318 0.00000 303 5.7881 0.00000 304 5.8419 0.00000 305 5.9037 0.00000 306 5.9485 0.00000 307 5.9941 0.00000 308 6.0742 0.00000 309 6.1562 0.00000 310 6.1834 0.00000 311 6.2595 0.00000 312 6.2695 0.00000 313 6.2999 0.00000 314 6.4138 0.00000 315 6.4488 0.00000 316 6.4835 0.00000 317 6.5025 0.00000 318 6.5154 0.00000 319 6.5512 0.00000 320 6.5754 0.00000 321 6.6296 0.00000 322 6.6727 0.00000 323 6.6850 0.00000 324 6.7221 0.00000 325 6.7771 0.00000 326 6.7850 0.00000 327 6.8492 0.00000 328 6.8779 0.00000 329 6.8995 0.00000 330 6.9300 0.00000 331 6.9540 0.00000 332 6.9740 0.00000 333 7.0086 0.00000 334 7.0216 0.00000 335 7.0558 0.00000 336 7.0969 0.00000 337 7.1067 0.00000 338 7.1357 0.00000 339 7.1625 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1728 2.00000 2 -21.6806 2.00000 3 -21.5664 2.00000 4 -21.5138 2.00000 5 -21.4708 2.00000 6 -21.4300 2.00000 7 -21.4065 2.00000 8 -21.3834 2.00000 9 -21.3734 2.00000 10 -21.3390 2.00000 11 -21.2847 2.00000 12 -21.2239 2.00000 13 -21.1698 2.00000 14 -21.0979 2.00000 15 -21.0786 2.00000 16 -21.0495 2.00000 17 -20.9622 2.00000 18 -20.9113 2.00000 19 -20.8953 2.00000 20 -20.7938 2.00000 21 -20.7676 2.00000 22 -20.7442 2.00000 23 -20.6586 2.00000 24 -20.5723 2.00000 25 -20.5397 2.00000 26 -20.5136 2.00000 27 -20.4342 2.00000 28 -20.4004 2.00000 29 -20.3377 2.00000 30 -20.3087 2.00000 31 -20.2762 2.00000 32 -20.2190 2.00000 33 -20.2030 2.00000 34 -20.1614 2.00000 35 -20.0986 2.00000 36 -20.0827 2.00000 37 -20.0529 2.00000 38 -20.0184 2.00000 39 -20.0150 2.00000 40 -20.0009 2.00000 41 -19.9944 2.00000 42 -19.9875 2.00000 43 -19.9463 2.00000 44 -19.9338 2.00000 45 -19.8761 2.00000 46 -19.8553 2.00000 47 -19.8424 2.00000 48 -19.8251 2.00000 49 -19.7946 2.00000 50 -19.7819 2.00000 51 -19.7576 2.00000 52 -19.7184 2.00000 53 -19.7077 2.00000 54 -19.7034 2.00000 55 -19.6811 2.00000 56 -19.6800 2.00000 57 -19.6723 2.00000 58 -19.6685 2.00000 59 -19.6485 2.00000 60 -19.6447 2.00000 61 -19.6386 2.00000 62 -19.6271 2.00000 63 -19.6229 2.00000 64 -19.6118 2.00000 65 -19.6063 2.00000 66 -19.5962 2.00000 67 -19.5947 2.00000 68 -19.5900 2.00000 69 -19.5824 2.00000 70 -19.4204 2.00000 71 -11.1620 2.00000 72 -11.0220 2.00000 73 -10.9645 2.00000 74 -10.9317 2.00000 75 -10.8989 2.00000 76 -10.7385 2.00000 77 -10.6929 2.00000 78 -10.6405 2.00000 79 -10.5864 2.00000 80 -10.5444 2.00000 81 -10.3504 2.00000 82 -10.2140 2.00000 83 -10.1958 2.00000 84 -10.1604 2.00000 85 -9.8208 2.00000 86 -9.7694 2.00000 87 -9.7381 2.00000 88 -9.5830 2.00000 89 -9.3694 2.00000 90 -9.2909 2.00000 91 -9.2386 2.00000 92 -9.1246 2.00000 93 -9.0162 2.00000 94 -8.9604 2.00000 95 -8.9240 2.00000 96 -8.8302 2.00000 97 -8.7461 2.00000 98 -8.6249 2.00000 99 -8.6198 2.00000 100 -8.6015 2.00000 101 -8.5672 2.00000 102 -8.4431 2.00000 103 -8.4313 2.00000 104 -8.4141 2.00000 105 -8.3823 2.00000 106 -8.3227 2.00000 107 -8.2916 2.00000 108 -8.2735 2.00000 109 -8.2369 2.00000 110 -8.0696 2.00000 111 -8.0121 2.00000 112 -7.9707 2.00000 113 -7.9008 2.00000 114 -7.8951 2.00000 115 -7.7687 2.00000 116 -7.7552 2.00000 117 -7.7457 2.00000 118 -7.7300 2.00000 119 -7.7171 2.00000 120 -7.6845 2.00000 121 -7.6607 2.00000 122 -7.6384 2.00000 123 -7.6149 2.00000 124 -7.5910 2.00000 125 -7.5480 2.00000 126 -7.5241 2.00000 127 -7.5084 2.00000 128 -7.4994 2.00000 129 -7.4819 2.00000 130 -7.4643 2.00000 131 -7.4446 2.00000 132 -7.4072 2.00000 133 -7.3788 2.00000 134 -7.3588 2.00000 135 -7.3215 2.00000 136 -7.2975 2.00000 137 -7.2754 2.00000 138 -7.2148 2.00000 139 -6.9051 2.00000 140 -6.8677 2.00000 141 -6.7295 2.00000 142 -6.4022 2.00000 143 -5.9782 2.00000 144 -5.8426 2.00000 145 -5.6807 2.00000 146 -5.6331 2.00000 147 -5.5586 2.00000 148 -5.5473 2.00000 149 -5.5381 2.00000 150 -5.4568 2.00000 151 -5.4379 2.00000 152 -5.3775 2.00000 153 -5.3732 2.00000 154 -5.3305 2.00000 155 -5.3130 2.00000 156 -5.2840 2.00000 157 -5.2679 2.00000 158 -5.2405 2.00000 159 -5.2115 2.00000 160 -5.1941 2.00000 161 -5.1691 2.00000 162 -5.1353 2.00000 163 -5.1170 2.00000 164 -5.0904 2.00000 165 -5.0858 2.00000 166 -5.0551 2.00000 167 -5.0507 2.00000 168 -5.0033 2.00000 169 -4.9974 2.00000 170 -4.9637 2.00000 171 -4.9591 2.00000 172 -4.9225 2.00000 173 -4.8826 2.00000 174 -4.8591 2.00000 175 -4.8304 2.00000 176 -4.8177 2.00000 177 -4.7630 2.00000 178 -4.7554 2.00000 179 -4.7453 2.00000 180 -4.7152 2.00000 181 -4.6849 2.00000 182 -4.6707 2.00000 183 -4.6652 2.00000 184 -4.6479 2.00000 185 -4.6348 2.00000 186 -4.6127 2.00000 187 -4.5908 2.00000 188 -4.5707 2.00000 189 -4.5403 2.00000 190 -4.5052 2.00000 191 -4.4903 2.00000 192 -4.4661 2.00000 193 -4.4264 2.00000 194 -4.4056 2.00000 195 -4.3822 2.00000 196 -4.3259 2.00000 197 -4.2997 2.00000 198 -4.2805 2.00000 199 -4.2565 2.00000 200 -4.1974 2.00000 201 -4.1901 2.00000 202 -4.1587 2.00000 203 -4.1390 2.00000 204 -4.1307 2.00000 205 -4.1116 2.00000 206 -4.0938 2.00000 207 -4.0767 2.00000 208 -4.0500 2.00000 209 -4.0446 2.00000 210 -4.0085 2.00000 211 -3.9996 2.00000 212 -3.9771 2.00000 213 -3.9328 2.00000 214 -3.9138 2.00000 215 -3.8939 2.00000 216 -3.8799 2.00000 217 -3.8643 2.00000 218 -3.8540 2.00000 219 -3.8172 2.00000 220 -3.8079 2.00000 221 -3.7759 2.00000 222 -3.7608 2.00000 223 -3.7463 2.00000 224 -3.7343 2.00000 225 -3.7282 2.00000 226 -3.6894 2.00000 227 -3.6716 2.00000 228 -3.6650 2.00000 229 -3.6582 2.00000 230 -3.6479 2.00000 231 -3.6260 2.00000 232 -3.5712 2.00000 233 -3.5676 2.00000 234 -3.5153 2.00000 235 -3.4788 2.00000 236 -3.4626 2.00000 237 -3.4360 2.00000 238 -3.4212 2.00000 239 -3.3839 2.00000 240 -3.3526 2.00000 241 -3.3199 2.00000 242 -3.3011 2.00000 243 -3.2734 2.00000 244 -3.2722 2.00000 245 -3.2540 2.00000 246 -3.1865 2.00000 247 -3.1625 2.00000 248 -3.1591 2.00000 249 -3.1412 2.00000 250 -3.1225 2.00000 251 -3.0766 2.00000 252 -3.0639 2.00000 253 -3.0429 2.00000 254 -3.0251 2.00000 255 -2.9933 2.00001 256 -2.9772 2.00002 257 -2.9716 2.00002 258 -2.9549 2.00004 259 -2.9368 2.00007 260 -2.9341 2.00008 261 -2.8997 2.00021 262 -2.8899 2.00027 263 -2.8719 2.00044 264 -2.8554 2.00067 265 -2.8300 2.00126 266 -2.8207 2.00157 267 -2.7888 2.00320 268 -2.7413 2.00828 269 -2.7180 2.01257 270 -2.6975 2.01761 271 -2.6397 2.03879 272 -2.5742 2.06666 273 -2.5677 2.06842 274 -2.5415 2.07052 275 -2.5296 2.06780 276 -2.5232 2.06508 277 -2.4938 2.03865 278 -2.4852 2.02562 279 -2.4672 1.98924 280 -2.4438 1.92061 281 3.3989 0.00000 282 3.5979 0.00000 283 3.9093 0.00000 284 3.9824 0.00000 285 4.0118 0.00000 286 4.0471 0.00000 287 4.1792 0.00000 288 4.2547 0.00000 289 4.5281 0.00000 290 4.5911 0.00000 291 4.7218 0.00000 292 4.7529 0.00000 293 4.8913 0.00000 294 5.0439 0.00000 295 5.2207 0.00000 296 5.2875 0.00000 297 5.2991 0.00000 298 5.4158 0.00000 299 5.4472 0.00000 300 5.5642 0.00000 301 5.6383 0.00000 302 5.7119 0.00000 303 5.8800 0.00000 304 6.0074 0.00000 305 6.0626 0.00000 306 6.1498 0.00000 307 6.1782 0.00000 308 6.2282 0.00000 309 6.2935 0.00000 310 6.3102 0.00000 311 6.3715 0.00000 312 6.4162 0.00000 313 6.4395 0.00000 314 6.4718 0.00000 315 6.5077 0.00000 316 6.5615 0.00000 317 6.5875 0.00000 318 6.6319 0.00000 319 6.6567 0.00000 320 6.6682 0.00000 321 6.7048 0.00000 322 6.7630 0.00000 323 6.7715 0.00000 324 6.8159 0.00000 325 6.8390 0.00000 326 6.8726 0.00000 327 6.8832 0.00000 328 6.9031 0.00000 329 6.9290 0.00000 330 6.9462 0.00000 331 6.9870 0.00000 332 7.0004 0.00000 333 7.0123 0.00000 334 7.0229 0.00000 335 7.0406 0.00000 336 7.0716 0.00000 337 7.1097 0.00000 338 7.1194 0.00000 339 7.1411 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.185 26.771 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002 26.771 37.363 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 -0.002 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000 -0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000 -0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981 -0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000 -0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.893 -0.001 -0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.893 total augmentation occupancy for first ion, spin component: 1 13.351 -7.074 0.204 0.026 0.072 -0.083 -0.012 -0.031 -7.074 3.879 -0.121 -0.018 -0.041 0.048 0.007 0.018 0.204 -0.121 5.978 0.056 -0.115 -1.968 -0.014 0.044 0.026 -0.018 0.056 6.435 0.021 -0.014 -2.145 -0.009 0.072 -0.041 -0.115 0.021 5.967 0.044 -0.009 -1.960 -0.083 0.048 -1.968 -0.014 0.044 0.668 0.005 -0.017 -0.012 0.007 -0.014 -2.145 -0.009 0.005 0.735 0.003 -0.031 0.018 0.044 -0.009 -1.960 -0.017 0.003 0.664 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57544.96181 57697.15451-69089.88524 20.81677 282.84947 -216.03120 Hartree 67679.42509 67417.39429-56934.83906 32.39479 281.85569 -99.92538 E(xc) -2611.23958 -2609.14443 -2610.93258 0.88025 -0.08519 -0.49170 Local ************************118131.42407 -28.42191 -567.38772 275.52373 n-local -802.35924 -794.00759 -778.30001 -8.92034 -1.55282 -2.30028 augment 337.20527 330.56524 328.84758 -0.45198 0.35496 2.72349 Kinetic 10564.13552 10457.83933 10428.33360 -9.20285 4.40933 41.07485 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7273326 -24.6428755 -41.7544521 7.0947207 0.4437002 0.5735055 in kB -11.3274798 -17.7488250 -30.0732949 5.1099133 0.3195713 0.4130625 external PRESSURE = -19.7165332 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.418E+01 0.105E+02 0.736E+02 -.378E+01 -.973E+01 -.736E+02 -.430E+00 -.682E+00 -.499E-03 0.331E-03 -.125E-04 0.245E-03 0.226E+01 0.764E+01 0.232E+03 -.240E+01 -.741E+01 -.231E+03 0.734E-01 -.279E+00 -.386E+00 0.342E-03 0.159E-04 0.117E-04 0.382E+02 0.537E+02 -.456E+03 -.381E+02 -.549E+02 0.456E+03 -.461E-01 0.122E+01 -.163E+00 0.790E-04 0.110E-03 0.905E-04 0.211E+01 -.923E+01 0.508E+03 -.246E+01 0.119E+02 -.510E+03 0.329E+00 -.270E+01 0.137E+01 0.381E-03 -.267E-03 0.249E-03 0.150E+02 -.206E+01 -.752E+02 -.126E+02 0.273E+01 0.756E+02 -.257E+01 -.388E+00 -.983E+00 0.184E-04 -.510E-04 0.275E-03 0.817E+01 0.258E+00 0.376E+03 -.796E+01 -.952E-01 -.376E+03 -.197E+00 -.155E+00 0.182E+00 0.149E-03 -.133E-03 0.410E-03 -.118E+02 0.337E+01 -.220E+03 0.599E+01 -.102E+01 0.221E+03 0.581E+01 -.243E+01 -.120E+01 0.226E-03 -.490E-04 0.190E-03 -.645E-01 0.627E+00 0.752E+02 0.619E-01 -.677E+00 -.752E+02 -.378E-01 -.878E-01 0.869E-01 0.272E-03 0.296E-04 0.200E-03 -.317E+00 0.582E+01 0.228E+03 0.296E+00 -.544E+01 -.228E+03 0.406E-01 -.364E+00 -.293E+00 0.264E-03 0.518E-05 0.592E-04 0.170E+02 -.514E+02 -.454E+03 -.178E+02 0.523E+02 0.455E+03 0.864E+00 -.975E+00 -.487E+00 0.206E-04 -.444E-04 0.248E-03 0.294E+01 -.144E+02 0.510E+03 -.317E+01 0.170E+02 -.511E+03 0.243E+00 -.260E+01 0.153E+01 0.248E-03 0.182E-03 -.389E-04 0.114E+02 0.300E+01 -.100E+03 -.107E+02 -.322E+01 0.995E+02 -.443E+00 0.146E+00 0.539E+00 0.130E-04 0.706E-04 0.239E-03 0.664E+01 -.218E+01 0.374E+03 -.655E+01 0.217E+01 -.374E+03 -.968E-01 -.263E-01 0.259E+00 0.135E-03 0.167E-03 0.337E-03 0.232E+01 0.119E+02 -.273E+03 -.116E+01 -.121E+02 0.273E+03 -.116E+01 0.264E+00 -.699E+00 0.247E-03 0.346E-04 0.502E-04 -.336E+01 -.201E+01 0.810E+02 0.348E+01 0.149E+01 -.815E+02 -.613E-01 0.428E+00 0.233E+00 -.357E-03 0.923E-05 0.257E-03 -.640E+01 0.631E+01 0.228E+03 0.641E+01 -.599E+01 -.228E+03 0.639E-01 -.324E+00 0.168E+00 -.353E-03 0.322E-04 0.254E-03 -.456E+02 0.913E+02 -.482E+03 0.425E+02 -.876E+02 0.480E+03 0.296E+01 -.378E+01 0.217E+01 -.101E-03 0.544E-04 0.782E-05 -.572E+01 -.442E+01 0.511E+03 0.527E+01 0.723E+01 -.513E+03 0.455E+00 -.280E+01 0.152E+01 -.253E-03 -.266E-03 0.496E-03 0.241E+01 -.163E+02 -.664E+02 -.289E+01 0.175E+02 0.660E+02 0.292E+00 -.349E+00 0.125E+00 0.320E-05 -.106E-03 0.593E-04 -.123E+01 0.605E+00 0.381E+03 0.128E+01 -.666E+00 -.381E+03 -.210E-01 0.682E-01 -.457E+00 -.193E-03 -.113E-03 0.188E-03 -.695E+01 -.216E+02 -.223E+03 0.975E+01 0.217E+02 0.222E+03 -.279E+01 -.421E-02 0.141E+01 -.242E-03 -.107E-03 0.219E-03 -.290E+01 -.813E+01 0.749E+02 0.274E+01 0.719E+01 -.746E+02 0.105E+00 0.885E+00 -.225E+00 -.373E-03 0.828E-04 0.283E-03 0.807E-03 0.458E+01 0.233E+03 0.285E+00 -.437E+01 -.233E+03 -.287E+00 -.180E+00 0.178E+00 -.205E-03 -.237E-04 0.299E-03 -.138E+02 -.834E+02 -.458E+03 0.114E+02 0.847E+02 0.463E+03 0.245E+01 -.129E+01 -.521E+01 -.571E-04 -.501E-04 -.249E-04 -.648E+01 -.667E+01 0.512E+03 0.589E+01 0.946E+01 -.514E+03 0.585E+00 -.278E+01 0.153E+01 -.269E-03 0.185E-03 0.315E-03 -.397E+01 0.267E+01 -.104E+03 0.291E+01 -.416E+01 0.102E+03 0.144E+01 0.836E+00 0.248E+01 0.101E-04 0.117E-03 0.746E-04 -.262E+01 -.645E+01 0.386E+03 0.242E+01 0.605E+01 -.385E+03 0.207E+00 0.391E+00 -.209E+00 -.122E-03 0.160E-03 0.248E-04 -.240E+02 0.228E+02 -.281E+03 0.209E+02 -.225E+02 0.280E+03 0.300E+01 -.296E+00 0.111E+01 -.265E-03 0.120E-03 0.160E-03 -.353E+02 0.242E+02 -.540E+03 0.395E+02 -.241E+02 0.537E+03 -.418E+01 -.158E+00 0.297E+01 -.300E-04 -.971E-04 0.136E-03 0.576E+01 0.651E+02 -.566E+03 -.789E+01 -.640E+02 0.563E+03 0.213E+01 -.124E+01 0.297E+01 0.102E-03 -.699E-05 -.401E-04 0.333E+02 -.192E+02 -.560E+03 -.299E+02 0.192E+02 0.563E+03 -.363E+01 0.287E+00 -.271E+01 0.196E-04 -.146E-03 -.246E-03 0.760E+02 -.478E+02 0.903E+03 -.958E+02 0.408E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.570E-04 0.108E-03 -.582E-03 0.511E+02 -.268E+02 -.114E+03 -.614E+02 0.389E+02 0.127E+03 0.102E+02 -.121E+02 -.129E+02 0.431E-04 -.153E-04 0.425E-03 0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.706E+01 -.458E+03 0.240E+02 0.177E+01 -.459E+00 0.669E-03 -.100E-03 0.145E-03 0.724E+02 0.957E+02 -.345E+03 -.786E+02 -.106E+03 0.326E+03 0.612E+01 0.105E+02 0.188E+02 0.294E-03 -.508E-04 0.351E-03 -.384E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.147E+02 0.314E-03 -.390E-03 0.372E-03 -.636E+02 -.290E+02 0.694E+02 0.820E+02 0.384E+02 -.784E+02 -.184E+02 -.953E+01 0.897E+01 0.465E-03 -.866E-04 0.255E-03 -.857E+02 0.663E+01 0.448E+03 0.107E+03 -.921E+01 -.448E+03 -.212E+02 0.247E+01 -.265E+00 0.554E-04 -.224E-03 0.394E-03 0.540E+01 -.247E+02 -.643E+03 0.466E+01 0.115E+02 0.661E+03 -.101E+02 0.133E+02 -.189E+02 0.195E-03 -.283E-03 0.264E-03 0.169E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 -.182E-03 -.189E-03 0.899E-03 0.619E+02 -.475E+01 -.970E+02 -.760E+02 0.119E+01 0.810E+02 0.136E+02 0.292E+01 0.174E+02 0.436E-03 -.144E-03 0.251E-04 0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.170E+01 -.212E+02 -.466E+01 0.528E-03 -.298E-03 0.541E-03 0.445E+02 -.731E+02 -.326E+03 -.505E+02 0.882E+02 0.343E+03 0.607E+01 -.151E+02 -.167E+02 0.108E-03 -.195E-03 0.428E-03 -.217E+02 0.970E+02 0.160E+03 0.286E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.904E+01 0.800E-03 0.136E-03 -.545E-04 0.751E+02 0.899E+02 -.857E+03 -.785E+02 -.735E+02 0.887E+03 0.342E+01 -.165E+02 -.302E+02 -.637E-04 0.250E-03 0.458E-04 -.257E+02 -.457E+02 0.303E+03 0.322E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.156E-03 -.974E-04 0.267E-03 -.708E+02 0.125E+03 -.919E+03 0.748E+02 -.132E+03 0.942E+03 -.403E+01 0.690E+01 -.222E+02 -.866E-04 0.249E-04 0.571E-04 0.892E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.913E+03 0.262E+02 0.448E+01 0.202E+02 0.457E-03 -.115E-03 0.570E-03 0.721E+02 -.438E+02 -.681E+02 -.877E+02 0.530E+02 0.772E+02 0.154E+02 -.906E+01 -.943E+01 -.350E-04 -.548E-04 0.457E-03 0.103E+03 -.241E+00 0.456E+03 -.127E+03 -.123E+01 -.456E+03 0.240E+02 0.155E+01 -.635E+00 0.632E-03 0.163E-03 0.203E-03 -.820E+02 0.348E+01 -.423E+03 0.101E+03 -.180E+02 0.409E+03 -.187E+02 0.145E+02 0.139E+02 0.385E-03 0.843E-04 -.159E-04 -.465E+02 0.852E+02 0.862E+03 0.406E+02 -.114E+03 -.846E+03 0.584E+01 0.288E+02 -.161E+02 0.296E-03 0.328E-03 0.245E-03 -.511E+02 -.410E+02 0.611E+02 0.656E+02 0.516E+02 -.721E+02 -.146E+02 -.105E+02 0.110E+02 0.407E-03 0.110E-03 0.294E-03 -.892E+02 0.378E+01 0.447E+03 0.111E+03 -.549E+01 -.447E+03 -.219E+02 0.165E+01 -.433E+00 0.103E-03 0.124E-03 0.358E-03 -.690E+02 0.775E+02 -.705E+03 0.889E+02 -.867E+02 0.722E+03 -.199E+02 0.917E+01 -.170E+02 0.260E-03 0.208E-03 0.730E-04 0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.229E+01 0.233E+02 0.223E+01 -.250E-03 0.340E-03 0.737E-03 0.428E+02 0.248E+02 -.142E+03 -.536E+02 -.288E+02 0.124E+03 0.112E+02 0.425E+01 0.169E+02 0.464E-03 0.161E-03 0.526E-04 0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.615E-03 0.230E-03 0.527E-03 0.568E+02 0.201E+01 -.402E+03 -.685E+02 0.589E+00 0.419E+03 0.117E+02 -.259E+01 -.173E+02 0.172E-03 0.939E-04 0.297E-03 -.357E+02 0.774E+02 0.132E+03 0.452E+02 -.965E+02 -.119E+03 -.944E+01 0.191E+02 -.132E+02 0.668E-03 0.286E-04 -.532E-04 -.410E+02 -.393E+02 0.346E+03 0.519E+02 0.497E+02 -.362E+03 -.108E+02 -.104E+02 0.159E+02 0.287E-03 -.439E-04 0.290E-03 -.131E+03 -.931E+02 -.905E+03 0.144E+03 0.101E+03 0.926E+03 -.131E+02 -.760E+01 -.209E+02 -.281E-04 -.241E-03 0.143E-04 0.691E+02 -.473E+02 0.910E+03 -.904E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.309E-03 0.706E-04 0.663E-03 0.540E+02 -.192E+02 -.119E+03 -.671E+02 0.329E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 -.233E-04 0.446E-05 0.153E-03 0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.449E-03 0.475E-04 0.379E-03 -.129E+02 0.113E+03 -.337E+03 0.269E+01 -.128E+03 0.318E+03 0.102E+02 0.151E+02 0.191E+02 -.180E-03 -.746E-04 0.229E-03 -.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.215E-03 -.336E-03 0.742E-03 -.773E+02 -.455E+02 0.116E+03 0.953E+02 0.570E+02 -.130E+03 -.180E+02 -.114E+02 0.136E+02 -.495E-03 -.162E-03 0.300E-03 -.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.389E-03 -.163E-03 0.212E-03 -.650E+02 -.106E+03 -.482E+03 0.732E+02 0.130E+03 0.477E+03 -.823E+01 -.243E+02 0.529E+01 -.221E-03 -.210E-03 0.305E-03 -.910E-01 0.700E+02 0.696E+03 0.511E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.326E-03 -.234E-03 0.337E-03 0.732E+01 0.608E+02 -.124E+03 -.115E+02 -.765E+02 0.110E+03 0.530E+01 0.154E+02 0.122E+02 -.499E-03 -.122E-03 0.562E-03 0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.572E-03 -.400E-03 0.575E-03 -.253E+01 -.147E+03 -.321E+03 -.467E+01 0.168E+03 0.335E+03 0.719E+01 -.211E+02 -.140E+02 -.118E-03 -.130E-03 0.170E-03 -.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.876E-03 0.113E-03 0.467E-03 0.219E+02 0.221E+03 -.892E+03 -.282E+02 -.245E+03 0.906E+03 0.637E+01 0.240E+02 -.147E+02 0.484E-04 0.138E-03 -.139E-03 -.144E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.854E-04 -.420E-04 0.196E-03 0.806E+02 0.121E+03 -.992E+03 -.931E+02 -.124E+03 0.102E+04 0.125E+02 0.321E+01 -.289E+02 0.155E-03 0.199E-03 -.160E-04 0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.262E-03 -.248E-03 0.133E-02 0.449E+02 -.572E+02 -.112E+03 -.560E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.674E-04 -.440E-04 0.203E-03 0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.341E-03 0.128E-03 0.445E-03 0.855E+01 0.346E+01 -.491E+03 -.941E+01 -.181E+02 0.481E+03 0.837E+00 0.146E+02 0.107E+02 -.262E-03 0.758E-04 0.151E-03 -.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.269E-03 0.535E-03 0.770E-03 -.604E+02 -.363E+02 0.812E+02 0.754E+02 0.484E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 -.510E-03 0.235E-03 0.367E-03 -.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.352E-03 0.222E-03 0.199E-03 -.108E+03 0.612E+02 -.643E+03 0.127E+03 -.690E+02 0.651E+03 -.189E+02 0.774E+01 -.744E+01 -.326E-03 0.186E-03 0.121E-03 0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.361E+01 0.299E-03 0.171E-03 0.163E-03 0.472E+02 0.639E+02 -.179E+03 -.610E+02 -.771E+02 0.163E+03 0.130E+02 0.134E+02 0.176E+02 -.449E-03 0.196E-03 0.478E-03 0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.604E-03 0.184E-03 0.340E-03 0.278E+02 0.171E+02 -.389E+03 -.380E+02 -.105E+02 0.401E+03 0.102E+02 -.662E+01 -.122E+02 -.161E-03 0.157E-03 0.176E-03 -.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.769E-03 -.826E-05 0.469E-03 0.858E+02 -.114E+03 -.650E+03 -.106E+03 0.115E+03 0.631E+03 0.198E+02 -.788E+00 0.193E+02 0.587E-04 -.444E-04 -.142E-03 -.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.228E-03 0.119E-03 0.288E-03 0.275E+02 -.122E+03 -.861E+03 -.370E+00 0.989E+02 0.861E+03 -.273E+02 0.226E+02 -.117E+01 0.429E-03 -.845E-04 0.315E-04 0.866E+02 0.913E+02 -.919E+03 -.970E+02 -.947E+02 0.933E+03 0.104E+02 0.328E+01 -.137E+02 0.973E-05 -.284E-03 -.107E-03 0.142E+02 -.225E+02 -.507E+03 -.349E+02 0.489E+02 0.500E+03 0.207E+02 -.265E+02 0.692E+01 0.272E-03 -.239E-03 0.157E-03 -.783E+02 -.170E+03 -.945E+03 0.106E+03 0.164E+03 0.971E+03 -.280E+02 0.621E+01 -.262E+02 -.952E-04 -.355E-04 -.368E-03 -.119E+03 0.563E+01 -.920E+03 0.142E+03 0.251E+02 0.931E+03 -.230E+02 -.307E+02 -.105E+02 -.884E-04 -.115E-03 0.334E-03 0.747E+02 -.145E+03 -.682E+03 -.862E+02 0.167E+03 0.656E+03 0.114E+02 -.224E+02 0.264E+02 -.300E-03 -.549E-04 0.978E-04 -.110E+03 0.110E+03 -.921E+03 0.107E+03 -.146E+03 0.933E+03 0.284E+01 0.368E+02 -.118E+02 0.262E-03 -.414E-03 -.238E-03 0.148E+03 -.137E+03 -.849E+03 -.178E+03 0.158E+03 0.832E+03 0.298E+02 -.216E+02 0.172E+02 -.845E-04 -.343E-03 -.521E-03 -.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.470E-05 -.149E-03 -.390E-04 -.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.217E-04 -.126E-03 0.689E-04 -.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.812E-04 0.777E-04 0.619E-04 -.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.426E-04 0.653E-04 0.762E-04 -.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.643E-04 -.667E-04 0.739E-04 -.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.230E-04 -.116E-03 0.970E-04 -.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.492E-04 0.220E-04 0.153E-03 -.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.320E-04 0.782E-04 0.109E-03 -.273E+02 0.399E+02 -.282E+02 0.325E+02 -.433E+02 0.236E+02 -.525E+01 0.336E+01 0.463E+01 0.133E-04 -.197E-04 0.113E-04 0.454E+02 0.544E+02 -.943E+02 -.512E+02 -.590E+02 0.908E+02 0.577E+01 0.464E+01 0.341E+01 -.266E-04 0.386E-04 0.126E-04 0.491E+02 -.743E+02 -.145E+03 -.540E+02 0.808E+02 0.145E+03 0.503E+01 -.652E+01 0.559E+00 0.130E-04 -.570E-05 -.511E-04 -.256E+02 0.742E+02 -.160E+03 0.277E+02 -.819E+02 0.160E+03 -.218E+01 0.777E+01 -.280E+00 -.117E-04 0.963E-05 0.456E-04 0.243E+02 -.548E+01 -.193E+03 -.287E+02 0.300E+01 0.199E+03 0.439E+01 0.249E+01 -.632E+01 0.459E-04 0.778E-05 -.815E-04 -.755E+02 -.542E+02 -.162E+03 0.816E+02 0.598E+02 0.164E+03 -.606E+01 -.556E+01 -.125E+01 0.829E-04 -.288E-04 -.440E-04 -.568E+01 -.275E+01 -.196E+03 0.766E+01 0.181E+01 0.203E+03 -.200E+01 0.954E+00 -.782E+01 -.552E-05 -.789E-04 -.389E-04 0.358E+02 -.791E+02 -.202E+03 -.381E+02 0.849E+02 0.209E+03 0.222E+01 -.555E+01 -.631E+01 0.445E-04 -.122E-03 -.117E-03 ----------------------------------------------------------------------------------------------- -.931E+02 -.846E+02 0.476E+02 0.476E-12 -.185E-12 0.324E-11 0.931E+02 0.845E+02 -.476E+02 0.526E-03 -.166E-02 0.231E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.031807 0.041842 0.017182 3.58065 1.22216 7.20237 -0.061203 -0.053329 0.026460 2.96422 0.87558 14.27831 0.061307 -0.010612 0.056638 0.91763 3.88766 3.51309 -0.025978 -0.007662 0.091973 0.84938 3.73618 10.84339 -0.160282 0.288762 -0.594514 3.36384 3.62790 5.36278 0.017865 0.007549 0.071974 3.32184 3.42667 12.59122 -0.009636 -0.069433 -0.023650 1.19462 6.16473 8.95528 -0.039890 -0.138001 0.103576 3.63807 6.09720 7.19090 0.019521 0.016580 0.108072 3.08935 5.83492 14.38614 0.137208 -0.029900 0.429044 1.04515 8.74535 3.44062 0.020325 -0.006887 0.098816 0.79931 8.55019 10.86674 0.234628 -0.074180 -0.080773 3.44327 8.50887 5.35962 -0.006806 -0.041418 0.102794 3.30627 8.19914 12.62121 0.001283 0.143001 -0.098864 6.02722 1.70194 9.06670 0.055982 -0.091142 -0.225097 8.41137 0.97806 7.22696 0.071434 0.002759 0.006449 7.91324 1.19520 14.45149 -0.088847 -0.024378 0.046363 5.75312 3.60997 3.48643 0.013085 0.016355 0.091247 5.78579 4.15253 10.80634 -0.181600 0.868147 -0.304539 8.19149 3.40094 5.38287 0.025008 0.007563 0.092890 8.10301 3.44803 12.56173 0.011712 0.028242 0.013618 6.09912 6.62892 9.02959 -0.058617 -0.057467 0.114019 8.47371 5.90592 7.15372 -0.001115 0.033550 0.083351 7.93417 6.40740 15.30463 -0.040017 0.090661 0.040568 5.82431 8.48726 3.46446 -0.001521 0.014682 0.091385 5.68854 9.02657 10.85883 0.378466 -0.655975 0.566184 8.28989 8.29991 5.31138 0.006970 -0.007454 0.133964 8.13153 8.34453 12.77495 -0.038623 0.057744 0.004143 9.39471 3.78966 15.24157 0.023502 -0.018878 -0.051885 5.29706 2.13048 15.30850 0.001779 -0.078437 -0.082412 6.09406 4.70969 16.91053 -0.231415 0.266568 0.287626 0.63546 0.18203 2.42785 -0.013289 -0.007358 -0.032831 0.73207 0.31376 10.27931 -0.122068 0.004141 -0.075286 2.87554 2.37976 6.29488 -0.005715 0.043005 -0.022592 2.99419 1.84784 12.96167 -0.021936 0.044164 -0.083465 1.44258 2.65182 2.52740 0.007079 0.005538 -0.043308 1.45982 2.72874 9.72879 -0.026343 -0.078641 -0.030761 4.01271 4.80434 6.28263 0.008070 -0.109513 -0.059856 3.44878 4.31354 13.95762 -0.039024 0.049781 -0.038594 4.47080 3.04400 4.31939 0.058742 -0.023147 -0.053361 4.30768 3.68722 11.26732 -0.521548 -0.640823 1.388342 2.10813 4.27747 4.56105 -0.070877 0.018708 -0.057385 1.86520 3.95652 12.05767 0.014935 0.011028 0.017889 2.54297 0.71836 8.35384 0.042094 -0.001312 -0.026074 1.47148 0.73529 14.91846 -0.053427 0.018974 0.044088 0.07447 1.44374 7.88135 -0.021256 0.025537 -0.038753 8.72654 2.26071 15.41034 0.029740 0.024216 0.028254 0.43282 5.10407 2.57692 0.003421 -0.001491 -0.020800 0.62879 5.16990 10.11027 -0.211810 0.095089 -0.303434 2.94232 7.26556 6.29074 -0.022547 0.084019 -0.068593 3.64571 6.71155 13.12733 -0.018866 -0.035207 -0.112074 1.55355 7.46494 2.50534 0.000784 -0.013408 -0.034983 1.34154 7.61766 9.66182 -0.034452 0.084233 0.050075 4.04763 9.70253 6.29233 0.017859 -0.063417 -0.045000 3.62436 9.19697 13.86702 0.001288 -0.016051 -0.013046 4.58206 7.92083 4.35471 0.064839 0.006976 -0.045339 4.22387 8.51366 11.33720 0.396942 0.260975 -0.487257 2.21342 9.14452 4.50882 -0.070406 0.020268 -0.057836 1.75889 8.45585 12.17879 0.013056 0.010699 0.033865 2.63791 5.65983 8.40368 0.024388 0.019999 -0.053481 0.21787 6.29261 7.66720 0.002945 0.043110 -0.051998 9.07814 5.30970 15.86680 0.077334 0.036644 0.040902 5.37499 9.65934 2.45523 0.032114 -0.019972 -0.029762 5.54627 0.81586 10.35004 0.084460 -0.050382 0.243515 7.90330 1.93310 6.01566 -0.023724 0.065215 -0.031868 7.60954 1.95302 13.02455 -0.009722 0.014855 -0.010452 6.27660 2.34148 2.54339 -0.003267 -0.009114 -0.036481 6.35765 3.19769 9.61702 0.056660 -0.043858 0.197224 8.50401 4.36893 6.64983 -0.004371 -0.109871 -0.088984 8.90962 4.19451 13.73569 -0.005659 -0.014422 -0.002262 9.43985 3.24281 4.36181 0.097093 -0.017999 -0.077744 9.16057 3.21527 11.41894 1.147843 -0.285520 -1.781436 6.91752 3.98328 4.56456 -0.073699 0.020812 -0.055404 6.81730 4.26180 12.06022 -0.001551 0.003264 -0.007710 7.33201 0.98390 8.43668 -0.102741 0.031837 0.064898 6.50491 0.96455 15.27863 -0.010879 0.051189 -0.002765 4.89063 1.84584 7.92346 0.038838 0.016858 0.051429 3.84491 1.43812 15.54396 -0.011894 0.027997 -0.015163 5.33828 4.79881 2.48351 0.016276 0.009610 -0.049445 5.66636 5.67604 10.26968 -0.178964 0.021910 -0.309146 7.98832 6.81285 5.89714 -0.019831 0.073918 -0.067645 8.01927 7.00711 13.75102 -0.025542 -0.026521 0.064264 6.31671 7.20436 2.52549 0.007910 -0.000204 -0.031239 6.25662 8.12866 9.63391 -0.010386 0.114136 -0.054515 8.60621 9.23844 6.60336 0.004741 -0.077942 -0.064867 8.61792 9.53835 13.90852 -0.019140 -0.018273 0.005734 9.53717 8.16664 4.29089 0.095602 -0.003773 -0.075721 9.06503 8.10797 11.39279 -0.868734 0.197959 1.884913 7.01990 8.89665 4.49628 -0.083357 0.053198 -0.078725 6.69569 8.85565 12.17249 -0.007930 0.001335 -0.015791 7.50172 6.09504 8.43550 -0.001245 -0.016708 -0.025746 6.54080 5.58684 15.58224 0.107716 -0.002604 -0.069901 5.00684 6.67406 7.83667 -0.031344 0.014854 -0.081001 3.89294 6.02893 15.79865 -0.079562 -0.307431 -0.690487 5.45776 3.29297 16.41022 0.075704 -0.085293 0.033596 5.30152 2.70809 13.76182 0.021808 -0.012555 0.048092 8.11043 7.62937 16.38981 0.002148 0.028117 -0.052575 1.17854 3.56002 15.73917 -0.026035 -0.000175 -0.014839 1.54358 6.34008 14.56548 -0.052412 0.011191 -0.053302 7.39008 4.23033 17.82339 0.028156 -0.051911 -0.031361 5.10862 5.56772 17.94033 0.301311 -0.253677 0.117885 0.94317 1.12583 2.52410 -0.000727 -0.004844 0.006010 1.88421 2.93589 1.71068 0.007014 -0.012112 0.020080 0.87289 5.99837 2.57787 -0.000408 -0.007845 0.011412 1.98471 7.71363 1.67129 0.001302 -0.009600 0.034713 5.71013 0.85173 2.54231 0.001255 -0.014301 -0.011795 6.65283 2.60701 1.68821 0.002025 -0.006424 0.025670 5.71277 5.72099 2.54868 0.005601 -0.006523 0.008737 6.70632 7.45709 1.67235 0.007917 -0.011925 0.031211 5.97961 2.26852 13.19932 -0.037319 0.020618 0.030076 0.79358 0.17938 14.48712 -0.035150 -0.023045 -0.018629 7.50585 8.38646 16.29635 0.046383 -0.023177 0.032491 1.42201 2.60912 15.75907 -0.005964 0.045969 -0.001792 1.03334 6.02272 15.33720 -0.007463 0.006299 -0.010788 8.07964 4.90031 17.95866 0.077695 0.000118 0.014325 5.37284 5.43515 18.87096 -0.022920 0.009889 -0.206080 3.62340 6.65455 16.47487 -0.118311 0.251266 0.265237 ----------------------------------------------------------------------------------- total drift: -0.020502 -0.037193 0.021865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5748894848 eV energy without entropy= -846.7216027518 energy(sigma->0) = -846.62379391 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.988 0.505 2.123 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.607 0.929 0.472 2.008 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.989 0.503 2.123 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.530 2.160 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.045 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.457 2.006 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.598 0.888 0.429 1.916 29 0.622 0.950 0.468 2.040 30 0.625 0.971 0.491 2.088 31 0.621 0.948 0.467 2.037 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.977 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.995 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.235 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.003 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.006 0.005 4.241 47 1.237 2.960 0.006 4.202 48 1.239 2.973 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.240 2.993 0.007 4.239 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.952 0.006 4.200 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.950 0.007 4.198 77 1.231 3.006 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.963 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.958 0.006 4.201 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.213 91 1.231 3.009 0.005 4.245 92 1.240 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.241 2.975 0.010 4.227 95 1.229 3.002 0.005 4.235 96 1.247 2.976 0.011 4.233 97 1.244 2.952 0.011 4.207 98 1.247 2.954 0.011 4.212 99 1.244 2.959 0.010 4.214 100 1.245 2.952 0.011 4.208 101 1.248 2.938 0.011 4.198 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.147 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.160 116 0.153 0.006 0.000 0.159 117 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 108.15 239.29 16.11 363.54 total amount of memory used by VASP MPI-rank0 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. 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): 1055.593 User time (sec): 841.945 System time (sec): 213.648 Elapsed time (sec): 1055.882 Maximum memory used (kb): 949288. Average memory used (kb): N/A Minor page faults: 339466 Major page faults: 0 Voluntary context switches: 24888