iterations/neb0_image08_iter23_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 03:08:35 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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.68 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.318 0.598 0.615- 39 1.62 99 1.62 51 1.63 94 1.67 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.655 0.653- 92 1.64 97 1.65 82 1.67 62 1.69 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.221 0.653- 95 1.62 78 1.63 96 1.66 76 1.70 31 0.607 0.496 0.720- 95 1.63 100 1.64 92 1.64 101 1.70 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.306 0.189 0.553- 3 1.64 7 1.66 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.443 0.596- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.68 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.376 0.689 0.562- 14 1.61 10 1.63 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.943 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.182 0.867 0.520- 14 1.63 12 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.930 0.543 0.678- 29 1.67 24 1.69 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.200 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.917 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.667 0.098 0.652- 17 1.65 30 1.70 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.63 3 1.65 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.827 0.718 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.886 0.979 0.594- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.665 0.576 0.663- 24 1.64 31 1.64 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.618 0.677- 117 0.99 10 1.67 95 0.558 0.344 0.699- 30 1.62 31 1.63 96 0.543 0.274 0.586- 110 0.99 30 1.66 97 0.831 0.781 0.699- 112 0.97 24 1.65 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.161 0.649 0.623- 114 0.97 10 1.62 100 0.732 0.452 0.762- 115 0.96 31 1.64 101 0.507 0.583 0.767- 116 0.97 31 1.70 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.614 0.231 0.562- 96 0.99 111 0.081 0.017 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.110 0.616 0.657- 99 0.97 115 0.809 0.512 0.768- 100 0.96 116 0.534 0.574 0.806- 101 0.97 117 0.369 0.677 0.708- 94 0.99 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) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.303908880 0.089050050 0.609168860 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.342153900 0.351683390 0.538131270 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.318083840 0.598107300 0.614982730 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340825430 0.839994150 0.538919080 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812698970 0.122061350 0.616751660 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832790540 0.353636210 0.536153630 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.811972080 0.655498190 0.652764260 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835867060 0.856272090 0.545143520 0.964479970 0.388351540 0.650666300 0.543836930 0.220664150 0.653207390 0.607121910 0.496177110 0.719529990 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305521830 0.188856940 0.552721910 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355492200 0.442684940 0.596335200 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.193308740 0.406461510 0.514335790 0.261885800 0.073200270 0.356510000 0.150945070 0.073988300 0.637093890 0.008559350 0.147641230 0.336342060 0.896116060 0.231380160 0.657924030 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375799860 0.688672690 0.561784830 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372936630 0.943392960 0.591877580 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.182164840 0.866691700 0.519703320 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.929990630 0.543321800 0.677894800 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.782238760 0.200127990 0.555874850 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916623800 0.429727380 0.586181030 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.701051270 0.436917320 0.514526530 0.753356380 0.100451130 0.360046030 0.667122690 0.097883270 0.651565840 0.502812360 0.188906410 0.338139770 0.394906430 0.148025380 0.663064290 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.827296250 0.718186360 0.586611260 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885608580 0.978796740 0.593509910 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688508560 0.908243360 0.519282360 0.770772090 0.624976230 0.359995680 0.665044040 0.576155680 0.662649390 0.514737690 0.684396840 0.334435130 0.401208540 0.618019700 0.676692800 0.558082480 0.344463550 0.698673470 0.543309070 0.274363370 0.586091870 0.831115960 0.781264350 0.699210860 0.120959810 0.365305940 0.672356370 0.160879170 0.648992100 0.623330510 0.732224640 0.452049820 0.762470540 0.507079650 0.582873110 0.766643530 0.097708310 0.115016470 0.107670390 0.194281350 0.300771950 0.072949800 0.090496510 0.615055630 0.109965350 0.204595300 0.791082100 0.071268450 0.586913040 0.086887250 0.108447700 0.683656500 0.267020260 0.071990670 0.587183350 0.586589550 0.108719710 0.689145210 0.764754320 0.071313980 0.614137570 0.230950370 0.562064680 0.081323330 0.016920090 0.618614670 0.769369140 0.859271510 0.695219580 0.146885610 0.268073840 0.673390610 0.110424770 0.616246500 0.656509410 0.809244290 0.512137990 0.767582070 0.534334620 0.573520160 0.806304030 0.369144530 0.676598200 0.708297360 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) 0.12270821 0.13100301 0.38622428 0.36837736 0.12490156 0.30736002 0.30390888 0.08905005 0.60916886 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34215390 0.35168339 0.53813127 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31808384 0.59810730 0.61498273 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34082543 0.83999415 0.53891908 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81269897 0.12206135 0.61675166 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83279054 0.35363621 0.53615363 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81197208 0.65549819 0.65276426 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83586706 0.85627209 0.54514352 0.96447997 0.38835154 0.65066630 0.54383693 0.22066415 0.65320739 0.60712191 0.49617711 0.71952999 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30552183 0.18885694 0.55272191 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35549220 0.44268494 0.59633520 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19330874 0.40646151 0.51433579 0.26188580 0.07320027 0.35651000 0.15094507 0.07398830 0.63709389 0.00855935 0.14764123 0.33634206 0.89611606 0.23138016 0.65792403 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37579986 0.68867269 0.56178483 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37293663 0.94339296 0.59187758 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18216484 0.86669170 0.51970332 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92999063 0.54332180 0.67789480 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78223876 0.20012799 0.55587485 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91662380 0.42972738 0.58618103 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70105127 0.43691732 0.51452653 0.75335638 0.10045113 0.36004603 0.66712269 0.09788327 0.65156584 0.50281236 0.18890641 0.33813977 0.39490643 0.14802538 0.66306429 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82729625 0.71818636 0.58661126 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88560858 0.97879674 0.59350991 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68850856 0.90824336 0.51928236 0.77077209 0.62497623 0.35999568 0.66504404 0.57615568 0.66264939 0.51473769 0.68439684 0.33443513 0.40120854 0.61801970 0.67669280 0.55808248 0.34446355 0.69867347 0.54330907 0.27436337 0.58609187 0.83111596 0.78126435 0.69921086 0.12095981 0.36530594 0.67235637 0.16087917 0.64899210 0.62333051 0.73222464 0.45204982 0.76247054 0.50707965 0.58287311 0.76664353 0.09770831 0.11501647 0.10767039 0.19428135 0.30077195 0.07294980 0.09049651 0.61505563 0.10996535 0.20459530 0.79108210 0.07126845 0.58691304 0.08688725 0.10844770 0.68365650 0.26702026 0.07199067 0.58718335 0.58658955 0.10871971 0.68914521 0.76475432 0.07131398 0.61413757 0.23095037 0.56206468 0.08132333 0.01692009 0.61861467 0.76936914 0.85927151 0.69521958 0.14688561 0.26807384 0.67339061 0.11042477 0.61624650 0.65650941 0.80924429 0.51213799 0.76758207 0.53433462 0.57352016 0.80630403 0.36914453 0.67659820 0.70829736 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96138538 0.86773218 14.27141312 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33405709 3.42691549 12.60716719 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.09951072 5.82814893 14.40761860 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.32111205 8.18517180 12.62562375 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91919883 1.18940485 14.44906053 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11497751 3.44594439 12.56083567 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91211578 6.38738412 15.29275220 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14495611 8.34378925 12.77144794 9.39820146 3.78422168 15.24360186 5.29932107 2.15022209 15.30313371 5.91599017 4.83490854 16.85691836 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97710248 1.84028246 12.94899204 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.46402975 4.31366371 13.97075024 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.88366222 3.96069102 12.04969430 2.55189904 0.71328685 8.35220220 1.47085706 0.72096567 14.92563178 0.08340505 1.43866339 7.87971415 8.73204165 2.25464232 15.41363364 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.66191409 6.71064707 13.16131523 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63401386 9.19272289 13.86631854 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77507249 8.44532127 12.17544308 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.06212630 5.29430148 15.88150245 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.62238479 1.95011118 13.02285811 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93187563 4.18740110 13.73286159 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.83126791 4.25746218 12.05416290 7.34094564 0.97882796 8.43504318 6.50065697 0.95380591 15.26467600 4.89956454 1.84076451 7.92183033 3.84809462 1.44240667 15.53405801 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.06143939 6.99823771 13.74294088 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62965340 9.53770865 13.90456025 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70904773 8.85021394 12.16558096 7.51064989 6.08996838 8.43386359 6.48040194 5.61424532 15.52433786 5.01576877 6.66898182 7.83503921 3.90950440 6.02218172 15.85334238 5.43813427 3.35656306 16.36829848 5.29417744 2.67348447 13.73077278 8.09865987 7.61288983 16.38088828 1.17867110 3.55965798 15.75174988 1.56765811 6.32398670 14.60318772 7.13503120 4.40491810 17.86291582 4.94114638 5.67970210 17.96067929 0.95210104 1.12075729 2.52246744 1.89313964 2.93081813 1.70904457 0.88182695 5.99329888 2.57623303 1.99364207 7.70855713 1.66965444 5.71906847 0.84665717 2.54067801 6.66176771 2.60193086 1.68657438 5.72170246 5.71591628 2.54705058 6.71525145 7.45201082 1.67072110 5.98435301 2.25045431 13.16787146 0.79244055 0.16487477 14.49270653 7.49697910 8.37301656 16.28738185 1.43130039 2.61219728 15.77597973 1.07601429 6.00490309 15.38049237 7.88553532 4.99043646 17.98266711 5.20672752 5.58856397 18.88983280 3.59706243 6.59298937 16.59376389 -------------------------------------------------------------------------------------------------------- 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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 1347 Maximum index for augmentation-charges 1355 (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) : 0.4234823E+04 (-0.2385992E+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 = 46077.40863994 -Hartree energ DENC = -76188.01515152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76740328 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01509502 eigenvalues EBANDS = -1927.41248491 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.82341821 eV energy without entropy = 4234.80832319 energy(sigma->0) = 4234.81838654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4661187E+04 (-0.4561575E+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 = 46077.40863994 -Hartree energ DENC = -76188.01515152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76740328 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01194334 eigenvalues EBANDS = -6588.59586627 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.36311483 eV energy without entropy = -426.37505816 energy(sigma->0) = -426.36709594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5162198E+03 (-0.5139962E+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 = 46077.40863994 -Hartree energ DENC = -76188.01515152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76740328 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.11613577 eigenvalues EBANDS = -7104.91983706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.58289318 eV energy without entropy = -942.69902896 energy(sigma->0) = -942.62160511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1234371E+02 (-0.1229867E+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 = 46077.40863994 -Hartree energ DENC = -76188.01515152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76740328 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.12302908 eigenvalues EBANDS = -7117.27043850 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.92660132 eV energy without entropy = -955.04963040 energy(sigma->0) = -954.96761101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4008369E+00 (-0.4003015E+00) number of electron 560.0000464 magnetization augmentation part 51.8846068 magnetization Broyden mixing: rms(total) = 0.81140E+01 rms(broyden)= 0.81084E+01 rms(prec ) = 0.84266E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -76188.01515152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76740328 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.12144290 eigenvalues EBANDS = -7117.66968922 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.32743821 eV energy without entropy = -955.44888112 energy(sigma->0) = -955.36791918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080186E+03 (-0.4708743E+02) number of electron 560.0000389 magnetization augmentation part 42.2411115 magnetization Broyden mixing: rms(total) = 0.37571E+01 rms(broyden)= 0.37548E+01 rms(prec ) = 0.37909E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 1.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -77512.62335420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.58447474 PAW double counting = 45836.31676631 -45439.66324572 entropy T*S EENTRO = 0.10733589 eigenvalues EBANDS = -5745.15662177 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.30883382 eV energy without entropy = -847.41616971 energy(sigma->0) = -847.34461245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5164737E+00 (-0.1476508E+01) number of electron 560.0000386 magnetization augmentation part 41.5559931 magnetization Broyden mixing: rms(total) = 0.14732E+01 rms(broyden)= 0.14730E+01 rms(prec ) = 0.15017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 1.2820 1.2820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -77731.03891002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.66630258 PAW double counting = 65344.52933376 -64947.54748720 entropy T*S EENTRO = 0.03331222 eigenvalues EBANDS = -5537.56072242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79236015 eV energy without entropy = -846.82567237 energy(sigma->0) = -846.80346423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3655498E+00 (-0.1092344E+00) number of electron 560.0000388 magnetization augmentation part 41.7584315 magnetization Broyden mixing: rms(total) = 0.58816E+00 rms(broyden)= 0.58813E+00 rms(prec ) = 0.60679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5449 1.0916 1.0916 2.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -77840.22115719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.72065327 PAW double counting = 75633.35737341 -75236.37504040 entropy T*S EENTRO = 0.05221578 eigenvalues EBANDS = -5432.08666617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42681038 eV energy without entropy = -846.47902615 energy(sigma->0) = -846.44421564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.9462320E-01 (-0.5488781E-01) number of electron 560.0000387 magnetization augmentation part 41.7016493 magnetization Broyden mixing: rms(total) = 0.13816E+00 rms(broyden)= 0.13780E+00 rms(prec ) = 0.15566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.4695 1.1149 1.1149 0.7740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -77969.77417982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.36338322 PAW double counting = 83047.87079211 -82651.43268956 entropy T*S EENTRO = 0.11065295 eigenvalues EBANDS = -5307.59595701 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33218718 eV energy without entropy = -846.44284013 energy(sigma->0) = -846.36907149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) :-0.1837930E-01 (-0.3254002E-01) number of electron 560.0000389 magnetization augmentation part 41.6815065 magnetization Broyden mixing: rms(total) = 0.12518E+00 rms(broyden)= 0.12440E+00 rms(prec ) = 0.14493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2360 2.5262 1.2613 1.0794 0.8885 0.4247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -77986.15394187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.75258044 PAW double counting = 82848.74550660 -82452.31333485 entropy T*S EENTRO = 0.07164436 eigenvalues EBANDS = -5291.57883207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35056648 eV energy without entropy = -846.42221083 energy(sigma->0) = -846.37444793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) : 0.2359513E-01 (-0.3392272E-02) number of electron 560.0000387 magnetization augmentation part 41.6673041 magnetization Broyden mixing: rms(total) = 0.12229E+00 rms(broyden)= 0.12122E+00 rms(prec ) = 0.14195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1232 2.5408 1.4484 1.0011 1.0011 0.4859 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78003.92441314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06784682 PAW double counting = 82796.64367218 -82400.19847819 entropy T*S EENTRO = 0.11993701 eigenvalues EBANDS = -5274.16134696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32697134 eV energy without entropy = -846.44690836 energy(sigma->0) = -846.36695035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) : 0.1902923E-01 (-0.1021827E-02) number of electron 560.0000387 magnetization augmentation part 41.6623994 magnetization Broyden mixing: rms(total) = 0.64499E-01 rms(broyden)= 0.63810E-01 rms(prec ) = 0.76769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 2.5483 1.4994 0.9620 0.9620 0.5189 0.5189 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78010.18692151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19601504 PAW double counting = 82651.40296746 -82254.93191157 entropy T*S EENTRO = 0.12137563 eigenvalues EBANDS = -5268.03527810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30794212 eV energy without entropy = -846.42931775 energy(sigma->0) = -846.34840066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.3484644E-02 (-0.3354087E-02) number of electron 560.0000388 magnetization augmentation part 41.6624179 magnetization Broyden mixing: rms(total) = 0.42308E-01 rms(broyden)= 0.42168E-01 rms(prec ) = 0.54120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 2.5963 1.9795 1.0605 1.0605 0.9842 0.4276 0.4276 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78017.61467532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23672198 PAW double counting = 82555.87155519 -82159.37035729 entropy T*S EENTRO = 0.12670360 eigenvalues EBANDS = -5260.68021657 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30445747 eV energy without entropy = -846.43116107 energy(sigma->0) = -846.34669201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.5617083E-02 (-0.1892040E-02) number of electron 560.0000387 magnetization augmentation part 41.6673119 magnetization Broyden mixing: rms(total) = 0.52751E-01 rms(broyden)= 0.52474E-01 rms(prec ) = 0.64755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1209 2.6885 2.2470 1.1444 1.1444 1.0539 0.6204 0.6204 0.3156 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78037.15463854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35270362 PAW double counting = 82279.26672035 -81882.68735337 entropy T*S EENTRO = 0.13692702 eigenvalues EBANDS = -5241.33901040 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29884039 eV energy without entropy = -846.43576741 energy(sigma->0) = -846.34448273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.2031835E-02 (-0.3273017E-02) number of electron 560.0000388 magnetization augmentation part 41.6676894 magnetization Broyden mixing: rms(total) = 0.43717E-01 rms(broyden)= 0.43193E-01 rms(prec ) = 0.56839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 2.6039 2.3270 1.1348 1.1348 1.0021 0.8542 0.5386 0.5386 0.2777 0.2607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78048.88715973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42624026 PAW double counting = 82189.37701798 -81792.76764345 entropy T*S EENTRO = 0.13689653 eigenvalues EBANDS = -5229.70797108 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29680855 eV energy without entropy = -846.43370508 energy(sigma->0) = -846.34244073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.1964481E-02 (-0.5504259E-03) number of electron 560.0000387 magnetization augmentation part 41.6673550 magnetization Broyden mixing: rms(total) = 0.16051E-01 rms(broyden)= 0.15907E-01 rms(prec ) = 0.23738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 2.5910 2.5910 1.1649 1.1649 1.0949 1.0949 0.5578 0.5578 0.5726 0.2671 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78053.98345171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44132584 PAW double counting = 82171.09570145 -81774.48180890 entropy T*S EENTRO = 0.13902445 eigenvalues EBANDS = -5224.63144613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29484407 eV energy without entropy = -846.43386852 energy(sigma->0) = -846.34118556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1162695E-02 (-0.4245702E-03) number of electron 560.0000387 magnetization augmentation part 41.6657099 magnetization Broyden mixing: rms(total) = 0.14376E-01 rms(broyden)= 0.14225E-01 rms(prec ) = 0.20253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 2.7891 2.5747 1.3149 1.3149 1.1233 1.1233 0.7111 0.7111 0.5295 0.5295 0.2681 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78063.61033188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48237266 PAW double counting = 82146.78530637 -81750.16254354 entropy T*S EENTRO = 0.14066097 eigenvalues EBANDS = -5215.05728227 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29600677 eV energy without entropy = -846.43666773 energy(sigma->0) = -846.34289376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2434054E-02 (-0.1524702E-03) number of electron 560.0000387 magnetization augmentation part 41.6665097 magnetization Broyden mixing: rms(total) = 0.11343E-01 rms(broyden)= 0.11334E-01 rms(prec ) = 0.15468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1534 3.1056 2.5781 2.1008 1.0650 1.0650 1.0285 1.0285 0.8041 0.5437 0.5437 0.5954 0.2678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78072.89741672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51254485 PAW double counting = 82169.10972666 -81772.48007836 entropy T*S EENTRO = 0.14198291 eigenvalues EBANDS = -5205.81101109 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29844082 eV energy without entropy = -846.44042373 energy(sigma->0) = -846.34576846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3210192E-02 (-0.1106642E-03) number of electron 560.0000387 magnetization augmentation part 41.6659134 magnetization Broyden mixing: rms(total) = 0.53483E-02 rms(broyden)= 0.52752E-02 rms(prec ) = 0.79206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 3.8258 2.6113 2.2656 1.2249 1.2249 1.0394 1.0394 0.9783 0.5442 0.5442 0.6139 0.6139 0.2679 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78080.62018883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53623519 PAW double counting = 82193.80524812 -81797.17414506 entropy T*S EENTRO = 0.14256633 eigenvalues EBANDS = -5198.11717769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30165101 eV energy without entropy = -846.44421735 energy(sigma->0) = -846.34917312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3021803E-02 (-0.5174920E-04) number of electron 560.0000387 magnetization augmentation part 41.6655427 magnetization Broyden mixing: rms(total) = 0.37450E-02 rms(broyden)= 0.37320E-02 rms(prec ) = 0.52275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 4.6366 2.6325 2.3559 1.4575 1.0408 1.0408 1.0753 1.0753 0.7681 0.5424 0.5424 0.6064 0.6064 0.2678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78086.23791260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55000418 PAW double counting = 82206.16270769 -81809.53224608 entropy T*S EENTRO = 0.14331862 eigenvalues EBANDS = -5192.51635555 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30467282 eV energy without entropy = -846.44799144 energy(sigma->0) = -846.35244569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1681476E-02 (-0.2228784E-04) number of electron 560.0000387 magnetization augmentation part 41.6649977 magnetization Broyden mixing: rms(total) = 0.28859E-02 rms(broyden)= 0.28778E-02 rms(prec ) = 0.37107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 4.9793 2.6577 2.4089 1.5833 1.1062 1.1062 1.0940 1.0940 0.8702 0.5427 0.5427 0.7087 0.5981 0.5981 0.2678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78088.73440799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55596734 PAW double counting = 82215.13504643 -81818.50730095 entropy T*S EENTRO = 0.14295784 eigenvalues EBANDS = -5190.02442789 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30635429 eV energy without entropy = -846.44931213 energy(sigma->0) = -846.35400690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1014325E-02 (-0.1021712E-04) number of electron 560.0000387 magnetization augmentation part 41.6652004 magnetization Broyden mixing: rms(total) = 0.21181E-02 rms(broyden)= 0.21120E-02 rms(prec ) = 0.25949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 5.6169 2.7829 2.4971 1.8510 1.3690 0.9939 0.9939 1.0896 1.0896 0.5424 0.5424 0.7427 0.7427 0.6036 0.6036 0.2678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78090.13167917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55519736 PAW double counting = 82218.51916115 -81821.89208531 entropy T*S EENTRO = 0.14298493 eigenvalues EBANDS = -5188.62675852 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30736862 eV energy without entropy = -846.45035355 energy(sigma->0) = -846.35503026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.7238128E-03 (-0.3617642E-05) number of electron 560.0000387 magnetization augmentation part 41.6652323 magnetization Broyden mixing: rms(total) = 0.17486E-02 rms(broyden)= 0.17425E-02 rms(prec ) = 0.21620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 6.5143 2.9438 2.4783 1.8115 1.8115 0.9888 0.9888 1.0985 1.0985 0.9337 0.5427 0.5427 0.2678 0.2678 0.7090 0.7090 0.5792 0.5792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78091.11610518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55461064 PAW double counting = 82219.74734904 -81823.12125393 entropy T*S EENTRO = 0.14297259 eigenvalues EBANDS = -5187.64147652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30809243 eV energy without entropy = -846.45106502 energy(sigma->0) = -846.35574996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2686679E-03 (-0.2327794E-05) number of electron 560.0000387 magnetization augmentation part 41.6652178 magnetization Broyden mixing: rms(total) = 0.90011E-03 rms(broyden)= 0.89151E-03 rms(prec ) = 0.10902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 6.7762 2.8263 2.4733 2.4733 1.6245 1.0708 1.0708 1.0478 1.0478 0.9098 0.9098 0.5427 0.5427 0.2678 0.2678 0.7495 0.6299 0.6299 0.5488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78091.52751817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55472896 PAW double counting = 82219.26157631 -81822.63575500 entropy T*S EENTRO = 0.14296426 eigenvalues EBANDS = -5187.23016838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30836110 eV energy without entropy = -846.45132536 energy(sigma->0) = -846.35601585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1417594E-03 (-0.9986228E-06) number of electron 560.0000387 magnetization augmentation part 41.6652383 magnetization Broyden mixing: rms(total) = 0.56475E-03 rms(broyden)= 0.56370E-03 rms(prec ) = 0.70439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 7.4910 3.2798 2.5036 2.1939 2.1939 1.1080 1.1080 1.0997 1.0997 0.9371 0.9371 0.8232 0.8232 0.5428 0.5428 0.2678 0.2678 0.6085 0.6085 0.5491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78091.64778836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55529310 PAW double counting = 82217.51851098 -81820.89234620 entropy T*S EENTRO = 0.14291496 eigenvalues EBANDS = -5187.11089827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30850286 eV energy without entropy = -846.45141782 energy(sigma->0) = -846.35614118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1135263E-03 (-0.7116164E-06) number of electron 560.0000387 magnetization augmentation part 41.6651898 magnetization Broyden mixing: rms(total) = 0.39537E-03 rms(broyden)= 0.39383E-03 rms(prec ) = 0.46032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 7.7547 3.4042 2.5841 2.2820 2.2820 1.3001 1.0502 1.0502 1.0546 1.0546 0.9542 0.9542 0.9098 0.5427 0.5427 0.2678 0.2678 0.6565 0.6297 0.6297 0.5587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78091.71915199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55549245 PAW double counting = 82217.95265044 -81821.32668474 entropy T*S EENTRO = 0.14281443 eigenvalues EBANDS = -5187.03954791 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30861638 eV energy without entropy = -846.45143082 energy(sigma->0) = -846.35622119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2766924E-04 (-0.4469086E-06) number of electron 560.0000387 magnetization augmentation part 41.6651531 magnetization Broyden mixing: rms(total) = 0.30980E-03 rms(broyden)= 0.30857E-03 rms(prec ) = 0.35642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 7.7287 3.5085 2.5686 2.3592 2.3592 1.3945 1.1027 1.1027 1.0512 1.0512 0.9082 0.9082 0.9590 0.5428 0.5428 0.2678 0.2678 0.6421 0.6421 0.5665 0.5665 0.4636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78091.72897380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55587786 PAW double counting = 82217.72852383 -81821.10248209 entropy T*S EENTRO = 0.14277971 eigenvalues EBANDS = -5187.03018048 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30864405 eV energy without entropy = -846.45142376 energy(sigma->0) = -846.35623729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1076923E-04 (-0.1643158E-06) number of electron 560.0000387 magnetization augmentation part 41.6651454 magnetization Broyden mixing: rms(total) = 0.31193E-03 rms(broyden)= 0.31152E-03 rms(prec ) = 0.36984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 7.8648 3.9216 2.6064 2.6064 2.3790 1.5019 1.0883 1.0883 1.0116 1.0116 1.0183 1.0183 1.0412 1.0412 0.5427 0.5427 0.2678 0.2678 0.7235 0.7235 0.6091 0.6091 0.5532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78091.70781221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55575584 PAW double counting = 82217.69437808 -81821.06830556 entropy T*S EENTRO = 0.14276208 eigenvalues EBANDS = -5187.05124398 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30865482 eV energy without entropy = -846.45141690 energy(sigma->0) = -846.35624218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.1068370E-04 (-0.8577958E-07) number of electron 560.0000387 magnetization augmentation part 41.6651528 magnetization Broyden mixing: rms(total) = 0.12987E-03 rms(broyden)= 0.12913E-03 rms(prec ) = 0.15319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 7.9867 4.4889 2.6972 2.6972 2.1369 1.9202 1.2149 1.2149 0.9508 0.9508 1.1097 1.1097 1.0664 1.0664 0.5427 0.5427 0.2678 0.2678 0.7420 0.7420 0.7264 0.6095 0.6095 0.5512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78091.70754607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55562634 PAW double counting = 82217.23010024 -81820.60389597 entropy T*S EENTRO = 0.14276098 eigenvalues EBANDS = -5187.05152195 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30866551 eV energy without entropy = -846.45142649 energy(sigma->0) = -846.35625250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3774832E-05 (-0.6273599E-07) number of electron 560.0000387 magnetization augmentation part 41.6651528 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46077.40863994 -Hartree energ DENC = -78091.70684860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55550188 PAW double counting = 82216.96077949 -81820.33449505 entropy T*S EENTRO = 0.14275826 eigenvalues EBANDS = -5187.05217619 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30866928 eV energy without entropy = -846.45142754 energy(sigma->0) = -846.35625537 -------------------------------------------------------------------------------------------------------- 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 -90.0730 2 -90.0896 3 -90.1315 4 -89.8981 5 -89.9624 6 -90.0838 7 -90.3247 8 -90.0244 9 -90.0460 10 -89.7407 11 -89.8980 12 -90.2264 13 -90.0822 14 -90.0657 15 -90.2035 16 -90.0490 17 -90.9770 18 -89.9019 19 -90.1662 20 -90.0510 21 -90.2672 22 -90.0011 23 -89.9766 24 -90.6097 25 -89.9031 26 -90.3361 27 -90.0623 28 -91.0651 29 -90.6573 30 -90.5266 31 -90.2868 32 -75.4518 33 -76.0837 34 -75.9638 35 -75.9999 36 -76.4482 37 -75.9086 38 -75.9597 39 -75.7569 40 -75.9639 41 -76.0649 42 -75.9854 43 -75.7104 44 -75.9478 45 -76.2399 46 -75.9197 47 -76.5355 48 -75.4342 49 -75.9190 50 -75.9206 51 -75.9884 52 -76.4356 53 -76.0355 54 -75.9769 55 -76.0885 56 -75.9717 57 -76.1009 58 -75.9819 59 -76.1498 60 -75.9179 61 -75.8861 62 -76.3690 63 -75.4406 64 -76.2521 65 -75.9246 66 -76.7245 67 -76.4808 68 -76.1847 69 -75.9245 70 -76.4163 71 -75.9828 72 -76.1923 73 -75.9769 74 -76.3549 75 -75.9954 76 -76.4950 77 -76.0437 78 -76.1396 79 -75.4385 80 -75.8737 81 -75.9064 82 -76.3636 83 -76.4860 84 -75.9804 85 -75.9535 86 -76.7534 87 -75.9929 88 -76.3358 89 -75.9893 90 -76.2474 91 -75.9319 92 -76.1251 93 -75.9470 94 -75.8241 95 -76.3392 96 -76.2228 97 -76.1150 98 -76.1820 99 -75.6635 100 -75.8604 101 -75.9276 102 -38.9326 103 -40.6804 104 -38.9460 105 -40.6601 106 -38.9147 107 -40.7066 108 -38.9331 109 -40.7134 110 -40.1800 111 -40.2131 112 -40.3596 113 -40.0339 114 -39.8246 115 -40.3114 116 -40.1875 117 -39.8399 E-fermi : -2.2817 XC(G=0): -6.1320 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.2030 2.00000 2 -21.6692 2.00000 3 -21.6056 2.00000 4 -21.5084 2.00000 5 -21.4950 2.00000 6 -21.3899 2.00000 7 -21.3615 2.00000 8 -21.3241 2.00000 9 -21.2977 2.00000 10 -21.2810 2.00000 11 -21.2510 2.00000 12 -21.2305 2.00000 13 -21.1851 2.00000 14 -21.0875 2.00000 15 -21.0145 2.00000 16 -20.9639 2.00000 17 -20.9144 2.00000 18 -20.8992 2.00000 19 -20.8100 2.00000 20 -20.7975 2.00000 21 -20.7491 2.00000 22 -20.7423 2.00000 23 -20.7268 2.00000 24 -20.6847 2.00000 25 -20.5588 2.00000 26 -20.5000 2.00000 27 -20.4480 2.00000 28 -20.3860 2.00000 29 -20.3395 2.00000 30 -20.3056 2.00000 31 -20.2862 2.00000 32 -20.2545 2.00000 33 -20.2248 2.00000 34 -20.1779 2.00000 35 -20.1477 2.00000 36 -20.0943 2.00000 37 -20.0929 2.00000 38 -20.0875 2.00000 39 -20.0513 2.00000 40 -20.0311 2.00000 41 -20.0168 2.00000 42 -19.9341 2.00000 43 -19.9075 2.00000 44 -19.9040 2.00000 45 -19.8607 2.00000 46 -19.8473 2.00000 47 -19.8159 2.00000 48 -19.7735 2.00000 49 -19.7520 2.00000 50 -19.7302 2.00000 51 -19.7183 2.00000 52 -19.7071 2.00000 53 -19.6993 2.00000 54 -19.6831 2.00000 55 -19.6626 2.00000 56 -19.6476 2.00000 57 -19.6437 2.00000 58 -19.6369 2.00000 59 -19.6147 2.00000 60 -19.6139 2.00000 61 -19.6051 2.00000 62 -19.5962 2.00000 63 -19.5926 2.00000 64 -19.5836 2.00000 65 -19.5698 2.00000 66 -19.5581 2.00000 67 -19.5444 2.00000 68 -19.5275 2.00000 69 -19.5235 2.00000 70 -19.4255 2.00000 71 -11.5185 2.00000 72 -11.0906 2.00000 73 -11.0234 2.00000 74 -10.7959 2.00000 75 -10.7428 2.00000 76 -10.7164 2.00000 77 -10.6884 2.00000 78 -10.6526 2.00000 79 -10.6019 2.00000 80 -10.5085 2.00000 81 -10.3264 2.00000 82 -9.9444 2.00000 83 -9.9290 2.00000 84 -9.8901 2.00000 85 -9.8069 2.00000 86 -9.7636 2.00000 87 -9.7265 2.00000 88 -9.6832 2.00000 89 -9.6642 2.00000 90 -9.5956 2.00000 91 -9.5359 2.00000 92 -9.2775 2.00000 93 -9.0127 2.00000 94 -8.8831 2.00000 95 -8.8678 2.00000 96 -8.7749 2.00000 97 -8.7301 2.00000 98 -8.7101 2.00000 99 -8.6122 2.00000 100 -8.5760 2.00000 101 -8.5394 2.00000 102 -8.4885 2.00000 103 -8.4207 2.00000 104 -8.3801 2.00000 105 -8.2955 2.00000 106 -8.2470 2.00000 107 -8.1789 2.00000 108 -8.1378 2.00000 109 -8.0358 2.00000 110 -7.9996 2.00000 111 -7.9934 2.00000 112 -7.9654 2.00000 113 -7.8939 2.00000 114 -7.8840 2.00000 115 -7.8563 2.00000 116 -7.8205 2.00000 117 -7.7961 2.00000 118 -7.7791 2.00000 119 -7.7413 2.00000 120 -7.6982 2.00000 121 -7.6784 2.00000 122 -7.6420 2.00000 123 -7.6290 2.00000 124 -7.6009 2.00000 125 -7.5843 2.00000 126 -7.5186 2.00000 127 -7.4999 2.00000 128 -7.4711 2.00000 129 -7.4610 2.00000 130 -7.4460 2.00000 131 -7.4365 2.00000 132 -7.3770 2.00000 133 -7.3361 2.00000 134 -7.3138 2.00000 135 -7.3065 2.00000 136 -7.2393 2.00000 137 -7.2094 2.00000 138 -7.1607 2.00000 139 -6.9632 2.00000 140 -6.8621 2.00000 141 -6.7402 2.00000 142 -6.3703 2.00000 143 -6.0667 2.00000 144 -5.8158 2.00000 145 -5.7171 2.00000 146 -5.6732 2.00000 147 -5.6394 2.00000 148 -5.5846 2.00000 149 -5.4968 2.00000 150 -5.4625 2.00000 151 -5.4267 2.00000 152 -5.3903 2.00000 153 -5.3678 2.00000 154 -5.3329 2.00000 155 -5.3114 2.00000 156 -5.2788 2.00000 157 -5.2591 2.00000 158 -5.2482 2.00000 159 -5.2249 2.00000 160 -5.2103 2.00000 161 -5.1980 2.00000 162 -5.1527 2.00000 163 -5.1221 2.00000 164 -5.1112 2.00000 165 -5.0888 2.00000 166 -5.0815 2.00000 167 -5.0497 2.00000 168 -4.9730 2.00000 169 -4.9365 2.00000 170 -4.9317 2.00000 171 -4.9071 2.00000 172 -4.8868 2.00000 173 -4.8690 2.00000 174 -4.8305 2.00000 175 -4.8044 2.00000 176 -4.7971 2.00000 177 -4.7736 2.00000 178 -4.7385 2.00000 179 -4.6912 2.00000 180 -4.6907 2.00000 181 -4.6524 2.00000 182 -4.6354 2.00000 183 -4.6235 2.00000 184 -4.6085 2.00000 185 -4.5660 2.00000 186 -4.5441 2.00000 187 -4.5305 2.00000 188 -4.5223 2.00000 189 -4.5160 2.00000 190 -4.4996 2.00000 191 -4.4951 2.00000 192 -4.4586 2.00000 193 -4.4149 2.00000 194 -4.3975 2.00000 195 -4.3877 2.00000 196 -4.3816 2.00000 197 -4.3521 2.00000 198 -4.3344 2.00000 199 -4.3064 2.00000 200 -4.2672 2.00000 201 -4.2398 2.00000 202 -4.2074 2.00000 203 -4.1736 2.00000 204 -4.1464 2.00000 205 -4.1280 2.00000 206 -4.1141 2.00000 207 -4.0956 2.00000 208 -4.0752 2.00000 209 -4.0604 2.00000 210 -4.0401 2.00000 211 -4.0180 2.00000 212 -4.0092 2.00000 213 -3.9667 2.00000 214 -3.9023 2.00000 215 -3.8866 2.00000 216 -3.8508 2.00000 217 -3.8410 2.00000 218 -3.7885 2.00000 219 -3.7752 2.00000 220 -3.7515 2.00000 221 -3.7424 2.00000 222 -3.7407 2.00000 223 -3.7278 2.00000 224 -3.6768 2.00000 225 -3.6423 2.00000 226 -3.6148 2.00000 227 -3.6009 2.00000 228 -3.5882 2.00000 229 -3.5817 2.00000 230 -3.5536 2.00000 231 -3.5431 2.00000 232 -3.5380 2.00000 233 -3.5254 2.00000 234 -3.5056 2.00000 235 -3.4738 2.00000 236 -3.4186 2.00000 237 -3.4030 2.00000 238 -3.3850 2.00000 239 -3.3742 2.00000 240 -3.3483 2.00000 241 -3.3412 2.00000 242 -3.3144 2.00000 243 -3.2771 2.00000 244 -3.2614 2.00000 245 -3.2310 2.00000 246 -3.2126 2.00000 247 -3.1825 2.00000 248 -3.1576 2.00000 249 -3.1411 2.00000 250 -3.1324 2.00000 251 -3.1033 2.00000 252 -3.1002 2.00000 253 -3.0599 2.00000 254 -3.0527 2.00000 255 -3.0258 2.00000 256 -2.9918 2.00001 257 -2.9767 2.00001 258 -2.9451 2.00003 259 -2.9377 2.00004 260 -2.9283 2.00005 261 -2.9257 2.00005 262 -2.9011 2.00011 263 -2.8629 2.00031 264 -2.8601 2.00034 265 -2.8331 2.00068 266 -2.8285 2.00076 267 -2.7466 2.00489 268 -2.7239 2.00763 269 -2.6868 2.01472 270 -2.6568 2.02341 271 -2.6402 2.02943 272 -2.5893 2.05188 273 -2.5283 2.07090 274 -2.5201 2.07057 275 -2.4785 2.04673 276 -2.4682 2.03316 277 -2.4348 1.96134 278 -2.4194 1.91169 279 -2.3871 1.76917 280 -2.3727 1.68892 281 2.6593 -0.00000 282 3.1251 0.00000 283 3.6568 0.00000 284 4.0231 0.00000 285 4.3819 0.00000 286 4.4016 0.00000 287 4.4751 0.00000 288 4.5840 0.00000 289 4.6295 0.00000 290 4.8109 0.00000 291 4.9349 0.00000 292 5.0077 0.00000 293 5.1128 0.00000 294 5.2565 0.00000 295 5.3038 0.00000 296 5.3544 0.00000 297 5.4006 0.00000 298 5.4480 0.00000 299 5.4977 0.00000 300 5.5462 0.00000 301 5.5653 0.00000 302 5.6860 0.00000 303 5.7520 0.00000 304 5.8148 0.00000 305 5.8280 0.00000 306 5.9303 0.00000 307 5.9992 0.00000 308 6.1213 0.00000 309 6.1435 0.00000 310 6.1979 0.00000 311 6.2435 0.00000 312 6.2897 0.00000 313 6.3192 0.00000 314 6.3749 0.00000 315 6.4083 0.00000 316 6.4441 0.00000 317 6.4737 0.00000 318 6.4944 0.00000 319 6.5571 0.00000 320 6.5686 0.00000 321 6.6105 0.00000 322 6.6183 0.00000 323 6.6384 0.00000 324 6.7004 0.00000 325 6.7167 0.00000 326 6.7508 0.00000 327 6.7993 0.00000 328 6.8112 0.00000 329 6.8706 0.00000 330 6.8728 0.00000 331 6.9141 0.00000 332 6.9415 0.00000 333 6.9545 0.00000 334 7.0034 0.00000 335 7.0322 0.00000 336 7.0698 0.00000 337 7.1133 0.00000 338 7.1319 0.00000 339 7.1608 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1856 2.00000 2 -21.7030 2.00000 3 -21.5709 2.00000 4 -21.5100 2.00000 5 -21.4557 2.00000 6 -21.4384 2.00000 7 -21.4060 2.00000 8 -21.3371 2.00000 9 -21.2835 2.00000 10 -21.2354 2.00000 11 -21.2101 2.00000 12 -21.1753 2.00000 13 -21.1369 2.00000 14 -21.1195 2.00000 15 -21.1047 2.00000 16 -21.0965 2.00000 17 -21.0298 2.00000 18 -20.9800 2.00000 19 -20.7824 2.00000 20 -20.7494 2.00000 21 -20.7180 2.00000 22 -20.7160 2.00000 23 -20.6556 2.00000 24 -20.6056 2.00000 25 -20.4952 2.00000 26 -20.4619 2.00000 27 -20.4424 2.00000 28 -20.4145 2.00000 29 -20.4041 2.00000 30 -20.3491 2.00000 31 -20.2496 2.00000 32 -20.2180 2.00000 33 -20.1774 2.00000 34 -20.1523 2.00000 35 -20.1464 2.00000 36 -20.1292 2.00000 37 -20.1158 2.00000 38 -20.0598 2.00000 39 -20.0343 2.00000 40 -20.0256 2.00000 41 -19.9750 2.00000 42 -19.9349 2.00000 43 -19.9079 2.00000 44 -19.8828 2.00000 45 -19.8740 2.00000 46 -19.8348 2.00000 47 -19.8167 2.00000 48 -19.7822 2.00000 49 -19.7645 2.00000 50 -19.7514 2.00000 51 -19.7254 2.00000 52 -19.7064 2.00000 53 -19.7003 2.00000 54 -19.6939 2.00000 55 -19.6804 2.00000 56 -19.6607 2.00000 57 -19.6446 2.00000 58 -19.6361 2.00000 59 -19.6252 2.00000 60 -19.6201 2.00000 61 -19.6154 2.00000 62 -19.6070 2.00000 63 -19.6026 2.00000 64 -19.5921 2.00000 65 -19.5809 2.00000 66 -19.5687 2.00000 67 -19.5453 2.00000 68 -19.5265 2.00000 69 -19.5236 2.00000 70 -19.4244 2.00000 71 -11.2888 2.00000 72 -11.1999 2.00000 73 -11.0006 2.00000 74 -10.9217 2.00000 75 -10.8495 2.00000 76 -10.7116 2.00000 77 -10.4993 2.00000 78 -10.4841 2.00000 79 -10.4525 2.00000 80 -10.4025 2.00000 81 -10.3546 2.00000 82 -10.3374 2.00000 83 -10.3130 2.00000 84 -10.1718 2.00000 85 -9.8464 2.00000 86 -9.7943 2.00000 87 -9.7854 2.00000 88 -9.6853 2.00000 89 -9.3529 2.00000 90 -9.1386 2.00000 91 -9.1071 2.00000 92 -9.0679 2.00000 93 -9.0527 2.00000 94 -9.0368 2.00000 95 -8.9798 2.00000 96 -8.9027 2.00000 97 -8.8852 2.00000 98 -8.7750 2.00000 99 -8.7147 2.00000 100 -8.6721 2.00000 101 -8.5899 2.00000 102 -8.5161 2.00000 103 -8.3899 2.00000 104 -8.3538 2.00000 105 -8.2792 2.00000 106 -8.2520 2.00000 107 -8.1484 2.00000 108 -8.0765 2.00000 109 -8.0453 2.00000 110 -8.0047 2.00000 111 -7.9916 2.00000 112 -7.9828 2.00000 113 -7.9288 2.00000 114 -7.8436 2.00000 115 -7.8219 2.00000 116 -7.8058 2.00000 117 -7.7930 2.00000 118 -7.7587 2.00000 119 -7.7394 2.00000 120 -7.7031 2.00000 121 -7.6756 2.00000 122 -7.6219 2.00000 123 -7.5814 2.00000 124 -7.5747 2.00000 125 -7.5415 2.00000 126 -7.5347 2.00000 127 -7.5078 2.00000 128 -7.4919 2.00000 129 -7.4802 2.00000 130 -7.4409 2.00000 131 -7.4060 2.00000 132 -7.3853 2.00000 133 -7.3573 2.00000 134 -7.3370 2.00000 135 -7.3130 2.00000 136 -7.2838 2.00000 137 -7.2598 2.00000 138 -7.2206 2.00000 139 -6.9152 2.00000 140 -6.8491 2.00000 141 -6.7236 2.00000 142 -6.4163 2.00000 143 -6.0035 2.00000 144 -5.8287 2.00000 145 -5.7121 2.00000 146 -5.6906 2.00000 147 -5.6716 2.00000 148 -5.5763 2.00000 149 -5.5527 2.00000 150 -5.4487 2.00000 151 -5.4409 2.00000 152 -5.3912 2.00000 153 -5.3759 2.00000 154 -5.3370 2.00000 155 -5.3039 2.00000 156 -5.2582 2.00000 157 -5.2154 2.00000 158 -5.2052 2.00000 159 -5.1873 2.00000 160 -5.1621 2.00000 161 -5.1478 2.00000 162 -5.1227 2.00000 163 -5.1015 2.00000 164 -5.0889 2.00000 165 -5.0547 2.00000 166 -5.0471 2.00000 167 -5.0252 2.00000 168 -5.0000 2.00000 169 -4.9603 2.00000 170 -4.9534 2.00000 171 -4.9378 2.00000 172 -4.9112 2.00000 173 -4.9076 2.00000 174 -4.8751 2.00000 175 -4.8581 2.00000 176 -4.8425 2.00000 177 -4.8311 2.00000 178 -4.7600 2.00000 179 -4.7370 2.00000 180 -4.7151 2.00000 181 -4.6812 2.00000 182 -4.6499 2.00000 183 -4.6175 2.00000 184 -4.5957 2.00000 185 -4.5762 2.00000 186 -4.5465 2.00000 187 -4.5381 2.00000 188 -4.5133 2.00000 189 -4.4974 2.00000 190 -4.4549 2.00000 191 -4.4436 2.00000 192 -4.4266 2.00000 193 -4.4149 2.00000 194 -4.4080 2.00000 195 -4.3827 2.00000 196 -4.3503 2.00000 197 -4.3130 2.00000 198 -4.2707 2.00000 199 -4.2600 2.00000 200 -4.2504 2.00000 201 -4.2395 2.00000 202 -4.1893 2.00000 203 -4.1749 2.00000 204 -4.1201 2.00000 205 -4.1141 2.00000 206 -4.0819 2.00000 207 -4.0767 2.00000 208 -4.0398 2.00000 209 -4.0207 2.00000 210 -4.0048 2.00000 211 -3.9801 2.00000 212 -3.9610 2.00000 213 -3.9511 2.00000 214 -3.9409 2.00000 215 -3.9335 2.00000 216 -3.8995 2.00000 217 -3.8771 2.00000 218 -3.8257 2.00000 219 -3.7818 2.00000 220 -3.7761 2.00000 221 -3.7588 2.00000 222 -3.7527 2.00000 223 -3.7161 2.00000 224 -3.7137 2.00000 225 -3.6919 2.00000 226 -3.6804 2.00000 227 -3.6572 2.00000 228 -3.6139 2.00000 229 -3.5984 2.00000 230 -3.5918 2.00000 231 -3.5825 2.00000 232 -3.5465 2.00000 233 -3.5313 2.00000 234 -3.4940 2.00000 235 -3.4777 2.00000 236 -3.4624 2.00000 237 -3.4250 2.00000 238 -3.4062 2.00000 239 -3.3757 2.00000 240 -3.3655 2.00000 241 -3.3315 2.00000 242 -3.2588 2.00000 243 -3.2419 2.00000 244 -3.2300 2.00000 245 -3.2237 2.00000 246 -3.1986 2.00000 247 -3.1686 2.00000 248 -3.1606 2.00000 249 -3.1559 2.00000 250 -3.1370 2.00000 251 -3.0882 2.00000 252 -3.0580 2.00000 253 -3.0499 2.00000 254 -3.0311 2.00000 255 -2.9964 2.00001 256 -2.9949 2.00001 257 -2.9688 2.00001 258 -2.9490 2.00003 259 -2.9273 2.00005 260 -2.9208 2.00006 261 -2.9040 2.00010 262 -2.8979 2.00012 263 -2.8543 2.00039 264 -2.8342 2.00066 265 -2.8177 2.00100 266 -2.7922 2.00183 267 -2.7594 2.00375 268 -2.7054 2.01070 269 -2.6918 2.01355 270 -2.6779 2.01699 271 -2.6179 2.03876 272 -2.5838 2.05439 273 -2.5590 2.06453 274 -2.5308 2.07079 275 -2.5171 2.07016 276 -2.4779 2.04601 277 -2.4676 2.03240 278 -2.4244 1.92881 279 -2.4205 1.91551 280 -2.3960 1.81343 281 2.9393 -0.00000 282 3.5252 0.00000 283 3.6253 0.00000 284 3.7284 0.00000 285 4.0618 0.00000 286 4.2263 0.00000 287 4.4691 0.00000 288 4.6679 0.00000 289 4.7185 0.00000 290 4.7448 0.00000 291 4.7548 0.00000 292 4.8747 0.00000 293 5.0203 0.00000 294 5.0961 0.00000 295 5.1707 0.00000 296 5.2341 0.00000 297 5.4152 0.00000 298 5.5525 0.00000 299 5.6371 0.00000 300 5.6493 0.00000 301 5.7495 0.00000 302 5.7703 0.00000 303 5.8366 0.00000 304 5.8487 0.00000 305 5.9137 0.00000 306 5.9819 0.00000 307 6.0215 0.00000 308 6.0906 0.00000 309 6.1617 0.00000 310 6.2080 0.00000 311 6.2240 0.00000 312 6.2478 0.00000 313 6.2959 0.00000 314 6.3394 0.00000 315 6.4116 0.00000 316 6.4547 0.00000 317 6.4989 0.00000 318 6.5295 0.00000 319 6.5576 0.00000 320 6.6091 0.00000 321 6.6538 0.00000 322 6.6611 0.00000 323 6.7164 0.00000 324 6.7399 0.00000 325 6.7812 0.00000 326 6.8196 0.00000 327 6.8346 0.00000 328 6.8558 0.00000 329 6.8676 0.00000 330 6.9007 0.00000 331 6.9264 0.00000 332 6.9485 0.00000 333 6.9629 0.00000 334 6.9993 0.00000 335 7.0176 0.00000 336 7.0419 0.00000 337 7.0726 0.00000 338 7.1095 0.00000 339 7.1415 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1906 2.00000 2 -21.6590 2.00000 3 -21.5598 2.00000 4 -21.5249 2.00000 5 -21.5022 2.00000 6 -21.4447 2.00000 7 -21.4153 2.00000 8 -21.2997 2.00000 9 -21.2328 2.00000 10 -21.2151 2.00000 11 -21.2020 2.00000 12 -21.1959 2.00000 13 -21.1819 2.00000 14 -21.1384 2.00000 15 -21.1187 2.00000 16 -21.1006 2.00000 17 -21.0862 2.00000 18 -20.9127 2.00000 19 -20.8174 2.00000 20 -20.7926 2.00000 21 -20.7464 2.00000 22 -20.6581 2.00000 23 -20.6311 2.00000 24 -20.5460 2.00000 25 -20.4959 2.00000 26 -20.4682 2.00000 27 -20.4449 2.00000 28 -20.3991 2.00000 29 -20.3862 2.00000 30 -20.3792 2.00000 31 -20.2846 2.00000 32 -20.2156 2.00000 33 -20.1749 2.00000 34 -20.1735 2.00000 35 -20.1725 2.00000 36 -20.1641 2.00000 37 -20.0974 2.00000 38 -20.0518 2.00000 39 -20.0300 2.00000 40 -20.0062 2.00000 41 -19.9470 2.00000 42 -19.9243 2.00000 43 -19.9045 2.00000 44 -19.8689 2.00000 45 -19.8675 2.00000 46 -19.8330 2.00000 47 -19.8037 2.00000 48 -19.7836 2.00000 49 -19.7578 2.00000 50 -19.7231 2.00000 51 -19.7211 2.00000 52 -19.7142 2.00000 53 -19.7102 2.00000 54 -19.6905 2.00000 55 -19.6789 2.00000 56 -19.6565 2.00000 57 -19.6437 2.00000 58 -19.6389 2.00000 59 -19.6346 2.00000 60 -19.6232 2.00000 61 -19.6098 2.00000 62 -19.5957 2.00000 63 -19.5901 2.00000 64 -19.5847 2.00000 65 -19.5821 2.00000 66 -19.5801 2.00000 67 -19.5717 2.00000 68 -19.5688 2.00000 69 -19.5473 2.00000 70 -19.4140 2.00000 71 -11.3237 2.00000 72 -11.2508 2.00000 73 -11.0343 2.00000 74 -10.9020 2.00000 75 -10.7456 2.00000 76 -10.6440 2.00000 77 -10.5603 2.00000 78 -10.4441 2.00000 79 -10.4122 2.00000 80 -10.3651 2.00000 81 -10.3477 2.00000 82 -10.3385 2.00000 83 -10.3110 2.00000 84 -10.2687 2.00000 85 -9.8910 2.00000 86 -9.8738 2.00000 87 -9.7211 2.00000 88 -9.6830 2.00000 89 -9.2830 2.00000 90 -9.1590 2.00000 91 -9.1189 2.00000 92 -9.0646 2.00000 93 -9.0341 2.00000 94 -9.0194 2.00000 95 -8.9596 2.00000 96 -8.9485 2.00000 97 -8.9090 2.00000 98 -8.7109 2.00000 99 -8.6470 2.00000 100 -8.4893 2.00000 101 -8.4648 2.00000 102 -8.4399 2.00000 103 -8.4070 2.00000 104 -8.3948 2.00000 105 -8.3701 2.00000 106 -8.2993 2.00000 107 -8.2578 2.00000 108 -8.2487 2.00000 109 -8.2086 2.00000 110 -8.1059 2.00000 111 -7.9981 2.00000 112 -7.9608 2.00000 113 -7.9185 2.00000 114 -7.8601 2.00000 115 -7.8442 2.00000 116 -7.8036 2.00000 117 -7.7664 2.00000 118 -7.7615 2.00000 119 -7.7035 2.00000 120 -7.6596 2.00000 121 -7.6465 2.00000 122 -7.6253 2.00000 123 -7.5901 2.00000 124 -7.5715 2.00000 125 -7.5638 2.00000 126 -7.5377 2.00000 127 -7.5107 2.00000 128 -7.4993 2.00000 129 -7.4855 2.00000 130 -7.4442 2.00000 131 -7.4102 2.00000 132 -7.3874 2.00000 133 -7.3771 2.00000 134 -7.3485 2.00000 135 -7.2882 2.00000 136 -7.2602 2.00000 137 -7.2378 2.00000 138 -7.2101 2.00000 139 -6.9469 2.00000 140 -6.8587 2.00000 141 -6.7448 2.00000 142 -6.3639 2.00000 143 -6.0277 2.00000 144 -5.8206 2.00000 145 -5.6825 2.00000 146 -5.6378 2.00000 147 -5.5075 2.00000 148 -5.4735 2.00000 149 -5.4708 2.00000 150 -5.4411 2.00000 151 -5.4054 2.00000 152 -5.3941 2.00000 153 -5.3834 2.00000 154 -5.3608 2.00000 155 -5.3410 2.00000 156 -5.3128 2.00000 157 -5.2997 2.00000 158 -5.2722 2.00000 159 -5.2287 2.00000 160 -5.2084 2.00000 161 -5.1986 2.00000 162 -5.1492 2.00000 163 -5.1323 2.00000 164 -5.0607 2.00000 165 -5.0392 2.00000 166 -5.0151 2.00000 167 -4.9994 2.00000 168 -4.9845 2.00000 169 -4.9404 2.00000 170 -4.9342 2.00000 171 -4.9195 2.00000 172 -4.8983 2.00000 173 -4.8815 2.00000 174 -4.8731 2.00000 175 -4.8296 2.00000 176 -4.7841 2.00000 177 -4.7591 2.00000 178 -4.7348 2.00000 179 -4.7237 2.00000 180 -4.6931 2.00000 181 -4.6663 2.00000 182 -4.6519 2.00000 183 -4.6320 2.00000 184 -4.6234 2.00000 185 -4.6051 2.00000 186 -4.5919 2.00000 187 -4.5856 2.00000 188 -4.5504 2.00000 189 -4.5314 2.00000 190 -4.5104 2.00000 191 -4.4782 2.00000 192 -4.4505 2.00000 193 -4.4230 2.00000 194 -4.3956 2.00000 195 -4.3848 2.00000 196 -4.3586 2.00000 197 -4.3252 2.00000 198 -4.3074 2.00000 199 -4.2834 2.00000 200 -4.2565 2.00000 201 -4.2134 2.00000 202 -4.1889 2.00000 203 -4.1487 2.00000 204 -4.1168 2.00000 205 -4.1032 2.00000 206 -4.0878 2.00000 207 -4.0598 2.00000 208 -4.0532 2.00000 209 -4.0335 2.00000 210 -4.0048 2.00000 211 -3.9840 2.00000 212 -3.9631 2.00000 213 -3.9404 2.00000 214 -3.9104 2.00000 215 -3.9017 2.00000 216 -3.8841 2.00000 217 -3.8528 2.00000 218 -3.8404 2.00000 219 -3.8248 2.00000 220 -3.7958 2.00000 221 -3.7785 2.00000 222 -3.7538 2.00000 223 -3.7342 2.00000 224 -3.7140 2.00000 225 -3.6836 2.00000 226 -3.6500 2.00000 227 -3.6434 2.00000 228 -3.6305 2.00000 229 -3.6034 2.00000 230 -3.5705 2.00000 231 -3.5362 2.00000 232 -3.5290 2.00000 233 -3.5030 2.00000 234 -3.4969 2.00000 235 -3.4385 2.00000 236 -3.4273 2.00000 237 -3.4204 2.00000 238 -3.3942 2.00000 239 -3.3463 2.00000 240 -3.3329 2.00000 241 -3.3096 2.00000 242 -3.2751 2.00000 243 -3.2491 2.00000 244 -3.2288 2.00000 245 -3.2117 2.00000 246 -3.1861 2.00000 247 -3.1757 2.00000 248 -3.1696 2.00000 249 -3.1310 2.00000 250 -3.1243 2.00000 251 -3.1134 2.00000 252 -3.0976 2.00000 253 -3.0872 2.00000 254 -3.0599 2.00000 255 -3.0295 2.00000 256 -3.0240 2.00000 257 -2.9922 2.00001 258 -2.9638 2.00002 259 -2.9545 2.00002 260 -2.9362 2.00004 261 -2.9042 2.00010 262 -2.8859 2.00017 263 -2.8522 2.00042 264 -2.8486 2.00046 265 -2.8291 2.00075 266 -2.7853 2.00214 267 -2.7763 2.00261 268 -2.7235 2.00769 269 -2.7161 2.00882 270 -2.6824 2.01581 271 -2.6227 2.03668 272 -2.5833 2.05460 273 -2.5761 2.05776 274 -2.5237 2.07084 275 -2.4890 2.05702 276 -2.4758 2.04350 277 -2.4338 1.95854 278 -2.4154 1.89666 279 -2.4062 1.85980 280 -2.3973 1.81984 281 3.1556 0.00000 282 3.3399 0.00000 283 3.5971 0.00000 284 3.6184 0.00000 285 4.0960 0.00000 286 4.2313 0.00000 287 4.3396 0.00000 288 4.6179 0.00000 289 4.6776 0.00000 290 4.7237 0.00000 291 4.8416 0.00000 292 4.9048 0.00000 293 5.0582 0.00000 294 5.1046 0.00000 295 5.2712 0.00000 296 5.3260 0.00000 297 5.4647 0.00000 298 5.5462 0.00000 299 5.6111 0.00000 300 5.6436 0.00000 301 5.7280 0.00000 302 5.7386 0.00000 303 5.7774 0.00000 304 5.8499 0.00000 305 5.9126 0.00000 306 5.9498 0.00000 307 6.0118 0.00000 308 6.0893 0.00000 309 6.1294 0.00000 310 6.1674 0.00000 311 6.2037 0.00000 312 6.2705 0.00000 313 6.3129 0.00000 314 6.4192 0.00000 315 6.4376 0.00000 316 6.4855 0.00000 317 6.5046 0.00000 318 6.5300 0.00000 319 6.5529 0.00000 320 6.5653 0.00000 321 6.5779 0.00000 322 6.6777 0.00000 323 6.6900 0.00000 324 6.7132 0.00000 325 6.7321 0.00000 326 6.7816 0.00000 327 6.8469 0.00000 328 6.8698 0.00000 329 6.8917 0.00000 330 6.9191 0.00000 331 6.9348 0.00000 332 6.9745 0.00000 333 7.0042 0.00000 334 7.0196 0.00000 335 7.0625 0.00000 336 7.0906 0.00000 337 7.1054 0.00000 338 7.1447 0.00000 339 7.1685 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1746 2.00000 2 -21.6594 2.00000 3 -21.5552 2.00000 4 -21.5070 2.00000 5 -21.4606 2.00000 6 -21.4204 2.00000 7 -21.3867 2.00000 8 -21.3673 2.00000 9 -21.3561 2.00000 10 -21.3262 2.00000 11 -21.2671 2.00000 12 -21.2211 2.00000 13 -21.1589 2.00000 14 -21.0950 2.00000 15 -21.0777 2.00000 16 -21.0320 2.00000 17 -20.9566 2.00000 18 -20.9101 2.00000 19 -20.8868 2.00000 20 -20.7888 2.00000 21 -20.7498 2.00000 22 -20.7331 2.00000 23 -20.6448 2.00000 24 -20.5588 2.00000 25 -20.5243 2.00000 26 -20.5001 2.00000 27 -20.4391 2.00000 28 -20.3836 2.00000 29 -20.3176 2.00000 30 -20.2950 2.00000 31 -20.2582 2.00000 32 -20.2097 2.00000 33 -20.1997 2.00000 34 -20.1386 2.00000 35 -20.1251 2.00000 36 -20.0653 2.00000 37 -20.0499 2.00000 38 -20.0165 2.00000 39 -20.0037 2.00000 40 -19.9824 2.00000 41 -19.9770 2.00000 42 -19.9747 2.00000 43 -19.9452 2.00000 44 -19.9095 2.00000 45 -19.8842 2.00000 46 -19.8524 2.00000 47 -19.8158 2.00000 48 -19.7888 2.00000 49 -19.7646 2.00000 50 -19.7490 2.00000 51 -19.7380 2.00000 52 -19.7105 2.00000 53 -19.7024 2.00000 54 -19.6877 2.00000 55 -19.6823 2.00000 56 -19.6591 2.00000 57 -19.6506 2.00000 58 -19.6467 2.00000 59 -19.6283 2.00000 60 -19.6228 2.00000 61 -19.6201 2.00000 62 -19.6105 2.00000 63 -19.6044 2.00000 64 -19.5920 2.00000 65 -19.5871 2.00000 66 -19.5754 2.00000 67 -19.5739 2.00000 68 -19.5688 2.00000 69 -19.5615 2.00000 70 -19.4116 2.00000 71 -11.1677 2.00000 72 -11.0103 2.00000 73 -10.9499 2.00000 74 -10.9158 2.00000 75 -10.9007 2.00000 76 -10.7334 2.00000 77 -10.6929 2.00000 78 -10.6365 2.00000 79 -10.5803 2.00000 80 -10.5592 2.00000 81 -10.3439 2.00000 82 -10.2208 2.00000 83 -10.1918 2.00000 84 -10.1582 2.00000 85 -9.8098 2.00000 86 -9.7887 2.00000 87 -9.7443 2.00000 88 -9.5704 2.00000 89 -9.3730 2.00000 90 -9.2817 2.00000 91 -9.2363 2.00000 92 -9.1163 2.00000 93 -9.0490 2.00000 94 -8.9490 2.00000 95 -8.9084 2.00000 96 -8.8242 2.00000 97 -8.7369 2.00000 98 -8.6280 2.00000 99 -8.6097 2.00000 100 -8.6023 2.00000 101 -8.5495 2.00000 102 -8.4781 2.00000 103 -8.4230 2.00000 104 -8.3963 2.00000 105 -8.3831 2.00000 106 -8.3070 2.00000 107 -8.2940 2.00000 108 -8.2723 2.00000 109 -8.2638 2.00000 110 -8.1147 2.00000 111 -8.0069 2.00000 112 -7.9631 2.00000 113 -7.8807 2.00000 114 -7.8749 2.00000 115 -7.7706 2.00000 116 -7.7395 2.00000 117 -7.7335 2.00000 118 -7.7222 2.00000 119 -7.7017 2.00000 120 -7.6793 2.00000 121 -7.6500 2.00000 122 -7.6344 2.00000 123 -7.6010 2.00000 124 -7.5941 2.00000 125 -7.5570 2.00000 126 -7.5389 2.00000 127 -7.5163 2.00000 128 -7.4902 2.00000 129 -7.4755 2.00000 130 -7.4497 2.00000 131 -7.4438 2.00000 132 -7.3921 2.00000 133 -7.3761 2.00000 134 -7.3481 2.00000 135 -7.3226 2.00000 136 -7.2769 2.00000 137 -7.2584 2.00000 138 -7.2565 2.00000 139 -6.8855 2.00000 140 -6.8566 2.00000 141 -6.7363 2.00000 142 -6.4174 2.00000 143 -5.9777 2.00000 144 -5.8242 2.00000 145 -5.6771 2.00000 146 -5.6231 2.00000 147 -5.5460 2.00000 148 -5.5273 2.00000 149 -5.5226 2.00000 150 -5.4477 2.00000 151 -5.4356 2.00000 152 -5.3677 2.00000 153 -5.3601 2.00000 154 -5.3234 2.00000 155 -5.3028 2.00000 156 -5.2650 2.00000 157 -5.2513 2.00000 158 -5.2344 2.00000 159 -5.2012 2.00000 160 -5.1934 2.00000 161 -5.1604 2.00000 162 -5.1256 2.00000 163 -5.1049 2.00000 164 -5.0981 2.00000 165 -5.0655 2.00000 166 -5.0431 2.00000 167 -5.0365 2.00000 168 -4.9912 2.00000 169 -4.9782 2.00000 170 -4.9546 2.00000 171 -4.9499 2.00000 172 -4.9105 2.00000 173 -4.8791 2.00000 174 -4.8496 2.00000 175 -4.8269 2.00000 176 -4.8041 2.00000 177 -4.7503 2.00000 178 -4.7399 2.00000 179 -4.7261 2.00000 180 -4.7037 2.00000 181 -4.6838 2.00000 182 -4.6727 2.00000 183 -4.6528 2.00000 184 -4.6304 2.00000 185 -4.6273 2.00000 186 -4.5974 2.00000 187 -4.5807 2.00000 188 -4.5695 2.00000 189 -4.5233 2.00000 190 -4.4949 2.00000 191 -4.4837 2.00000 192 -4.4519 2.00000 193 -4.4106 2.00000 194 -4.3878 2.00000 195 -4.3655 2.00000 196 -4.3112 2.00000 197 -4.2857 2.00000 198 -4.2768 2.00000 199 -4.2437 2.00000 200 -4.1901 2.00000 201 -4.1799 2.00000 202 -4.1616 2.00000 203 -4.1383 2.00000 204 -4.1125 2.00000 205 -4.0963 2.00000 206 -4.0813 2.00000 207 -4.0762 2.00000 208 -4.0401 2.00000 209 -4.0349 2.00000 210 -3.9938 2.00000 211 -3.9856 2.00000 212 -3.9694 2.00000 213 -3.9267 2.00000 214 -3.9171 2.00000 215 -3.8880 2.00000 216 -3.8746 2.00000 217 -3.8564 2.00000 218 -3.8375 2.00000 219 -3.8006 2.00000 220 -3.7983 2.00000 221 -3.7720 2.00000 222 -3.7434 2.00000 223 -3.7287 2.00000 224 -3.7189 2.00000 225 -3.7140 2.00000 226 -3.6746 2.00000 227 -3.6687 2.00000 228 -3.6640 2.00000 229 -3.6466 2.00000 230 -3.6355 2.00000 231 -3.6055 2.00000 232 -3.5729 2.00000 233 -3.5454 2.00000 234 -3.5033 2.00000 235 -3.4769 2.00000 236 -3.4428 2.00000 237 -3.4247 2.00000 238 -3.4022 2.00000 239 -3.3765 2.00000 240 -3.3359 2.00000 241 -3.3168 2.00000 242 -3.2852 2.00000 243 -3.2613 2.00000 244 -3.2558 2.00000 245 -3.2474 2.00000 246 -3.1785 2.00000 247 -3.1550 2.00000 248 -3.1457 2.00000 249 -3.1301 2.00000 250 -3.1167 2.00000 251 -3.0778 2.00000 252 -3.0540 2.00000 253 -3.0293 2.00000 254 -3.0103 2.00000 255 -2.9844 2.00001 256 -2.9721 2.00001 257 -2.9623 2.00002 258 -2.9511 2.00002 259 -2.9252 2.00005 260 -2.9201 2.00006 261 -2.8874 2.00016 262 -2.8798 2.00020 263 -2.8719 2.00024 264 -2.8540 2.00040 265 -2.8360 2.00063 266 -2.8060 2.00132 267 -2.7746 2.00271 268 -2.7277 2.00710 269 -2.6989 2.01199 270 -2.6792 2.01665 271 -2.6371 2.03066 272 -2.5545 2.06603 273 -2.5496 2.06747 274 -2.5321 2.07070 275 -2.5199 2.07054 276 -2.5087 2.06811 277 -2.4725 2.03937 278 -2.4634 2.02567 279 -2.4399 1.97528 280 -2.4110 1.87944 281 3.3694 0.00000 282 3.5917 0.00000 283 3.8917 0.00000 284 3.9955 0.00000 285 4.0248 0.00000 286 4.0580 0.00000 287 4.0932 0.00000 288 4.2227 0.00000 289 4.5168 0.00000 290 4.6008 0.00000 291 4.7176 0.00000 292 4.7631 0.00000 293 4.9068 0.00000 294 5.0364 0.00000 295 5.2159 0.00000 296 5.2585 0.00000 297 5.2958 0.00000 298 5.3695 0.00000 299 5.4153 0.00000 300 5.5296 0.00000 301 5.6286 0.00000 302 5.6794 0.00000 303 5.8574 0.00000 304 5.9709 0.00000 305 6.0535 0.00000 306 6.0983 0.00000 307 6.1551 0.00000 308 6.1988 0.00000 309 6.2654 0.00000 310 6.2972 0.00000 311 6.3569 0.00000 312 6.4128 0.00000 313 6.4422 0.00000 314 6.4569 0.00000 315 6.4689 0.00000 316 6.5459 0.00000 317 6.5715 0.00000 318 6.6333 0.00000 319 6.6652 0.00000 320 6.6823 0.00000 321 6.6906 0.00000 322 6.7472 0.00000 323 6.7778 0.00000 324 6.8015 0.00000 325 6.8520 0.00000 326 6.8750 0.00000 327 6.8850 0.00000 328 6.9211 0.00000 329 6.9373 0.00000 330 6.9554 0.00000 331 6.9738 0.00000 332 7.0069 0.00000 333 7.0203 0.00000 334 7.0356 0.00000 335 7.0439 0.00000 336 7.0663 0.00000 337 7.1288 0.00000 338 7.1316 0.00000 339 7.1613 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 19.182 26.767 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002 26.767 37.357 -0.002 -0.000 -0.001 -0.005 -0.000 -0.002 -0.002 -0.002 4.279 -0.000 0.000 7.980 -0.000 0.000 -0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000 -0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980 -0.003 -0.005 7.980 -0.000 0.000 14.893 -0.001 0.000 -0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.892 -0.001 -0.002 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.892 total augmentation occupancy for first ion, spin component: 1 13.351 -7.074 0.202 0.025 0.073 -0.082 -0.011 -0.032 -7.074 3.878 -0.120 -0.017 -0.041 0.048 0.007 0.019 0.202 -0.120 5.978 0.057 -0.116 -1.968 -0.015 0.044 0.025 -0.017 0.057 6.436 0.020 -0.015 -2.145 -0.008 0.073 -0.041 -0.116 0.020 5.968 0.044 -0.008 -1.961 -0.082 0.048 -1.968 -0.015 0.044 0.668 0.005 -0.017 -0.011 0.007 -0.015 -2.145 -0.008 0.005 0.735 0.003 -0.032 0.019 0.044 -0.008 -1.961 -0.017 0.003 0.664 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57505.84726 57587.25241-69015.87976 -0.57599 305.41620 -179.09322 Hartree 67633.55934 67334.85506-56876.72191 21.86707 300.52133 -70.75322 E(xc) -2610.78417 -2608.88622 -2610.45143 0.82962 -0.07367 -0.39288 Local ************************118002.12662 3.09704 -609.82530 208.66669 n-local -803.89786 -794.91398 -779.52238 -9.34827 -1.41815 -3.33873 augment 337.23297 331.00954 328.80720 -0.36105 0.36710 2.90525 Kinetic 10560.85356 10461.07989 10423.46549 -7.60612 3.55148 43.51328 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.8980365 -26.4395062 -44.5789780 7.9022930 -1.4610004 1.5071746 in kB -12.1706694 -19.0428332 -32.1076361 5.6915604 -1.0522733 1.0855299 external PRESSURE = -21.1070462 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 ----------------------------------------------------------------------------------------------- 0.423E+01 0.105E+02 0.734E+02 -.382E+01 -.973E+01 -.734E+02 -.436E+00 -.700E+00 0.107E-01 0.150E-03 -.381E-04 -.664E-03 0.228E+01 0.764E+01 0.231E+03 -.242E+01 -.742E+01 -.231E+03 0.732E-01 -.274E+00 -.380E+00 0.138E-03 0.201E-04 -.440E-03 0.396E+02 0.526E+02 -.455E+03 -.394E+02 -.538E+02 0.455E+03 -.103E+00 0.133E+01 -.167E-01 0.441E-04 -.622E-04 -.647E-04 0.214E+01 -.920E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.331E+00 -.269E+01 0.137E+01 0.126E-03 -.165E-03 0.319E-03 0.152E+02 -.174E+01 -.767E+02 -.127E+02 0.245E+01 0.769E+02 -.247E+01 -.414E+00 -.753E+00 -.129E-03 -.199E-03 -.630E-03 0.818E+01 0.259E+00 0.375E+03 -.797E+01 -.984E-01 -.376E+03 -.197E+00 -.154E+00 0.187E+00 0.108E-03 -.953E-04 -.283E-04 -.114E+02 0.274E+01 -.223E+03 0.538E+01 -.445E+00 0.224E+03 0.603E+01 -.255E+01 -.125E+01 0.272E-03 -.514E-04 -.511E-03 -.117E+00 0.604E+00 0.749E+02 0.118E+00 -.647E+00 -.749E+02 -.418E-01 -.893E-01 0.903E-01 0.201E-03 0.638E-04 -.781E-03 -.299E+00 0.581E+01 0.228E+03 0.270E+00 -.543E+01 -.228E+03 0.551E-01 -.364E+00 -.288E+00 0.107E-03 -.880E-05 -.394E-03 0.159E+02 -.520E+02 -.456E+03 -.181E+02 0.528E+02 0.456E+03 0.253E+01 -.760E+00 0.892E+00 -.177E-03 -.590E-04 -.461E-03 0.298E+01 -.144E+02 0.510E+03 -.321E+01 0.170E+02 -.511E+03 0.240E+00 -.259E+01 0.152E+01 0.946E-04 0.189E-03 0.200E-03 0.110E+02 0.292E+01 -.101E+03 -.104E+02 -.319E+01 0.101E+03 -.326E+00 0.174E+00 0.734E+00 -.668E-04 0.739E-04 -.484E-03 0.665E+01 -.218E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.913E-01 -.271E-01 0.254E+00 0.281E-04 0.104E-03 -.140E-04 0.244E+01 0.137E+02 -.271E+03 -.142E+01 -.135E+02 0.272E+03 -.107E+01 0.117E+00 -.971E+00 0.950E-04 0.195E-03 -.652E-03 -.338E+01 -.202E+01 0.809E+02 0.350E+01 0.151E+01 -.814E+02 -.571E-01 0.418E+00 0.251E+00 -.119E-03 -.403E-04 -.537E-03 -.641E+01 0.631E+01 0.227E+03 0.643E+01 -.598E+01 -.228E+03 0.627E-01 -.323E+00 0.168E+00 -.151E-03 0.753E-04 -.334E-03 -.446E+02 0.885E+02 -.486E+03 0.415E+02 -.848E+02 0.484E+03 0.290E+01 -.364E+01 0.239E+01 -.473E-05 -.771E-04 -.281E-03 -.576E+01 -.439E+01 0.511E+03 0.532E+01 0.720E+01 -.513E+03 0.453E+00 -.279E+01 0.152E+01 -.271E-03 0.114E-04 0.378E-03 0.255E+01 -.164E+02 -.666E+02 -.318E+01 0.176E+02 0.662E+02 0.395E+00 -.312E+00 0.125E+00 0.116E-03 -.540E-04 -.674E-03 -.124E+01 0.610E+00 0.381E+03 0.129E+01 -.670E+00 -.381E+03 -.120E-01 0.563E-01 -.449E+00 -.285E-04 -.121E-03 -.854E-04 -.686E+01 -.224E+02 -.226E+03 0.968E+01 0.223E+02 0.225E+03 -.278E+01 0.991E-01 0.165E+01 -.174E-03 -.137E-03 -.385E-03 -.280E+01 -.811E+01 0.748E+02 0.264E+01 0.717E+01 -.744E+02 0.111E+00 0.873E+00 -.228E+00 -.996E-04 0.477E-04 -.554E-03 -.241E-01 0.458E+01 0.233E+03 0.314E+00 -.437E+01 -.233E+03 -.293E+00 -.179E+00 0.188E+00 -.124E-03 -.947E-05 -.290E-03 -.164E+02 -.757E+02 -.458E+03 0.141E+02 0.778E+02 0.463E+03 0.260E+01 -.178E+01 -.498E+01 0.112E-03 0.182E-03 -.364E-03 -.651E+01 -.670E+01 0.512E+03 0.593E+01 0.950E+01 -.514E+03 0.586E+00 -.278E+01 0.153E+01 -.180E-03 0.212E-03 0.408E-03 -.339E+01 0.275E+01 -.104E+03 0.239E+01 -.426E+01 0.102E+03 0.140E+01 0.858E+00 0.247E+01 0.933E-04 0.845E-04 -.632E-03 -.263E+01 -.645E+01 0.386E+03 0.243E+01 0.606E+01 -.385E+03 0.212E+00 0.383E+00 -.210E+00 0.728E-05 0.257E-04 -.133E-03 -.229E+02 0.220E+02 -.282E+03 0.200E+02 -.218E+02 0.281E+03 0.281E+01 -.265E+00 0.134E+01 -.144E-03 0.164E-03 -.409E-03 -.303E+02 0.243E+02 -.545E+03 0.343E+02 -.240E+02 0.542E+03 -.399E+01 -.252E+00 0.279E+01 -.943E-05 -.226E-03 -.129E-03 -.298E+01 0.642E+02 -.572E+03 0.184E-01 -.633E+02 0.568E+03 0.287E+01 -.114E+01 0.340E+01 0.126E-03 -.273E-03 -.153E-03 0.459E+02 -.301E+02 -.553E+03 -.394E+02 0.285E+02 0.557E+03 -.729E+01 0.215E+01 -.251E+01 -.973E-05 -.245E-03 -.429E-03 0.761E+02 -.479E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.256E-03 0.822E-04 0.424E-03 0.511E+02 -.265E+02 -.114E+03 -.614E+02 0.387E+02 0.127E+03 0.102E+02 -.122E+02 -.128E+02 -.273E-04 -.390E-04 -.796E-03 0.108E+03 0.532E+01 0.458E+03 -.132E+03 -.705E+01 -.457E+03 0.240E+02 0.177E+01 -.462E+00 0.266E-03 -.307E-04 -.520E-03 0.758E+02 0.953E+02 -.344E+03 -.826E+02 -.106E+03 0.324E+03 0.682E+01 0.105E+02 0.197E+02 0.156E-03 -.292E-03 -.634E-03 -.383E+02 0.794E+02 0.863E+03 0.317E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 0.131E-03 -.310E-03 0.539E-03 -.634E+02 -.291E+02 0.691E+02 0.819E+02 0.385E+02 -.781E+02 -.185E+02 -.954E+01 0.896E+01 0.128E-03 -.178E-03 -.102E-02 -.857E+02 0.662E+01 0.448E+03 0.107E+03 -.920E+01 -.447E+03 -.212E+02 0.247E+01 -.264E+00 0.458E-04 -.159E-03 -.379E-03 0.851E+01 -.218E+02 -.638E+03 0.155E+01 0.867E+01 0.656E+03 -.101E+02 0.131E+02 -.184E+02 0.140E-03 -.281E-03 -.459E-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 -.115E-03 -.902E-04 0.298E-03 0.629E+02 -.513E+01 -.974E+02 -.777E+02 0.127E+01 0.816E+02 0.142E+02 0.323E+01 0.174E+02 0.357E-03 -.159E-03 -.116E-02 0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.170E+01 -.212E+02 -.466E+01 0.239E-03 -.187E-03 0.127E-03 0.443E+02 -.755E+02 -.325E+03 -.499E+02 0.908E+02 0.341E+03 0.562E+01 -.152E+02 -.157E+02 -.151E-03 -.134E-03 -.841E-03 -.217E+02 0.970E+02 0.159E+03 0.285E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.904E+01 0.334E-03 0.234E-04 -.862E-03 0.752E+02 0.884E+02 -.859E+03 -.784E+02 -.721E+02 0.889E+03 0.330E+01 -.163E+02 -.305E+02 -.292E-03 0.274E-04 -.231E-04 -.257E+02 -.457E+02 0.303E+03 0.322E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.112E-03 -.121E-04 -.655E-03 -.648E+02 0.120E+03 -.928E+03 0.689E+02 -.127E+03 0.950E+03 -.415E+01 0.708E+01 -.221E+02 0.528E-04 -.342E-03 -.139E-03 0.893E+02 -.471E+02 0.892E+03 -.116E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.347E-03 -.153E-03 0.846E-03 0.721E+02 -.439E+02 -.686E+02 -.877E+02 0.531E+02 0.777E+02 0.154E+02 -.905E+01 -.944E+01 -.460E-04 0.164E-04 -.103E-02 0.103E+03 -.234E+00 0.456E+03 -.127E+03 -.123E+01 -.455E+03 0.240E+02 0.155E+01 -.635E+00 0.190E-03 0.596E-04 -.418E-03 -.807E+02 0.189E+00 -.426E+03 0.996E+02 -.143E+02 0.412E+03 -.189E+02 0.141E+02 0.132E+02 0.252E-03 0.245E-03 -.863E-03 -.463E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.752E-04 0.405E-03 0.579E-03 -.512E+02 -.408E+02 0.606E+02 0.657E+02 0.515E+02 -.715E+02 -.146E+02 -.105E+02 0.110E+02 0.786E-04 0.746E-04 -.885E-03 -.892E+02 0.379E+01 0.447E+03 0.111E+03 -.550E+01 -.447E+03 -.219E+02 0.165E+01 -.432E+00 0.550E-04 0.101E-03 -.394E-03 -.681E+02 0.743E+02 -.703E+03 0.882E+02 -.833E+02 0.720E+03 -.201E+02 0.900E+01 -.170E+02 0.227E-03 0.224E-03 -.426E-03 0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.229E+01 0.233E+02 0.222E+01 -.160E-03 0.183E-03 0.306E-03 0.436E+02 0.258E+02 -.142E+03 -.548E+02 -.295E+02 0.125E+03 0.115E+02 0.381E+01 0.170E+02 0.288E-03 0.192E-03 -.101E-02 0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.165E-03 0.194E-03 0.994E-05 0.574E+02 0.384E+01 -.400E+03 -.689E+02 -.117E+01 0.417E+03 0.115E+02 -.270E+01 -.169E+02 -.132E-03 0.212E-03 -.833E-03 -.357E+02 0.773E+02 0.131E+03 0.452E+02 -.964E+02 -.118E+03 -.944E+01 0.191E+02 -.132E+02 0.238E-03 -.138E-04 -.945E-03 -.411E+02 -.393E+02 0.345E+03 0.520E+02 0.497E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.146E-03 -.418E-04 -.623E-03 -.122E+03 -.834E+02 -.913E+03 0.135E+03 0.918E+02 0.934E+03 -.134E+02 -.845E+01 -.214E+02 0.216E-03 -.105E-04 -.223E-03 0.690E+02 -.475E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.207E-03 0.181E-03 0.768E-03 0.541E+02 -.191E+02 -.119E+03 -.672E+02 0.328E+02 0.133E+03 0.132E+02 -.138E+02 -.144E+02 0.788E-04 -.412E-04 -.832E-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 -.228E-03 0.466E-04 -.361E-03 -.142E+02 0.111E+03 -.341E+03 0.418E+01 -.126E+03 0.322E+03 0.100E+02 0.151E+02 0.191E+02 -.129E-04 -.259E-03 -.580E-03 -.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.168E-03 -.108E-03 0.746E-03 -.773E+02 -.456E+02 0.116E+03 0.954E+02 0.570E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 -.127E-03 -.110E-03 -.853E-03 -.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.950E-04 -.679E-04 -.485E-03 -.660E+02 -.105E+03 -.486E+03 0.748E+02 0.129E+03 0.481E+03 -.893E+01 -.241E+02 0.569E+01 -.227E-03 -.222E-03 -.439E-03 -.801E-01 0.700E+02 0.696E+03 0.499E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.341E+01 0.194E-03 -.139E-03 0.798E-04 0.664E+01 0.608E+02 -.125E+03 -.108E+02 -.766E+02 0.111E+03 0.541E+01 0.155E+02 0.123E+02 -.359E-03 -.209E-03 -.674E-03 0.557E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.307E-03 -.232E-03 0.165E-03 -.392E+01 -.146E+03 -.321E+03 -.320E+01 0.167E+03 0.335E+03 0.711E+01 -.210E+02 -.136E+02 0.987E-04 -.897E-04 -.768E-03 -.308E+02 0.588E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.319E-03 -.126E-04 -.583E-03 0.206E+02 0.214E+03 -.894E+03 -.281E+02 -.238E+03 0.908E+03 0.743E+01 0.246E+02 -.138E+02 0.199E-03 -.187E-03 -.195E-03 -.144E+02 -.618E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.939E-04 -.252E-07 -.779E-03 0.780E+02 0.121E+03 -.991E+03 -.903E+02 -.124E+03 0.102E+04 0.123E+02 0.349E+01 -.284E+02 0.986E-04 -.174E-03 0.254E-03 0.711E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.258E-03 -.258E-03 0.120E-02 0.453E+02 -.574E+02 -.112E+03 -.565E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.756E-04 0.653E-04 -.921E-03 0.624E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.141E-03 0.366E-04 -.231E-03 -.176E+00 0.409E+01 -.491E+03 0.147E+01 -.186E+02 0.481E+03 -.148E+01 0.145E+02 0.106E+02 -.138E-03 0.316E-03 -.506E-03 -.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.163E-03 0.306E-03 0.873E-03 -.601E+02 -.362E+02 0.813E+02 0.752E+02 0.482E+02 -.943E+02 -.151E+02 -.119E+02 0.129E+02 -.117E-03 0.158E-03 -.744E-03 -.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.875E-04 0.831E-04 -.514E-03 -.108E+03 0.602E+02 -.644E+03 0.127E+03 -.679E+02 0.652E+03 -.191E+02 0.768E+01 -.735E+01 -.266E-03 0.126E-03 -.430E-03 0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.224E-03 0.260E-03 0.175E-04 0.460E+02 0.639E+02 -.179E+03 -.598E+02 -.773E+02 0.163E+03 0.130E+02 0.136E+02 0.176E+02 -.276E-03 0.205E-03 -.636E-03 0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.416E+01 -.221E-03 0.159E-03 0.866E-04 0.269E+02 0.172E+02 -.388E+03 -.369E+02 -.107E+02 0.400E+03 0.100E+02 -.652E+01 -.119E+02 0.111E-03 0.167E-03 -.672E-03 -.359E+02 0.230E+02 0.127E+03 0.456E+02 -.304E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.196E-03 -.968E-05 -.624E-03 0.652E+02 -.111E+03 -.637E+03 -.830E+02 0.111E+03 0.616E+03 0.183E+02 0.333E+00 0.210E+02 0.494E-03 0.266E-03 -.762E-03 -.232E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.127E-03 0.681E-04 -.709E-03 0.466E+02 -.130E+03 -.842E+03 -.208E+02 0.113E+03 0.840E+03 -.263E+02 0.175E+02 0.964E+00 -.122E-03 0.245E-03 -.263E-03 0.720E+02 0.102E+03 -.912E+03 -.788E+02 -.106E+03 0.925E+03 0.649E+01 0.374E+01 -.131E+02 -.187E-03 -.942E-03 -.190E-03 0.104E+02 -.136E+02 -.502E+03 -.314E+02 0.380E+02 0.495E+03 0.210E+02 -.243E+02 0.695E+01 0.444E-03 -.292E-03 -.531E-03 -.816E+02 -.170E+03 -.943E+03 0.110E+03 0.164E+03 0.969E+03 -.283E+02 0.637E+01 -.258E+02 0.458E-04 0.505E-03 -.184E-03 -.110E+03 0.820E+01 -.922E+03 0.133E+03 0.226E+02 0.933E+03 -.225E+02 -.308E+02 -.106E+02 -.264E-03 -.400E-03 0.352E-03 0.825E+02 -.147E+03 -.685E+03 -.953E+02 0.170E+03 0.659E+03 0.126E+02 -.226E+02 0.266E+02 -.392E-03 0.121E-03 -.222E-03 -.111E+03 0.998E+02 -.920E+03 0.104E+03 -.134E+03 0.935E+03 0.793E+01 0.335E+02 -.143E+02 0.530E-03 -.570E-03 0.562E-03 0.142E+03 -.132E+03 -.850E+03 -.170E+03 0.150E+03 0.832E+03 0.280E+02 -.187E+02 0.172E+02 -.570E-04 0.145E-03 0.663E-03 -.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.253E-04 -.449E-04 0.596E-04 -.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.162E-04 -.792E-04 0.133E-03 -.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.309E-04 -.286E-05 0.121E-03 -.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.237E-04 0.833E-04 0.123E-03 -.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.362E-04 -.192E-04 0.116E-03 -.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.293E-05 -.441E-04 0.119E-03 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.984E-04 -.158E-03 0.169E-03 -.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.197E-04 0.826E-04 0.111E-03 -.285E+02 0.391E+02 -.277E+02 0.337E+02 -.423E+02 0.232E+02 -.531E+01 0.322E+01 0.461E+01 0.584E-04 -.463E-04 -.116E-03 0.451E+02 0.541E+02 -.947E+02 -.509E+02 -.587E+02 0.913E+02 0.575E+01 0.462E+01 0.340E+01 -.113E-03 -.226E-04 -.711E-04 0.480E+02 -.752E+02 -.145E+03 -.530E+02 0.817E+02 0.145E+03 0.498E+01 -.653E+01 0.560E+00 -.333E-04 0.141E-03 -.402E-04 -.254E+02 0.746E+02 -.160E+03 0.276E+02 -.823E+02 0.160E+03 -.226E+01 0.777E+01 -.315E+00 -.300E-04 -.625E-04 0.674E-04 0.262E+02 -.438E+01 -.196E+03 -.307E+02 0.183E+01 0.202E+03 0.434E+01 0.256E+01 -.650E+01 -.627E-04 0.138E-06 0.700E-05 -.819E+02 -.485E+02 -.160E+03 0.893E+02 0.540E+02 0.161E+03 -.691E+01 -.511E+01 -.120E+01 0.344E-03 0.144E-03 0.113E-03 -.605E+01 -.661E+01 -.195E+03 0.837E+01 0.579E+01 0.203E+03 -.207E+01 0.630E+00 -.804E+01 -.153E-04 -.159E-04 0.371E-03 0.424E+02 -.735E+02 -.200E+03 -.445E+02 0.775E+02 0.205E+03 0.227E+01 -.449E+01 -.614E+01 -.141E-03 0.208E-03 0.147E-03 ----------------------------------------------------------------------------------------------- -.890E+02 -.851E+02 0.384E+02 -.924E-13 0.118E-11 -.264E-11 0.891E+02 0.851E+02 -.383E+02 0.105E-02 -.151E-02 -.287E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.028987 0.061047 0.019126 3.58959 1.21708 7.20073 -0.068044 -0.049203 0.033531 2.96139 0.86773 14.27141 0.122881 0.062297 0.153194 0.92656 3.88259 3.51145 -0.027629 -0.000599 0.092173 0.85831 3.73111 10.84176 -0.031709 0.297866 -0.544006 3.37277 3.62283 5.36114 0.017750 0.005981 0.076833 3.33406 3.42692 12.60717 0.046665 -0.259583 -0.408378 1.20356 6.15965 8.95365 -0.041079 -0.132452 0.095785 3.64701 6.09212 7.18926 0.026352 0.013188 0.110169 3.09951 5.82815 14.40762 0.387371 0.082510 1.041690 1.05408 8.74028 3.43899 0.012885 0.004132 0.100555 0.80825 8.54511 10.86511 0.323057 -0.091439 -0.044966 3.45220 8.50379 5.35799 -0.001115 -0.041739 0.096128 3.32111 8.18517 12.62562 -0.059414 0.387180 -0.158971 6.03615 1.69686 9.06506 0.061832 -0.084053 -0.228243 8.42030 0.97298 7.22532 0.082224 0.003866 0.001715 7.91920 1.18940 14.44906 -0.158876 0.029878 0.102963 5.76205 3.60490 3.48479 0.010163 0.022855 0.089193 5.79472 4.14746 10.80471 -0.239817 0.845674 -0.324691 8.20043 3.39586 5.38124 0.034291 -0.004758 0.101671 8.11498 3.44594 12.56084 0.048850 0.002707 0.014139 6.10805 6.62384 9.02796 -0.048454 -0.067165 0.099106 8.48264 5.90085 7.15209 -0.004205 0.030667 0.085130 7.91212 6.38738 15.29275 0.254055 0.303428 0.056928 5.83325 8.48218 3.46283 -0.001249 0.017448 0.094690 5.69748 9.02149 10.85720 0.393036 -0.650166 0.519062 8.29882 8.29484 5.30974 0.011894 -0.013321 0.132455 8.14496 8.34379 12.77145 -0.019167 -0.090256 0.060187 9.39820 3.78422 15.24360 0.023978 0.025102 -0.034755 5.29932 2.15022 15.30313 -0.092077 -0.274435 -0.269521 5.91599 4.83491 16.85692 -0.740606 0.523507 0.729010 0.64439 0.17696 2.42622 -0.010015 -0.008819 -0.035771 0.74100 0.30869 10.27768 -0.123595 -0.013036 -0.052099 2.88448 2.37469 6.29324 -0.004275 0.042794 -0.023838 2.97710 1.84028 12.94899 0.001890 0.137073 0.078324 1.45151 2.64674 2.52576 0.006946 0.005473 -0.045806 1.46876 2.72366 9.72716 -0.041764 -0.083518 -0.025392 4.02164 4.79926 6.28100 0.009983 -0.108827 -0.060017 3.46403 4.31366 13.97075 0.003010 -0.063585 -0.009550 4.47974 3.03892 4.31776 0.057804 -0.021934 -0.053681 4.31661 3.68215 11.26569 -0.567318 -0.629620 1.557359 2.11706 4.27240 4.55941 -0.072843 0.018815 -0.057204 1.88366 3.96069 12.04969 0.000481 0.029289 0.094484 2.55190 0.71329 8.35220 0.040513 -0.002598 -0.028809 1.47086 0.72097 14.92563 0.043194 0.013992 -0.035627 0.08341 1.43866 7.87971 -0.026787 0.020998 -0.037442 8.73204 2.25464 15.41363 -0.045729 0.010824 0.025594 0.44175 5.09899 2.57529 0.005431 -0.001600 -0.022617 0.63773 5.16482 10.10864 -0.229653 0.103452 -0.309594 2.95125 7.26048 6.28911 -0.023195 0.083292 -0.068846 3.66191 6.71065 13.16132 0.078345 -0.071741 -0.199098 1.56248 7.45987 2.50371 0.003012 -0.015102 -0.037775 1.35048 7.61258 9.66019 -0.039222 0.081675 0.045072 4.05657 9.69745 6.29069 0.017817 -0.065284 -0.045655 3.63401 9.19272 13.86632 -0.026149 0.025192 -0.035871 4.59099 7.91576 4.35308 0.063044 0.007099 -0.045940 4.23281 8.50859 11.33557 0.363291 0.154349 -0.360466 2.22236 9.13945 4.50719 -0.070074 0.020023 -0.059128 1.77507 8.44532 12.17544 -0.033827 -0.034463 0.009870 2.64685 5.65476 8.40204 0.023777 0.022306 -0.052437 0.22681 6.28753 7.66557 0.004818 0.042003 -0.051060 9.06213 5.29430 15.88150 -0.370587 -0.059908 -0.012289 5.38392 9.65427 2.45359 0.029070 -0.018683 -0.031921 5.55520 0.81078 10.34841 0.080723 -0.061038 0.256276 7.91224 1.92803 6.01403 -0.025347 0.065145 -0.030623 7.62238 1.95011 13.02286 -0.029299 0.059302 0.000993 6.28554 2.33641 2.54176 -0.005980 -0.007824 -0.037626 6.36658 3.19261 9.61539 0.062701 -0.048748 0.191761 8.51294 4.36385 6.64820 -0.007688 -0.107382 -0.088838 8.93188 4.18740 13.73286 -0.071065 -0.005676 -0.017171 9.44878 3.23774 4.36018 0.095625 -0.016836 -0.080396 9.16950 3.21020 11.41731 1.217711 -0.286823 -1.807769 6.92645 3.97821 4.56292 -0.073423 0.021721 -0.055007 6.83127 4.25746 12.05416 -0.012533 0.028024 0.066670 7.34095 0.97883 8.43504 -0.104832 0.031007 0.070887 6.50066 0.95381 15.26468 -0.080573 0.433590 0.124890 4.89956 1.84076 7.92183 0.041647 0.014651 0.054059 3.84809 1.44241 15.53406 0.026651 0.107303 -0.020537 5.34721 4.79373 2.48188 0.014336 0.009622 -0.051450 5.67529 5.67096 10.26805 -0.179447 0.035744 -0.304712 7.99725 6.80777 5.89551 -0.019928 0.073596 -0.068527 8.06144 6.99824 13.74294 -0.191274 -0.033793 0.113348 6.32564 7.19929 2.52386 0.009953 -0.000675 -0.034487 6.26555 8.12359 9.63228 -0.017585 0.112717 -0.058662 8.61515 9.23336 6.60173 0.003580 -0.078300 -0.065817 8.62965 9.53771 13.90456 -0.046483 -0.047795 0.014660 9.54610 8.16156 4.28925 0.096465 -0.006213 -0.076302 9.07397 8.10290 11.39116 -0.781598 0.232551 1.817904 7.02883 8.89158 4.49465 -0.087961 0.051805 -0.080283 6.70905 8.85021 12.16558 -0.005700 0.002148 0.068317 7.51065 6.08997 8.43386 -0.005332 -0.015120 -0.023076 6.48040 5.61425 15.52434 0.433002 0.391368 -0.239416 5.01577 6.66898 7.83504 -0.029883 0.014998 -0.076953 3.90950 6.02218 15.85334 -0.467791 0.110280 -0.574668 5.43813 3.35656 16.36830 -0.337899 -0.560141 -0.219185 5.29418 2.67348 13.73077 0.016852 0.094755 0.092478 8.09866 7.61289 16.38089 -0.088939 -0.061372 -0.078128 1.17867 3.55966 15.75175 0.021699 0.015410 -0.002628 1.56766 6.32399 14.60319 -0.225595 0.101974 -0.139095 7.13503 4.40492 17.86292 0.518013 -0.534042 0.376789 4.94115 5.67970 17.96068 0.175194 -0.282840 -0.582967 0.95210 1.12076 2.52247 -0.001276 -0.005952 0.006344 1.89314 2.93082 1.70904 0.006586 -0.012086 0.021230 0.88183 5.99330 2.57623 -0.001202 -0.009771 0.011801 1.99364 7.70856 1.66965 0.000864 -0.009388 0.036312 5.71907 0.84666 2.54068 0.000628 -0.015426 -0.011485 6.66177 2.60193 1.68657 0.001188 -0.006335 0.026174 5.72170 5.71592 2.54705 0.005102 -0.008299 0.009058 6.71525 7.45201 1.67072 0.007350 -0.012285 0.032625 5.98435 2.25045 13.16787 -0.089849 0.003808 0.127714 0.79244 0.16487 14.49271 -0.004962 -0.001927 -0.000140 7.49698 8.37302 16.28738 0.049224 -0.048058 0.027629 1.43130 2.61220 15.77598 -0.005716 0.018636 -0.006495 1.07601 6.00490 15.38049 -0.113974 0.011516 0.075388 7.88554 4.99044 17.98267 0.451754 0.360121 0.043393 5.20673 5.58856 18.88983 0.253471 -0.197339 -0.064206 3.59706 6.59299 16.59376 0.160566 -0.500406 -0.674721 ----------------------------------------------------------------------------------- total drift: 0.036209 0.002760 0.056047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3086692803 eV energy without entropy= -846.4514275441 energy(sigma->0) = -846.35625537 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.981 0.498 2.109 4 0.627 0.982 0.504 2.113 5 0.622 0.993 0.527 2.143 6 0.619 0.975 0.509 2.103 7 0.605 0.920 0.465 1.989 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.984 0.499 2.113 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.974 0.508 2.102 14 0.627 0.999 0.528 2.154 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.472 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.132 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.616 0.922 0.447 1.985 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.116 28 0.598 0.889 0.430 1.917 29 0.623 0.952 0.469 2.044 30 0.620 0.955 0.476 2.051 31 0.614 0.938 0.468 2.020 32 1.238 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 1.237 2.969 0.006 4.212 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.999 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.235 2.972 0.005 4.212 42 1.234 2.991 0.005 4.230 43 1.237 3.001 0.006 4.244 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.238 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.996 0.006 4.242 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.945 0.006 4.193 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 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.237 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.242 2.940 0.007 4.189 77 1.231 3.006 0.005 4.241 78 1.242 2.970 0.007 4.219 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 2.961 0.004 4.193 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 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.959 0.006 4.202 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.969 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.239 2.959 0.009 4.207 95 1.227 3.003 0.004 4.234 96 1.245 2.976 0.010 4.232 97 1.244 2.949 0.011 4.204 98 1.246 2.956 0.011 4.213 99 1.243 2.972 0.011 4.225 100 1.244 2.970 0.011 4.225 101 1.247 2.934 0.011 4.192 102 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 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.156 0.006 0.000 0.163 116 0.155 0.006 0.000 0.161 117 0.146 0.005 0.000 0.152 -------------------------------------------------- tot 108.12 239.21 16.06 363.38 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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): 1067.131 User time (sec): 854.792 System time (sec): 212.338 Elapsed time (sec): 1067.776 Maximum memory used (kb): 949764. Average memory used (kb): N/A Minor page faults: 351733 Major page faults: 0 Voluntary context switches: 25628