vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 18:54:08 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 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 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 1.59 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 0.341 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 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 0.315 0.597 0.614- 39 1.62 94 1.63 99 1.63 51 1.64 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 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 57 1.61 51 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 0.810 0.124 0.618- 66 1.64 76 1.65 47 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 1.58 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 0.813 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 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 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.609 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 1.67 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 0.304 0.188 0.553- 3 1.64 7 1.65 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 0.352 0.442 0.595- 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 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.192 0.406 0.514- 5 1.59 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.150 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.658- 17 1.65 29 1.67 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 0.371 0.688 0.560- 14 1.61 10 1.64 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 0.945 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 0.181 0.869 0.520- 12 1.63 14 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 0.927 0.543 0.678- 29 1.67 24 1.68 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 0.781 0.201 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 0.916 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 1.58 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 0.666 0.105 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.392 0.151 0.663- 30 1.63 3 1.64 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 0.823 0.719 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 0.881 0.979 0.595- 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 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.520- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.667 0.581 0.665- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.673- 117 0.96 10 1.63 95 0.555 0.345 0.699- 30 1.61 31 1.64 96 0.541 0.278 0.586- 110 0.98 30 1.65 97 0.835 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.368 0.672- 113 0.98 29 1.62 99 0.157 0.649 0.623- 114 0.98 10 1.63 100 0.738 0.452 0.764- 115 0.97 31 1.66 101 0.504 0.577 0.765- 116 0.97 31 1.67 102 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 0.612 0.232 0.563- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.771 0.861 0.697- 97 0.97 113 0.147 0.271 0.674- 98 0.98 114 0.109 0.618 0.657- 99 0.98 115 0.812 0.519 0.767- 100 0.97 116 0.538 0.572 0.804- 101 0.97 117 0.370 0.665 0.706- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.303041430 0.089643320 0.609348890 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341141750 0.349472870 0.536987970 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.314854000 0.597109380 0.613580950 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339750230 0.842359440 0.538529180 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810308160 0.123986360 0.617603150 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832732360 0.354003540 0.536226240 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813377420 0.659156090 0.653910340 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834755610 0.856151270 0.545529760 0.963458900 0.389265710 0.650831780 0.540569750 0.223012470 0.652982430 0.609059720 0.495284180 0.720796060 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304003600 0.188195680 0.552567380 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.352414610 0.441799370 0.594782700 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192499080 0.406184750 0.514217370 0.261885800 0.073200270 0.356510000 0.150142640 0.073862370 0.637062780 0.008559350 0.147641230 0.336342060 0.896580070 0.232106040 0.658254380 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.370836990 0.688150170 0.559646550 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373128260 0.945143450 0.591652060 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180651210 0.868700290 0.519916670 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927250360 0.543200350 0.678290560 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.780572040 0.201351820 0.556449250 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916357760 0.430121520 0.586177020 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700843930 0.437485230 0.514643680 0.753356380 0.100451130 0.360046030 0.665566360 0.104971000 0.653103170 0.502812360 0.188906410 0.338139770 0.392015210 0.150762760 0.663103240 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823257110 0.719293350 0.587476110 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880554290 0.978961650 0.594649890 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687840310 0.908204380 0.519506850 0.770772090 0.624976230 0.359995680 0.667021490 0.581305060 0.664851450 0.514737690 0.684396840 0.334435130 0.401643730 0.615697320 0.672576090 0.555407460 0.344894570 0.699265320 0.541336440 0.277545960 0.586205510 0.835198550 0.784869060 0.699792430 0.120548090 0.367966590 0.672242850 0.156901570 0.649034600 0.622638960 0.738319870 0.452178630 0.763562660 0.503974830 0.577096890 0.765345320 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 0.611758720 0.231547600 0.562978260 0.080582470 0.016587890 0.618656570 0.771204300 0.861082750 0.696543550 0.146842180 0.270905810 0.673507050 0.108693460 0.617655020 0.656760350 0.811916240 0.518673770 0.767200720 0.538033510 0.571760680 0.804332030 0.369771310 0.665180510 0.705562380 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 0.30304143 0.08964332 0.60934889 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34114175 0.34947287 0.53698797 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31485400 0.59710938 0.61358095 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33975023 0.84235944 0.53852918 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81030816 0.12398636 0.61760315 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83273236 0.35400354 0.53622624 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81337742 0.65915609 0.65391034 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83475561 0.85615127 0.54552976 0.96345890 0.38926571 0.65083178 0.54056975 0.22301247 0.65298243 0.60905972 0.49528418 0.72079606 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30400360 0.18819568 0.55256738 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35241461 0.44179937 0.59478270 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19249908 0.40618475 0.51421737 0.26188580 0.07320027 0.35651000 0.15014264 0.07386237 0.63706278 0.00855935 0.14764123 0.33634206 0.89658007 0.23210604 0.65825438 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37083699 0.68815017 0.55964655 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37312826 0.94514345 0.59165206 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18065121 0.86870029 0.51991667 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92725036 0.54320035 0.67829056 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78057204 0.20135182 0.55644925 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91635776 0.43012152 0.58617702 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70084393 0.43748523 0.51464368 0.75335638 0.10045113 0.36004603 0.66556636 0.10497100 0.65310317 0.50281236 0.18890641 0.33813977 0.39201521 0.15076276 0.66310324 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82325711 0.71929335 0.58747611 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88055429 0.97896165 0.59464989 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68784031 0.90820438 0.51950685 0.77077209 0.62497623 0.35999568 0.66702149 0.58130506 0.66485145 0.51473769 0.68439684 0.33443513 0.40164373 0.61569732 0.67257609 0.55540746 0.34489457 0.69926532 0.54133644 0.27754596 0.58620551 0.83519855 0.78486906 0.69979243 0.12054809 0.36796659 0.67224285 0.15690157 0.64903460 0.62263896 0.73831987 0.45217863 0.76356266 0.50397483 0.57709689 0.76534532 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 0.61175872 0.23154760 0.56297826 0.08058247 0.01658789 0.61865657 0.77120430 0.86108275 0.69654355 0.14684218 0.27090581 0.67350705 0.10869346 0.61765502 0.65676035 0.81191624 0.51867377 0.76720072 0.53803351 0.57176068 0.80433203 0.36977131 0.66518051 0.70556238 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95293267 0.87351320 14.27563080 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32419438 3.40537548 12.58038233 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.06803813 5.81842487 14.37477815 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31063496 8.20821994 12.61648930 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89590201 1.20816277 14.46900897 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11441059 3.44952377 12.56253676 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92580986 6.42302787 15.31960219 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13412579 8.34261194 12.78049665 9.38825183 3.79312964 15.24747868 5.26748463 2.17310487 15.29786342 5.93487281 4.82620754 16.88657944 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96230836 1.83383893 12.94537176 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.43404073 4.30503444 13.93437877 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87577264 3.95799418 12.04691999 2.55189904 0.71328685 8.35220220 1.46303793 0.71973857 14.92490295 0.08340505 1.43866339 7.87971415 8.73656311 2.26171553 15.42137297 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.61355430 6.70555546 13.11122029 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63588117 9.20978022 13.86103513 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76032320 8.46489361 12.18044137 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03542423 5.29311803 15.89077419 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.60614374 1.96203657 13.03631497 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92928325 4.19124173 13.73276765 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82924752 4.26299608 12.05690745 7.34094564 0.97882796 8.43504318 6.48549159 1.02287101 15.30069207 4.89956454 1.84076451 7.92183033 3.81992165 1.46908058 15.53497051 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02208072 7.00902458 13.76320231 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.58040278 9.53931559 13.93126733 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70253609 8.84983410 12.17084024 7.51064989 6.08996838 8.43386359 6.49967085 5.66442252 15.57592702 5.01576877 6.66898182 7.83503921 3.91374503 5.99955171 15.75689741 5.41206802 3.36076306 16.38216415 5.27495550 2.70449665 13.73343510 8.13844193 7.64801528 16.39451312 1.17465916 3.58558420 15.74909037 1.52889911 6.32440083 14.58698631 7.19442508 4.40617327 17.88850166 4.91089202 5.62341677 17.93026525 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 5.96117273 2.25627391 13.18927452 0.78522137 0.16163771 14.49368815 7.51486148 8.39066586 16.31839940 1.43087719 2.63979290 15.77870765 1.05914386 6.01862816 15.38637132 7.91157166 5.05412319 17.97373296 5.24277069 5.57141903 18.84363341 3.60316997 6.48173175 16.52968966 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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) : 0.4236914E+04 (-0.2386349E+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 = 46091.18327394 -Hartree energ DENC = -76196.83361663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97957782 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00821351 eigenvalues EBANDS = -1930.46659060 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.91434743 eV energy without entropy = 4236.92256094 energy(sigma->0) = 4236.91708526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4665243E+04 (-0.4566081E+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 = 46091.18327394 -Hartree energ DENC = -76196.83361663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97957782 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01133352 eigenvalues EBANDS = -6595.72925209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.32876704 eV energy without entropy = -428.34010055 energy(sigma->0) = -428.33254488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146004E+03 (-0.5124213E+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 = 46091.18327394 -Hartree energ DENC = -76196.83361663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97957782 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17461666 eigenvalues EBANDS = -7110.49296930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.92920111 eV energy without entropy = -943.10381776 energy(sigma->0) = -942.98740666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225210E+02 (-0.1220667E+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 = 46091.18327394 -Hartree energ DENC = -76196.83361663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97957782 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17993904 eigenvalues EBANDS = -7122.75038869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.18129811 eV energy without entropy = -955.36123715 energy(sigma->0) = -955.24127779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4027696E+00 (-0.4022279E+00) number of electron 560.0000465 magnetization augmentation part 51.8894053 magnetization Broyden mixing: rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01 rms(prec ) = 0.84389E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -76196.83361663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97957782 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17937536 eigenvalues EBANDS = -7123.15259456 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.58406767 eV energy without entropy = -955.76344302 energy(sigma->0) = -955.64385945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079717E+03 (-0.4713770E+02) number of electron 560.0000390 magnetization augmentation part 42.2510770 magnetization Broyden mixing: rms(total) = 0.37645E+01 rms(broyden)= 0.37621E+01 rms(prec ) = 0.37983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 1.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -77524.71593634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.83334098 PAW double counting = 45896.34927008 -45499.72271444 entropy T*S EENTRO = 0.06826127 eigenvalues EBANDS = -5747.32500176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.61233527 eV energy without entropy = -847.68059654 energy(sigma->0) = -847.63508902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6353824E+00 (-0.1484919E+01) number of electron 560.0000390 magnetization augmentation part 41.5668178 magnetization Broyden mixing: rms(total) = 0.14824E+01 rms(broyden)= 0.14822E+01 rms(prec ) = 0.15122E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2703 1.3043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -77742.08873821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.98481219 PAW double counting = 65482.47801019 -65085.53299598 entropy T*S EENTRO = 0.10176251 eigenvalues EBANDS = -5540.82024850 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97695287 eV energy without entropy = -847.07871538 energy(sigma->0) = -847.01087371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.2999003E+00 (-0.2056165E+00) number of electron 560.0000394 magnetization augmentation part 41.7849699 magnetization Broyden mixing: rms(total) = 0.60595E+00 rms(broyden)= 0.60585E+00 rms(prec ) = 0.62550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 1.0717 1.0717 2.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -77855.07072235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.06266645 PAW double counting = 75944.64625910 -75547.72616063 entropy T*S EENTRO = 0.02474904 eigenvalues EBANDS = -5431.51428915 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67705260 eV energy without entropy = -846.70180164 energy(sigma->0) = -846.68530228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.9125781E-01 (-0.8093779E-01) number of electron 560.0000391 magnetization augmentation part 41.7109663 magnetization Broyden mixing: rms(total) = 0.15121E+00 rms(broyden)= 0.15098E+00 rms(prec ) = 0.16572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 2.4828 1.1284 1.1284 0.7975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -77972.11672644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.03509653 PAW double counting = 82578.12409256 -82181.74838143 entropy T*S EENTRO = 0.03834969 eigenvalues EBANDS = -5318.81867063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58579479 eV energy without entropy = -846.62414448 energy(sigma->0) = -846.59857802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.5441738E-01 (-0.1594733E-01) number of electron 560.0000390 magnetization augmentation part 41.6745962 magnetization Broyden mixing: rms(total) = 0.11955E+00 rms(broyden)= 0.11932E+00 rms(prec ) = 0.13929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2958 2.4957 1.2807 1.0614 0.8206 0.8206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78004.21538028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18366312 PAW double counting = 83229.20970631 -82832.86930304 entropy T*S EENTRO = 0.11813704 eigenvalues EBANDS = -5287.85864550 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53137741 eV energy without entropy = -846.64951445 energy(sigma->0) = -846.57075642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.1402812E-01 (-0.1264018E-01) number of electron 560.0000394 magnetization augmentation part 41.6813492 magnetization Broyden mixing: rms(total) = 0.12136E+00 rms(broyden)= 0.12061E+00 rms(prec ) = 0.13858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1403 2.5334 1.3510 1.0578 0.7270 0.7270 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78009.26190228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30428613 PAW double counting = 83026.99957906 -82630.60489002 entropy T*S EENTRO = 0.12923593 eigenvalues EBANDS = -5282.98410302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51734929 eV energy without entropy = -846.64658522 energy(sigma->0) = -846.56042793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) : 0.1217139E-01 (-0.1664624E-01) number of electron 560.0000390 magnetization augmentation part 41.6749405 magnetization Broyden mixing: rms(total) = 0.73272E-01 rms(broyden)= 0.72644E-01 rms(prec ) = 0.84378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 2.5609 1.3943 1.0688 0.9691 0.9691 0.5061 0.4102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78022.60125644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47931956 PAW double counting = 82993.17492636 -82596.75854283 entropy T*S EENTRO = 0.13797270 eigenvalues EBANDS = -5269.83804218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50517789 eV energy without entropy = -846.64315060 energy(sigma->0) = -846.55116879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.8115752E-02 (-0.3452540E-02) number of electron 560.0000391 magnetization augmentation part 41.6762344 magnetization Broyden mixing: rms(total) = 0.41103E-01 rms(broyden)= 0.40963E-01 rms(prec ) = 0.54477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 2.5070 2.1781 1.0018 1.0018 0.9371 0.9371 0.4187 0.4187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78032.44755863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59102454 PAW double counting = 82839.32879557 -82442.87007833 entropy T*S EENTRO = 0.13938531 eigenvalues EBANDS = -5260.13907553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49706214 eV energy without entropy = -846.63644745 energy(sigma->0) = -846.54352391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) :-0.1280047E-02 (-0.5496743E-02) number of electron 560.0000391 magnetization augmentation part 41.6752815 magnetization Broyden mixing: rms(total) = 0.69682E-01 rms(broyden)= 0.69226E-01 rms(prec ) = 0.88973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1256 2.5713 2.3137 1.0400 1.0400 0.9346 0.8056 0.8056 0.3096 0.3096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78049.63616734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71412104 PAW double counting = 82527.95779581 -82131.43689050 entropy T*S EENTRO = 0.14636673 eigenvalues EBANDS = -5243.14401287 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49834219 eV energy without entropy = -846.64470892 energy(sigma->0) = -846.54713110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.7519175E-02 (-0.3492997E-02) number of electron 560.0000391 magnetization augmentation part 41.6742591 magnetization Broyden mixing: rms(total) = 0.33172E-01 rms(broyden)= 0.32886E-01 rms(prec ) = 0.42138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 2.5707 2.2672 1.0833 1.0833 0.9983 0.9983 0.6721 0.6721 0.3213 0.3213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78057.24723040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76524213 PAW double counting = 82462.38355291 -82065.83910447 entropy T*S EENTRO = 0.14549579 eigenvalues EBANDS = -5235.59922391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49082301 eV energy without entropy = -846.63631881 energy(sigma->0) = -846.53932161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.5856513E-04 (-0.5836015E-03) number of electron 560.0000391 magnetization augmentation part 41.6755843 magnetization Broyden mixing: rms(total) = 0.15083E-01 rms(broyden)= 0.14910E-01 rms(prec ) = 0.22423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 2.5960 2.5960 1.1012 1.1012 1.0675 1.0675 0.6936 0.6936 0.6430 0.3177 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78063.42329405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77680775 PAW double counting = 82463.24941752 -82066.69679039 entropy T*S EENTRO = 0.14621237 eigenvalues EBANDS = -5229.44367972 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49088158 eV energy without entropy = -846.63709395 energy(sigma->0) = -846.53961903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1359596E-02 (-0.2502004E-03) number of electron 560.0000391 magnetization augmentation part 41.6743888 magnetization Broyden mixing: rms(total) = 0.19906E-01 rms(broyden)= 0.19842E-01 rms(prec ) = 0.27789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1121 2.7758 2.5524 1.2725 1.2725 1.0943 1.0943 0.7299 0.7299 0.7115 0.4739 0.3192 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78071.71319897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82098675 PAW double counting = 82407.69351444 -82011.12487934 entropy T*S EENTRO = 0.14770058 eigenvalues EBANDS = -5221.21680957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49224117 eV energy without entropy = -846.63994175 energy(sigma->0) = -846.54147470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1685339E-02 (-0.2565347E-03) number of electron 560.0000391 magnetization augmentation part 41.6743767 magnetization Broyden mixing: rms(total) = 0.99931E-02 rms(broyden)= 0.98472E-02 rms(prec ) = 0.14226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 3.1087 2.5836 1.6624 1.1422 1.1422 1.0685 0.9252 0.9252 0.6629 0.6629 0.4327 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78080.35022967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85033333 PAW double counting = 82419.38417711 -82022.80758951 entropy T*S EENTRO = 0.14786802 eigenvalues EBANDS = -5212.61893073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49392651 eV energy without entropy = -846.64179454 energy(sigma->0) = -846.54321585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3575895E-02 (-0.1845792E-03) number of electron 560.0000391 magnetization augmentation part 41.6736693 magnetization Broyden mixing: rms(total) = 0.11280E-01 rms(broyden)= 0.11202E-01 rms(prec ) = 0.14474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1729 3.4712 2.5950 1.7581 1.2399 1.2399 1.1099 0.9730 0.9730 0.7188 0.7188 0.4933 0.4933 0.3184 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78089.26536804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87727151 PAW double counting = 82430.93117087 -82034.34954580 entropy T*S EENTRO = 0.14960192 eigenvalues EBANDS = -5203.74107782 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49750241 eV energy without entropy = -846.64710433 energy(sigma->0) = -846.54736971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2269774E-02 (-0.1253286E-03) number of electron 560.0000391 magnetization augmentation part 41.6737269 magnetization Broyden mixing: rms(total) = 0.64180E-02 rms(broyden)= 0.63530E-02 rms(prec ) = 0.79336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 4.5682 2.6201 2.0587 1.3039 1.3039 1.0420 0.9430 0.9430 0.8081 0.8081 0.6329 0.4639 0.4639 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78093.37395967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88613749 PAW double counting = 82440.45802503 -82043.87588320 entropy T*S EENTRO = 0.15029093 eigenvalues EBANDS = -5199.64482769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49977218 eV energy without entropy = -846.65006311 energy(sigma->0) = -846.54986916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2246460E-02 (-0.6315459E-04) number of electron 560.0000391 magnetization augmentation part 41.6733255 magnetization Broyden mixing: rms(total) = 0.67257E-02 rms(broyden)= 0.66986E-02 rms(prec ) = 0.85977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2284 4.8326 2.6083 2.2498 1.2475 1.2475 1.0229 1.0229 1.0225 0.7574 0.7574 0.7136 0.5324 0.5324 0.4704 0.3186 0.3186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78097.33482485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89685632 PAW double counting = 82452.82641679 -82056.24542879 entropy T*S EENTRO = 0.15031437 eigenvalues EBANDS = -5195.69579742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50201864 eV energy without entropy = -846.65233301 energy(sigma->0) = -846.55212343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.5877529E-03 (-0.1652657E-04) number of electron 560.0000391 magnetization augmentation part 41.6732290 magnetization Broyden mixing: rms(total) = 0.32516E-02 rms(broyden)= 0.32268E-02 rms(prec ) = 0.39205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 5.1228 2.6514 2.3835 1.2628 1.2628 0.9111 0.9111 1.0817 1.0054 1.0054 0.7301 0.7301 0.6826 0.3186 0.3186 0.4707 0.4707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78098.14576486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89704516 PAW double counting = 82463.57144458 -82066.99249394 entropy T*S EENTRO = 0.14994706 eigenvalues EBANDS = -5194.88322933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50260639 eV energy without entropy = -846.65255346 energy(sigma->0) = -846.55258875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.8636988E-03 (-0.1273148E-04) number of electron 560.0000391 magnetization augmentation part 41.6732497 magnetization Broyden mixing: rms(total) = 0.16700E-02 rms(broyden)= 0.16532E-02 rms(prec ) = 0.21510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 5.8282 2.7489 2.4869 1.3259 1.0827 1.0827 1.1809 1.1809 1.0736 0.9094 0.7670 0.7670 0.6150 0.6150 0.3186 0.3186 0.4692 0.4692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78099.24698030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89598540 PAW double counting = 82471.96648783 -82075.38987021 entropy T*S EENTRO = 0.15008797 eigenvalues EBANDS = -5193.77962571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50347009 eV energy without entropy = -846.65355806 energy(sigma->0) = -846.55349942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2103 total energy-change (2. order) :-0.4832911E-03 (-0.2542590E-05) number of electron 560.0000391 magnetization augmentation part 41.6731455 magnetization Broyden mixing: rms(total) = 0.12244E-02 rms(broyden)= 0.12215E-02 rms(prec ) = 0.15337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 6.3210 2.7742 2.5226 1.8537 1.2641 1.2641 0.9962 0.9962 1.0197 1.0197 0.8297 0.8297 0.6608 0.6608 0.3186 0.3186 0.5834 0.4702 0.4702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78099.86981834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89623461 PAW double counting = 82474.46585434 -82077.89055275 entropy T*S EENTRO = 0.14997428 eigenvalues EBANDS = -5193.15609046 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50395338 eV energy without entropy = -846.65392767 energy(sigma->0) = -846.55394481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.2849607E-03 (-0.1722180E-05) number of electron 560.0000391 magnetization augmentation part 41.6730684 magnetization Broyden mixing: rms(total) = 0.80722E-03 rms(broyden)= 0.80449E-03 rms(prec ) = 0.99961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 7.0415 2.8459 2.5944 2.1318 1.2485 1.2485 1.1883 1.1883 1.0597 0.8648 0.8648 0.7618 0.7618 0.6864 0.6864 0.3186 0.3186 0.5857 0.4702 0.4702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78100.15059380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89633999 PAW double counting = 82472.63550485 -82076.06043230 entropy T*S EENTRO = 0.14982122 eigenvalues EBANDS = -5192.87532324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50423834 eV energy without entropy = -846.65405956 energy(sigma->0) = -846.55417875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1780943E-03 (-0.1132633E-05) number of electron 560.0000391 magnetization augmentation part 41.6731175 magnetization Broyden mixing: rms(total) = 0.53932E-03 rms(broyden)= 0.53764E-03 rms(prec ) = 0.66512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 7.3621 3.0545 2.5251 2.5251 1.2693 1.2693 1.1801 1.1801 1.0340 1.0340 0.7773 0.7773 0.8271 0.7330 0.7330 0.3186 0.3186 0.6320 0.5657 0.4689 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78100.34845827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89576995 PAW double counting = 82471.23045711 -82074.65515334 entropy T*S EENTRO = 0.14981238 eigenvalues EBANDS = -5192.67728920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50441644 eV energy without entropy = -846.65422881 energy(sigma->0) = -846.55435390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.7728770E-04 (-0.5259470E-06) number of electron 560.0000391 magnetization augmentation part 41.6731467 magnetization Broyden mixing: rms(total) = 0.50044E-03 rms(broyden)= 0.49895E-03 rms(prec ) = 0.59077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 7.5147 3.3626 2.5562 2.2104 1.8597 1.2860 1.2860 1.1068 1.1068 0.9984 0.9984 0.8463 0.8463 0.7692 0.7692 0.6280 0.6280 0.3186 0.3186 0.4690 0.4690 0.5396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78100.38367087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89526462 PAW double counting = 82469.65952972 -82073.08407600 entropy T*S EENTRO = 0.14977306 eigenvalues EBANDS = -5192.64175920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50449373 eV energy without entropy = -846.65426679 energy(sigma->0) = -846.55441808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4199412E-04 (-0.3973284E-06) number of electron 560.0000391 magnetization augmentation part 41.6731292 magnetization Broyden mixing: rms(total) = 0.64833E-03 rms(broyden)= 0.64519E-03 rms(prec ) = 0.81669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 7.7021 3.8306 2.5234 2.5076 2.2596 1.3168 1.3168 1.1330 1.1330 1.0689 0.8180 0.8180 0.9670 0.8731 0.7937 0.7937 0.6695 0.6695 0.3186 0.3186 0.4693 0.4693 0.5401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78100.40749497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89530854 PAW double counting = 82469.88607848 -82073.31062182 entropy T*S EENTRO = 0.14971799 eigenvalues EBANDS = -5192.61796888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50453572 eV energy without entropy = -846.65425371 energy(sigma->0) = -846.55444172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1905276E-04 (-0.3586579E-06) number of electron 560.0000391 magnetization augmentation part 41.6731218 magnetization Broyden mixing: rms(total) = 0.28074E-03 rms(broyden)= 0.27716E-03 rms(prec ) = 0.33441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 7.9420 4.3641 2.6643 2.6643 2.3336 1.2703 1.2703 1.2495 1.1156 1.1156 0.9033 0.9033 0.9592 0.9592 0.7821 0.7821 0.6931 0.6931 0.3186 0.3186 0.6537 0.4693 0.4693 0.5509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78100.43325819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89560171 PAW double counting = 82469.27644613 -82072.70072691 entropy T*S EENTRO = 0.14972632 eigenvalues EBANDS = -5192.59278877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50455477 eV energy without entropy = -846.65428110 energy(sigma->0) = -846.55446355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5695125E-05 (-0.1285563E-06) number of electron 560.0000391 magnetization augmentation part 41.6731218 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.18327394 -Hartree energ DENC = -78100.41614758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89551617 PAW double counting = 82469.22565752 -82072.64987312 entropy T*S EENTRO = 0.14969056 eigenvalues EBANDS = -5192.60984895 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50456047 eV energy without entropy = -846.65425103 energy(sigma->0) = -846.55445732 -------------------------------------------------------------------------------------------------------- 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 -90.0974 2 -90.1156 3 -90.1320 4 -89.9216 5 -89.9513 6 -90.1084 7 -90.2551 8 -90.0472 9 -90.0670 10 -89.6474 11 -89.9214 12 -90.2165 13 -90.1060 14 -90.0417 15 -90.2251 16 -90.0767 17 -90.9677 18 -89.9252 19 -90.1834 20 -90.0769 21 -90.2485 22 -90.0141 23 -90.0002 24 -90.5140 25 -89.9265 26 -90.3491 27 -90.0886 28 -91.0906 29 -90.6143 30 -90.4525 31 -90.2045 32 -75.4756 33 -76.0856 34 -75.9900 35 -76.0277 36 -76.4688 37 -75.9506 38 -75.9828 39 -75.6301 40 -75.9893 41 -76.1100 42 -76.0101 43 -75.7272 44 -75.9782 45 -76.2256 46 -75.9540 47 -76.5035 48 -75.4580 49 -75.9323 50 -75.9430 51 -75.8432 52 -76.4558 53 -76.0687 54 -76.0014 55 -76.1340 56 -75.9964 57 -76.1191 58 -76.0061 59 -76.1676 60 -75.9406 61 -75.9125 62 -76.3317 63 -75.4644 64 -76.2724 65 -75.9518 66 -76.7063 67 -76.5010 68 -76.2028 69 -75.9506 70 -76.3728 71 -76.0091 72 -76.1904 73 -76.0024 74 -76.3266 75 -76.0192 76 -76.5195 77 -76.0685 78 -76.1931 79 -75.4619 80 -75.8747 81 -75.9320 82 -76.3687 83 -76.5066 84 -75.9956 85 -75.9826 86 -76.7022 87 -76.0190 88 -76.3222 89 -76.0151 90 -76.2426 91 -75.9499 92 -75.9735 93 -75.9633 94 -75.8145 95 -76.2514 96 -76.2741 97 -76.1457 98 -76.1501 99 -75.7250 100 -75.7285 101 -76.0282 102 -38.9548 103 -40.6987 104 -38.9682 105 -40.6785 106 -38.9370 107 -40.7246 108 -38.9551 109 -40.7322 110 -40.2410 111 -40.2065 112 -40.4188 113 -40.0220 114 -39.8390 115 -40.0666 116 -40.2634 117 -40.1001 E-fermi : -2.3067 XC(G=0): -6.1301 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1972 2.00000 2 -21.6863 2.00000 3 -21.6308 2.00000 4 -21.5272 2.00000 5 -21.4883 2.00000 6 -21.3791 2.00000 7 -21.3702 2.00000 8 -21.3473 2.00000 9 -21.3152 2.00000 10 -21.2793 2.00000 11 -21.2707 2.00000 12 -21.2538 2.00000 13 -21.1818 2.00000 14 -21.1087 2.00000 15 -21.0204 2.00000 16 -20.9626 2.00000 17 -20.9259 2.00000 18 -20.9085 2.00000 19 -20.8288 2.00000 20 -20.8164 2.00000 21 -20.7736 2.00000 22 -20.7669 2.00000 23 -20.7496 2.00000 24 -20.6898 2.00000 25 -20.5924 2.00000 26 -20.5151 2.00000 27 -20.4435 2.00000 28 -20.4087 2.00000 29 -20.3415 2.00000 30 -20.3267 2.00000 31 -20.3097 2.00000 32 -20.2788 2.00000 33 -20.2442 2.00000 34 -20.1849 2.00000 35 -20.1805 2.00000 36 -20.1178 2.00000 37 -20.0980 2.00000 38 -20.0708 2.00000 39 -20.0551 2.00000 40 -20.0272 2.00000 41 -19.9924 2.00000 42 -19.9405 2.00000 43 -19.9340 2.00000 44 -19.9026 2.00000 45 -19.8839 2.00000 46 -19.8378 2.00000 47 -19.8251 2.00000 48 -19.7989 2.00000 49 -19.7694 2.00000 50 -19.7488 2.00000 51 -19.7336 2.00000 52 -19.7253 2.00000 53 -19.7072 2.00000 54 -19.6883 2.00000 55 -19.6701 2.00000 56 -19.6667 2.00000 57 -19.6661 2.00000 58 -19.6548 2.00000 59 -19.6386 2.00000 60 -19.6378 2.00000 61 -19.6317 2.00000 62 -19.6207 2.00000 63 -19.6172 2.00000 64 -19.5990 2.00000 65 -19.5847 2.00000 66 -19.5696 2.00000 67 -19.5585 2.00000 68 -19.5505 2.00000 69 -19.5464 2.00000 70 -19.4051 2.00000 71 -11.5328 2.00000 72 -11.1041 2.00000 73 -11.0097 2.00000 74 -10.7657 2.00000 75 -10.7644 2.00000 76 -10.7191 2.00000 77 -10.7008 2.00000 78 -10.6654 2.00000 79 -10.6255 2.00000 80 -10.5064 2.00000 81 -10.3312 2.00000 82 -9.9672 2.00000 83 -9.9517 2.00000 84 -9.8915 2.00000 85 -9.7745 2.00000 86 -9.7644 2.00000 87 -9.7452 2.00000 88 -9.6990 2.00000 89 -9.6831 2.00000 90 -9.5838 2.00000 91 -9.5598 2.00000 92 -9.2632 2.00000 93 -9.0084 2.00000 94 -8.9001 2.00000 95 -8.8621 2.00000 96 -8.7965 2.00000 97 -8.7411 2.00000 98 -8.7207 2.00000 99 -8.6296 2.00000 100 -8.6073 2.00000 101 -8.5614 2.00000 102 -8.5097 2.00000 103 -8.4246 2.00000 104 -8.3181 2.00000 105 -8.2926 2.00000 106 -8.2387 2.00000 107 -8.1636 2.00000 108 -8.1092 2.00000 109 -8.0233 2.00000 110 -8.0164 2.00000 111 -8.0032 2.00000 112 -7.9875 2.00000 113 -7.9034 2.00000 114 -7.8815 2.00000 115 -7.8758 2.00000 116 -7.8299 2.00000 117 -7.8181 2.00000 118 -7.8018 2.00000 119 -7.7536 2.00000 120 -7.7193 2.00000 121 -7.6919 2.00000 122 -7.6520 2.00000 123 -7.6454 2.00000 124 -7.6072 2.00000 125 -7.5644 2.00000 126 -7.5362 2.00000 127 -7.5126 2.00000 128 -7.4777 2.00000 129 -7.4622 2.00000 130 -7.4346 2.00000 131 -7.4047 2.00000 132 -7.3998 2.00000 133 -7.3481 2.00000 134 -7.3367 2.00000 135 -7.3302 2.00000 136 -7.2380 2.00000 137 -7.1945 2.00000 138 -7.1784 2.00000 139 -6.9683 2.00000 140 -6.8964 2.00000 141 -6.7243 2.00000 142 -6.3593 2.00000 143 -6.0453 2.00000 144 -5.8214 2.00000 145 -5.7388 2.00000 146 -5.6641 2.00000 147 -5.6609 2.00000 148 -5.5740 2.00000 149 -5.4983 2.00000 150 -5.4737 2.00000 151 -5.4256 2.00000 152 -5.4093 2.00000 153 -5.3814 2.00000 154 -5.3481 2.00000 155 -5.3314 2.00000 156 -5.2846 2.00000 157 -5.2742 2.00000 158 -5.2693 2.00000 159 -5.2421 2.00000 160 -5.2107 2.00000 161 -5.1981 2.00000 162 -5.1567 2.00000 163 -5.1393 2.00000 164 -5.1249 2.00000 165 -5.1064 2.00000 166 -5.0905 2.00000 167 -5.0450 2.00000 168 -4.9945 2.00000 169 -4.9584 2.00000 170 -4.9363 2.00000 171 -4.9183 2.00000 172 -4.9044 2.00000 173 -4.8821 2.00000 174 -4.8337 2.00000 175 -4.8255 2.00000 176 -4.8147 2.00000 177 -4.7860 2.00000 178 -4.7585 2.00000 179 -4.7099 2.00000 180 -4.6927 2.00000 181 -4.6704 2.00000 182 -4.6444 2.00000 183 -4.6389 2.00000 184 -4.6186 2.00000 185 -4.5834 2.00000 186 -4.5604 2.00000 187 -4.5518 2.00000 188 -4.5387 2.00000 189 -4.5317 2.00000 190 -4.5149 2.00000 191 -4.4956 2.00000 192 -4.4419 2.00000 193 -4.4290 2.00000 194 -4.4128 2.00000 195 -4.3959 2.00000 196 -4.3874 2.00000 197 -4.3424 2.00000 198 -4.3347 2.00000 199 -4.3259 2.00000 200 -4.2719 2.00000 201 -4.2439 2.00000 202 -4.2085 2.00000 203 -4.1844 2.00000 204 -4.1605 2.00000 205 -4.1420 2.00000 206 -4.1264 2.00000 207 -4.1118 2.00000 208 -4.0769 2.00000 209 -4.0674 2.00000 210 -4.0493 2.00000 211 -4.0419 2.00000 212 -4.0152 2.00000 213 -3.9722 2.00000 214 -3.9137 2.00000 215 -3.8866 2.00000 216 -3.8679 2.00000 217 -3.8508 2.00000 218 -3.8067 2.00000 219 -3.7877 2.00000 220 -3.7715 2.00000 221 -3.7599 2.00000 222 -3.7368 2.00000 223 -3.7215 2.00000 224 -3.6790 2.00000 225 -3.6597 2.00000 226 -3.6273 2.00000 227 -3.6155 2.00000 228 -3.5983 2.00000 229 -3.5815 2.00000 230 -3.5711 2.00000 231 -3.5582 2.00000 232 -3.5483 2.00000 233 -3.5353 2.00000 234 -3.4883 2.00000 235 -3.4759 2.00000 236 -3.4260 2.00000 237 -3.4148 2.00000 238 -3.4035 2.00000 239 -3.3864 2.00000 240 -3.3666 2.00000 241 -3.3615 2.00000 242 -3.3189 2.00000 243 -3.2965 2.00000 244 -3.2799 2.00000 245 -3.2494 2.00000 246 -3.2083 2.00000 247 -3.1825 2.00000 248 -3.1668 2.00000 249 -3.1565 2.00000 250 -3.1492 2.00000 251 -3.1224 2.00000 252 -3.1053 2.00000 253 -3.0808 2.00000 254 -3.0559 2.00000 255 -3.0308 2.00000 256 -3.0054 2.00001 257 -2.9949 2.00001 258 -2.9622 2.00004 259 -2.9598 2.00004 260 -2.9401 2.00007 261 -2.9359 2.00008 262 -2.9003 2.00022 263 -2.8822 2.00036 264 -2.8582 2.00068 265 -2.8502 2.00083 266 -2.8010 2.00262 267 -2.7514 2.00728 268 -2.7247 2.01182 269 -2.6973 2.01856 270 -2.6607 2.03120 271 -2.6554 2.03337 272 -2.5918 2.06158 273 -2.5498 2.07089 274 -2.5367 2.06902 275 -2.5012 2.04414 276 -2.4844 2.01879 277 -2.4594 1.96021 278 -2.4427 1.90544 279 -2.4090 1.75293 280 -2.3967 1.68308 281 2.6858 -0.00000 282 3.1125 0.00000 283 3.6554 0.00000 284 4.0495 0.00000 285 4.3694 0.00000 286 4.3914 0.00000 287 4.4886 0.00000 288 4.5819 0.00000 289 4.6620 0.00000 290 4.8541 0.00000 291 4.9697 0.00000 292 5.0594 0.00000 293 5.1038 0.00000 294 5.2868 0.00000 295 5.2982 0.00000 296 5.3719 0.00000 297 5.3995 0.00000 298 5.4459 0.00000 299 5.5317 0.00000 300 5.5525 0.00000 301 5.5814 0.00000 302 5.7209 0.00000 303 5.7825 0.00000 304 5.8370 0.00000 305 5.8679 0.00000 306 5.9491 0.00000 307 6.0323 0.00000 308 6.1154 0.00000 309 6.1565 0.00000 310 6.2283 0.00000 311 6.2514 0.00000 312 6.2790 0.00000 313 6.3429 0.00000 314 6.3782 0.00000 315 6.4193 0.00000 316 6.4470 0.00000 317 6.4792 0.00000 318 6.5007 0.00000 319 6.5594 0.00000 320 6.5635 0.00000 321 6.6114 0.00000 322 6.6240 0.00000 323 6.6455 0.00000 324 6.6976 0.00000 325 6.7083 0.00000 326 6.7678 0.00000 327 6.7943 0.00000 328 6.8127 0.00000 329 6.8623 0.00000 330 6.8927 0.00000 331 6.9269 0.00000 332 6.9394 0.00000 333 6.9522 0.00000 334 7.0052 0.00000 335 7.0275 0.00000 336 7.0589 0.00000 337 7.0981 0.00000 338 7.1102 0.00000 339 7.1295 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1775 2.00000 2 -21.7291 2.00000 3 -21.5911 2.00000 4 -21.5297 2.00000 5 -21.4593 2.00000 6 -21.4385 2.00000 7 -21.4024 2.00000 8 -21.3361 2.00000 9 -21.2778 2.00000 10 -21.2580 2.00000 11 -21.2330 2.00000 12 -21.1912 2.00000 13 -21.1566 2.00000 14 -21.1381 2.00000 15 -21.1247 2.00000 16 -21.1033 2.00000 17 -21.0333 2.00000 18 -20.9893 2.00000 19 -20.8032 2.00000 20 -20.7723 2.00000 21 -20.7391 2.00000 22 -20.7307 2.00000 23 -20.6616 2.00000 24 -20.6191 2.00000 25 -20.5012 2.00000 26 -20.4837 2.00000 27 -20.4533 2.00000 28 -20.4292 2.00000 29 -20.4154 2.00000 30 -20.3728 2.00000 31 -20.2693 2.00000 32 -20.2372 2.00000 33 -20.1991 2.00000 34 -20.1762 2.00000 35 -20.1533 2.00000 36 -20.1477 2.00000 37 -20.1248 2.00000 38 -20.0609 2.00000 39 -20.0297 2.00000 40 -20.0159 2.00000 41 -19.9662 2.00000 42 -19.9434 2.00000 43 -19.9156 2.00000 44 -19.8938 2.00000 45 -19.8719 2.00000 46 -19.8557 2.00000 47 -19.8342 2.00000 48 -19.7843 2.00000 49 -19.7835 2.00000 50 -19.7677 2.00000 51 -19.7546 2.00000 52 -19.7249 2.00000 53 -19.7110 2.00000 54 -19.7056 2.00000 55 -19.6869 2.00000 56 -19.6741 2.00000 57 -19.6654 2.00000 58 -19.6585 2.00000 59 -19.6494 2.00000 60 -19.6419 2.00000 61 -19.6384 2.00000 62 -19.6311 2.00000 63 -19.6264 2.00000 64 -19.6120 2.00000 65 -19.5973 2.00000 66 -19.5715 2.00000 67 -19.5611 2.00000 68 -19.5501 2.00000 69 -19.5469 2.00000 70 -19.4020 2.00000 71 -11.3041 2.00000 72 -11.2117 2.00000 73 -11.0050 2.00000 74 -10.9023 2.00000 75 -10.8539 2.00000 76 -10.6995 2.00000 77 -10.5236 2.00000 78 -10.4984 2.00000 79 -10.4529 2.00000 80 -10.4190 2.00000 81 -10.3771 2.00000 82 -10.3367 2.00000 83 -10.3285 2.00000 84 -10.1750 2.00000 85 -9.8468 2.00000 86 -9.8072 2.00000 87 -9.7889 2.00000 88 -9.6667 2.00000 89 -9.3424 2.00000 90 -9.1592 2.00000 91 -9.1294 2.00000 92 -9.0636 2.00000 93 -9.0579 2.00000 94 -9.0351 2.00000 95 -9.0019 2.00000 96 -8.9224 2.00000 97 -8.8861 2.00000 98 -8.7904 2.00000 99 -8.7305 2.00000 100 -8.6874 2.00000 101 -8.6207 2.00000 102 -8.5226 2.00000 103 -8.3694 2.00000 104 -8.3377 2.00000 105 -8.2725 2.00000 106 -8.2058 2.00000 107 -8.1441 2.00000 108 -8.0776 2.00000 109 -8.0418 2.00000 110 -8.0143 2.00000 111 -8.0132 2.00000 112 -8.0021 2.00000 113 -7.9339 2.00000 114 -7.8656 2.00000 115 -7.8394 2.00000 116 -7.8191 2.00000 117 -7.8117 2.00000 118 -7.7711 2.00000 119 -7.7438 2.00000 120 -7.7028 2.00000 121 -7.6707 2.00000 122 -7.6092 2.00000 123 -7.6006 2.00000 124 -7.5713 2.00000 125 -7.5573 2.00000 126 -7.5421 2.00000 127 -7.5085 2.00000 128 -7.5017 2.00000 129 -7.4745 2.00000 130 -7.4448 2.00000 131 -7.4086 2.00000 132 -7.3988 2.00000 133 -7.3683 2.00000 134 -7.3433 2.00000 135 -7.3378 2.00000 136 -7.2821 2.00000 137 -7.2492 2.00000 138 -7.2353 2.00000 139 -6.9370 2.00000 140 -6.8818 2.00000 141 -6.7100 2.00000 142 -6.4056 2.00000 143 -5.9645 2.00000 144 -5.8622 2.00000 145 -5.7124 2.00000 146 -5.6933 2.00000 147 -5.6859 2.00000 148 -5.5783 2.00000 149 -5.5460 2.00000 150 -5.4595 2.00000 151 -5.4455 2.00000 152 -5.4115 2.00000 153 -5.3855 2.00000 154 -5.3579 2.00000 155 -5.3135 2.00000 156 -5.2766 2.00000 157 -5.2257 2.00000 158 -5.2156 2.00000 159 -5.1983 2.00000 160 -5.1810 2.00000 161 -5.1644 2.00000 162 -5.1312 2.00000 163 -5.1218 2.00000 164 -5.0857 2.00000 165 -5.0679 2.00000 166 -5.0604 2.00000 167 -5.0417 2.00000 168 -5.0157 2.00000 169 -4.9735 2.00000 170 -4.9633 2.00000 171 -4.9457 2.00000 172 -4.9294 2.00000 173 -4.9195 2.00000 174 -4.8955 2.00000 175 -4.8781 2.00000 176 -4.8499 2.00000 177 -4.8293 2.00000 178 -4.7603 2.00000 179 -4.7420 2.00000 180 -4.7199 2.00000 181 -4.6966 2.00000 182 -4.6642 2.00000 183 -4.6249 2.00000 184 -4.6032 2.00000 185 -4.5884 2.00000 186 -4.5599 2.00000 187 -4.5508 2.00000 188 -4.5266 2.00000 189 -4.5084 2.00000 190 -4.4685 2.00000 191 -4.4626 2.00000 192 -4.4409 2.00000 193 -4.4232 2.00000 194 -4.4070 2.00000 195 -4.3873 2.00000 196 -4.3647 2.00000 197 -4.3248 2.00000 198 -4.2795 2.00000 199 -4.2766 2.00000 200 -4.2623 2.00000 201 -4.2474 2.00000 202 -4.2065 2.00000 203 -4.1737 2.00000 204 -4.1297 2.00000 205 -4.1120 2.00000 206 -4.0917 2.00000 207 -4.0866 2.00000 208 -4.0439 2.00000 209 -4.0385 2.00000 210 -4.0114 2.00000 211 -3.9950 2.00000 212 -3.9692 2.00000 213 -3.9597 2.00000 214 -3.9506 2.00000 215 -3.9315 2.00000 216 -3.9067 2.00000 217 -3.8819 2.00000 218 -3.8434 2.00000 219 -3.8026 2.00000 220 -3.7920 2.00000 221 -3.7772 2.00000 222 -3.7626 2.00000 223 -3.7374 2.00000 224 -3.7161 2.00000 225 -3.7018 2.00000 226 -3.6893 2.00000 227 -3.6642 2.00000 228 -3.6241 2.00000 229 -3.6129 2.00000 230 -3.5971 2.00000 231 -3.5836 2.00000 232 -3.5670 2.00000 233 -3.5512 2.00000 234 -3.5022 2.00000 235 -3.4884 2.00000 236 -3.4525 2.00000 237 -3.4383 2.00000 238 -3.4175 2.00000 239 -3.3946 2.00000 240 -3.3792 2.00000 241 -3.3305 2.00000 242 -3.2811 2.00000 243 -3.2508 2.00000 244 -3.2459 2.00000 245 -3.2260 2.00000 246 -3.2061 2.00000 247 -3.1702 2.00000 248 -3.1636 2.00000 249 -3.1532 2.00000 250 -3.1366 2.00000 251 -3.1042 2.00000 252 -3.0720 2.00000 253 -3.0615 2.00000 254 -3.0463 2.00000 255 -3.0176 2.00001 256 -3.0020 2.00001 257 -2.9701 2.00003 258 -2.9674 2.00003 259 -2.9463 2.00006 260 -2.9250 2.00011 261 -2.9205 2.00013 262 -2.8955 2.00025 263 -2.8697 2.00051 264 -2.8363 2.00116 265 -2.8155 2.00190 266 -2.7929 2.00313 267 -2.7667 2.00540 268 -2.7228 2.01221 269 -2.7122 2.01462 270 -2.6927 2.01992 271 -2.6077 2.05483 272 -2.5956 2.06007 273 -2.5848 2.06423 274 -2.5533 2.07089 275 -2.5274 2.06563 276 -2.4929 2.03286 277 -2.4906 2.02932 278 -2.4509 1.93410 279 -2.4477 1.92330 280 -2.4149 1.78364 281 2.9552 -0.00000 282 3.5259 0.00000 283 3.6131 0.00000 284 3.7857 0.00000 285 4.0505 0.00000 286 4.2193 0.00000 287 4.4629 0.00000 288 4.6560 0.00000 289 4.7108 0.00000 290 4.7298 0.00000 291 4.7987 0.00000 292 4.8796 0.00000 293 5.0514 0.00000 294 5.1340 0.00000 295 5.1981 0.00000 296 5.3272 0.00000 297 5.4680 0.00000 298 5.5846 0.00000 299 5.6396 0.00000 300 5.6505 0.00000 301 5.7709 0.00000 302 5.7934 0.00000 303 5.8288 0.00000 304 5.8945 0.00000 305 5.9537 0.00000 306 5.9878 0.00000 307 6.0343 0.00000 308 6.1096 0.00000 309 6.1653 0.00000 310 6.2160 0.00000 311 6.2215 0.00000 312 6.2512 0.00000 313 6.2889 0.00000 314 6.3509 0.00000 315 6.4236 0.00000 316 6.4629 0.00000 317 6.4863 0.00000 318 6.5407 0.00000 319 6.5886 0.00000 320 6.6151 0.00000 321 6.6530 0.00000 322 6.6828 0.00000 323 6.7128 0.00000 324 6.7380 0.00000 325 6.7754 0.00000 326 6.8268 0.00000 327 6.8361 0.00000 328 6.8575 0.00000 329 6.8679 0.00000 330 6.9073 0.00000 331 6.9227 0.00000 332 6.9489 0.00000 333 6.9709 0.00000 334 6.9857 0.00000 335 7.0193 0.00000 336 7.0312 0.00000 337 7.0645 0.00000 338 7.1101 0.00000 339 7.1229 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1855 2.00000 2 -21.6675 2.00000 3 -21.5844 2.00000 4 -21.5434 2.00000 5 -21.4940 2.00000 6 -21.4551 2.00000 7 -21.4341 2.00000 8 -21.3083 2.00000 9 -21.2486 2.00000 10 -21.2298 2.00000 11 -21.2207 2.00000 12 -21.2130 2.00000 13 -21.1901 2.00000 14 -21.1295 2.00000 15 -21.1260 2.00000 16 -21.1100 2.00000 17 -21.1081 2.00000 18 -20.9144 2.00000 19 -20.8378 2.00000 20 -20.7990 2.00000 21 -20.7617 2.00000 22 -20.6928 2.00000 23 -20.6442 2.00000 24 -20.5562 2.00000 25 -20.5183 2.00000 26 -20.4896 2.00000 27 -20.4588 2.00000 28 -20.4245 2.00000 29 -20.4030 2.00000 30 -20.3867 2.00000 31 -20.2988 2.00000 32 -20.2308 2.00000 33 -20.1991 2.00000 34 -20.1974 2.00000 35 -20.1945 2.00000 36 -20.1766 2.00000 37 -20.0904 2.00000 38 -20.0369 2.00000 39 -20.0269 2.00000 40 -19.9990 2.00000 41 -19.9641 2.00000 42 -19.9288 2.00000 43 -19.9158 2.00000 44 -19.8904 2.00000 45 -19.8625 2.00000 46 -19.8467 2.00000 47 -19.8116 2.00000 48 -19.7974 2.00000 49 -19.7680 2.00000 50 -19.7486 2.00000 51 -19.7358 2.00000 52 -19.7228 2.00000 53 -19.7133 2.00000 54 -19.7032 2.00000 55 -19.6791 2.00000 56 -19.6715 2.00000 57 -19.6665 2.00000 58 -19.6603 2.00000 59 -19.6592 2.00000 60 -19.6470 2.00000 61 -19.6221 2.00000 62 -19.6148 2.00000 63 -19.6093 2.00000 64 -19.6061 2.00000 65 -19.6052 2.00000 66 -19.6013 2.00000 67 -19.5955 2.00000 68 -19.5930 2.00000 69 -19.5672 2.00000 70 -19.3989 2.00000 71 -11.3333 2.00000 72 -11.2632 2.00000 73 -11.0418 2.00000 74 -10.9151 2.00000 75 -10.7235 2.00000 76 -10.6409 2.00000 77 -10.5452 2.00000 78 -10.4592 2.00000 79 -10.4256 2.00000 80 -10.3746 2.00000 81 -10.3604 2.00000 82 -10.3550 2.00000 83 -10.3241 2.00000 84 -10.2759 2.00000 85 -9.9137 2.00000 86 -9.8963 2.00000 87 -9.6873 2.00000 88 -9.6784 2.00000 89 -9.2799 2.00000 90 -9.1290 2.00000 91 -9.1282 2.00000 92 -9.0813 2.00000 93 -9.0547 2.00000 94 -9.0395 2.00000 95 -8.9817 2.00000 96 -8.9701 2.00000 97 -8.9032 2.00000 98 -8.7281 2.00000 99 -8.6742 2.00000 100 -8.4988 2.00000 101 -8.4911 2.00000 102 -8.4464 2.00000 103 -8.4158 2.00000 104 -8.3885 2.00000 105 -8.3573 2.00000 106 -8.2736 2.00000 107 -8.2682 2.00000 108 -8.2375 2.00000 109 -8.1982 2.00000 110 -8.0937 2.00000 111 -7.9930 2.00000 112 -7.9557 2.00000 113 -7.9369 2.00000 114 -7.8748 2.00000 115 -7.8485 2.00000 116 -7.8183 2.00000 117 -7.7876 2.00000 118 -7.7791 2.00000 119 -7.7208 2.00000 120 -7.6714 2.00000 121 -7.6502 2.00000 122 -7.6272 2.00000 123 -7.5940 2.00000 124 -7.5676 2.00000 125 -7.5602 2.00000 126 -7.5462 2.00000 127 -7.5315 2.00000 128 -7.5139 2.00000 129 -7.4692 2.00000 130 -7.4618 2.00000 131 -7.4269 2.00000 132 -7.4083 2.00000 133 -7.3962 2.00000 134 -7.3312 2.00000 135 -7.2918 2.00000 136 -7.2801 2.00000 137 -7.2498 2.00000 138 -7.1930 2.00000 139 -6.9488 2.00000 140 -6.8971 2.00000 141 -6.7301 2.00000 142 -6.3553 2.00000 143 -5.9975 2.00000 144 -5.8359 2.00000 145 -5.6777 2.00000 146 -5.6179 2.00000 147 -5.5159 2.00000 148 -5.4960 2.00000 149 -5.4898 2.00000 150 -5.4600 2.00000 151 -5.4202 2.00000 152 -5.4067 2.00000 153 -5.3834 2.00000 154 -5.3774 2.00000 155 -5.3533 2.00000 156 -5.3222 2.00000 157 -5.3193 2.00000 158 -5.2897 2.00000 159 -5.2222 2.00000 160 -5.2098 2.00000 161 -5.1923 2.00000 162 -5.1495 2.00000 163 -5.1280 2.00000 164 -5.0789 2.00000 165 -5.0427 2.00000 166 -5.0349 2.00000 167 -5.0172 2.00000 168 -5.0028 2.00000 169 -4.9555 2.00000 170 -4.9482 2.00000 171 -4.9336 2.00000 172 -4.9097 2.00000 173 -4.8979 2.00000 174 -4.8887 2.00000 175 -4.8496 2.00000 176 -4.8027 2.00000 177 -4.7770 2.00000 178 -4.7470 2.00000 179 -4.7400 2.00000 180 -4.7109 2.00000 181 -4.6912 2.00000 182 -4.6766 2.00000 183 -4.6488 2.00000 184 -4.6427 2.00000 185 -4.6070 2.00000 186 -4.5995 2.00000 187 -4.5875 2.00000 188 -4.5630 2.00000 189 -4.5465 2.00000 190 -4.5196 2.00000 191 -4.4917 2.00000 192 -4.4637 2.00000 193 -4.4358 2.00000 194 -4.4124 2.00000 195 -4.4017 2.00000 196 -4.3704 2.00000 197 -4.3371 2.00000 198 -4.3204 2.00000 199 -4.2891 2.00000 200 -4.2522 2.00000 201 -4.2148 2.00000 202 -4.1841 2.00000 203 -4.1457 2.00000 204 -4.1326 2.00000 205 -4.1005 2.00000 206 -4.0876 2.00000 207 -4.0722 2.00000 208 -4.0542 2.00000 209 -4.0435 2.00000 210 -4.0195 2.00000 211 -4.0042 2.00000 212 -3.9694 2.00000 213 -3.9422 2.00000 214 -3.9246 2.00000 215 -3.9180 2.00000 216 -3.9029 2.00000 217 -3.8589 2.00000 218 -3.8471 2.00000 219 -3.8303 2.00000 220 -3.7979 2.00000 221 -3.7781 2.00000 222 -3.7545 2.00000 223 -3.7456 2.00000 224 -3.7377 2.00000 225 -3.6847 2.00000 226 -3.6692 2.00000 227 -3.6645 2.00000 228 -3.6376 2.00000 229 -3.6024 2.00000 230 -3.5737 2.00000 231 -3.5454 2.00000 232 -3.5404 2.00000 233 -3.5203 2.00000 234 -3.4952 2.00000 235 -3.4490 2.00000 236 -3.4417 2.00000 237 -3.4308 2.00000 238 -3.4177 2.00000 239 -3.3530 2.00000 240 -3.3440 2.00000 241 -3.3208 2.00000 242 -3.2733 2.00000 243 -3.2557 2.00000 244 -3.2403 2.00000 245 -3.2094 2.00000 246 -3.2054 2.00000 247 -3.1911 2.00000 248 -3.1886 2.00000 249 -3.1520 2.00000 250 -3.1360 2.00000 251 -3.1329 2.00000 252 -3.1087 2.00000 253 -3.0813 2.00000 254 -3.0665 2.00000 255 -3.0497 2.00000 256 -3.0430 2.00000 257 -3.0117 2.00001 258 -2.9841 2.00002 259 -2.9645 2.00003 260 -2.9528 2.00005 261 -2.9053 2.00019 262 -2.8849 2.00034 263 -2.8663 2.00055 264 -2.8536 2.00076 265 -2.8212 2.00166 266 -2.7998 2.00270 267 -2.7740 2.00466 268 -2.7401 2.00898 269 -2.7199 2.01283 270 -2.6821 2.02329 271 -2.6083 2.05456 272 -2.6004 2.05804 273 -2.5990 2.05865 274 -2.5455 2.07062 275 -2.5125 2.05578 276 -2.4940 2.03447 277 -2.4537 1.94305 278 -2.4430 1.90666 279 -2.4301 1.85492 280 -2.4202 1.81008 281 3.1803 0.00000 282 3.3612 0.00000 283 3.5894 0.00000 284 3.6057 0.00000 285 4.0926 0.00000 286 4.2276 0.00000 287 4.3993 0.00000 288 4.6231 0.00000 289 4.6703 0.00000 290 4.7115 0.00000 291 4.8653 0.00000 292 4.9385 0.00000 293 5.1100 0.00000 294 5.1490 0.00000 295 5.2969 0.00000 296 5.3420 0.00000 297 5.4947 0.00000 298 5.5755 0.00000 299 5.6366 0.00000 300 5.6778 0.00000 301 5.7297 0.00000 302 5.7431 0.00000 303 5.7951 0.00000 304 5.8468 0.00000 305 5.9077 0.00000 306 5.9566 0.00000 307 6.0181 0.00000 308 6.0757 0.00000 309 6.1397 0.00000 310 6.1832 0.00000 311 6.2422 0.00000 312 6.2762 0.00000 313 6.3161 0.00000 314 6.4151 0.00000 315 6.4521 0.00000 316 6.4835 0.00000 317 6.5046 0.00000 318 6.5136 0.00000 319 6.5495 0.00000 320 6.5704 0.00000 321 6.6315 0.00000 322 6.6809 0.00000 323 6.6895 0.00000 324 6.7296 0.00000 325 6.7474 0.00000 326 6.7811 0.00000 327 6.8463 0.00000 328 6.8720 0.00000 329 6.8966 0.00000 330 6.9172 0.00000 331 6.9468 0.00000 332 6.9802 0.00000 333 7.0098 0.00000 334 7.0187 0.00000 335 7.0619 0.00000 336 7.0955 0.00000 337 7.1191 0.00000 338 7.1323 0.00000 339 7.1589 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1672 2.00000 2 -21.6915 2.00000 3 -21.5415 2.00000 4 -21.5195 2.00000 5 -21.4673 2.00000 6 -21.4265 2.00000 7 -21.4090 2.00000 8 -21.3857 2.00000 9 -21.3714 2.00000 10 -21.3389 2.00000 11 -21.2852 2.00000 12 -21.2292 2.00000 13 -21.1645 2.00000 14 -21.1015 2.00000 15 -21.0845 2.00000 16 -21.0510 2.00000 17 -20.9665 2.00000 18 -20.9283 2.00000 19 -20.8959 2.00000 20 -20.7988 2.00000 21 -20.7669 2.00000 22 -20.7554 2.00000 23 -20.6630 2.00000 24 -20.5752 2.00000 25 -20.5431 2.00000 26 -20.5162 2.00000 27 -20.4373 2.00000 28 -20.4019 2.00000 29 -20.3395 2.00000 30 -20.3043 2.00000 31 -20.2707 2.00000 32 -20.2243 2.00000 33 -20.2177 2.00000 34 -20.1661 2.00000 35 -20.1422 2.00000 36 -20.0909 2.00000 37 -20.0399 2.00000 38 -20.0184 2.00000 39 -20.0090 2.00000 40 -20.0029 2.00000 41 -19.9947 2.00000 42 -19.9753 2.00000 43 -19.9438 2.00000 44 -19.9276 2.00000 45 -19.8771 2.00000 46 -19.8400 2.00000 47 -19.8318 2.00000 48 -19.7948 2.00000 49 -19.7818 2.00000 50 -19.7669 2.00000 51 -19.7553 2.00000 52 -19.7192 2.00000 53 -19.7109 2.00000 54 -19.7064 2.00000 55 -19.6835 2.00000 56 -19.6738 2.00000 57 -19.6725 2.00000 58 -19.6693 2.00000 59 -19.6505 2.00000 60 -19.6475 2.00000 61 -19.6414 2.00000 62 -19.6290 2.00000 63 -19.6224 2.00000 64 -19.6129 2.00000 65 -19.6015 2.00000 66 -19.5974 2.00000 67 -19.5962 2.00000 68 -19.5923 2.00000 69 -19.5840 2.00000 70 -19.3946 2.00000 71 -11.1690 2.00000 72 -11.0206 2.00000 73 -10.9617 2.00000 74 -10.9309 2.00000 75 -10.9077 2.00000 76 -10.7357 2.00000 77 -10.6916 2.00000 78 -10.6441 2.00000 79 -10.5909 2.00000 80 -10.5528 2.00000 81 -10.3520 2.00000 82 -10.2344 2.00000 83 -10.1963 2.00000 84 -10.1606 2.00000 85 -9.8174 2.00000 86 -9.7924 2.00000 87 -9.7355 2.00000 88 -9.5840 2.00000 89 -9.3675 2.00000 90 -9.2880 2.00000 91 -9.2591 2.00000 92 -9.1281 2.00000 93 -9.0280 2.00000 94 -8.9539 2.00000 95 -8.9226 2.00000 96 -8.8447 2.00000 97 -8.7564 2.00000 98 -8.6537 2.00000 99 -8.6235 2.00000 100 -8.6124 2.00000 101 -8.5641 2.00000 102 -8.4715 2.00000 103 -8.4434 2.00000 104 -8.4163 2.00000 105 -8.3491 2.00000 106 -8.3267 2.00000 107 -8.2937 2.00000 108 -8.2618 2.00000 109 -8.2293 2.00000 110 -8.0957 2.00000 111 -8.0194 2.00000 112 -7.9547 2.00000 113 -7.9029 2.00000 114 -7.8979 2.00000 115 -7.7659 2.00000 116 -7.7556 2.00000 117 -7.7483 2.00000 118 -7.7236 2.00000 119 -7.7143 2.00000 120 -7.6784 2.00000 121 -7.6641 2.00000 122 -7.6353 2.00000 123 -7.6175 2.00000 124 -7.5933 2.00000 125 -7.5529 2.00000 126 -7.5308 2.00000 127 -7.5105 2.00000 128 -7.4957 2.00000 129 -7.4942 2.00000 130 -7.4645 2.00000 131 -7.4534 2.00000 132 -7.4139 2.00000 133 -7.3917 2.00000 134 -7.3587 2.00000 135 -7.3150 2.00000 136 -7.3010 2.00000 137 -7.2739 2.00000 138 -7.2278 2.00000 139 -6.9130 2.00000 140 -6.8795 2.00000 141 -6.7270 2.00000 142 -6.4071 2.00000 143 -5.9301 2.00000 144 -5.8553 2.00000 145 -5.6540 2.00000 146 -5.6287 2.00000 147 -5.5578 2.00000 148 -5.5495 2.00000 149 -5.5342 2.00000 150 -5.4607 2.00000 151 -5.4371 2.00000 152 -5.3770 2.00000 153 -5.3739 2.00000 154 -5.3341 2.00000 155 -5.3099 2.00000 156 -5.2878 2.00000 157 -5.2693 2.00000 158 -5.2381 2.00000 159 -5.2148 2.00000 160 -5.1916 2.00000 161 -5.1702 2.00000 162 -5.1460 2.00000 163 -5.1204 2.00000 164 -5.0984 2.00000 165 -5.0813 2.00000 166 -5.0597 2.00000 167 -5.0462 2.00000 168 -5.0025 2.00000 169 -4.9976 2.00000 170 -4.9718 2.00000 171 -4.9619 2.00000 172 -4.9154 2.00000 173 -4.8940 2.00000 174 -4.8642 2.00000 175 -4.8308 2.00000 176 -4.8164 2.00000 177 -4.7627 2.00000 178 -4.7564 2.00000 179 -4.7469 2.00000 180 -4.7138 2.00000 181 -4.6842 2.00000 182 -4.6764 2.00000 183 -4.6715 2.00000 184 -4.6505 2.00000 185 -4.6310 2.00000 186 -4.6157 2.00000 187 -4.5935 2.00000 188 -4.5772 2.00000 189 -4.5415 2.00000 190 -4.5030 2.00000 191 -4.5015 2.00000 192 -4.4610 2.00000 193 -4.4283 2.00000 194 -4.4100 2.00000 195 -4.3816 2.00000 196 -4.3257 2.00000 197 -4.3071 2.00000 198 -4.2744 2.00000 199 -4.2562 2.00000 200 -4.1957 2.00000 201 -4.1838 2.00000 202 -4.1641 2.00000 203 -4.1307 2.00000 204 -4.1211 2.00000 205 -4.1110 2.00000 206 -4.0873 2.00000 207 -4.0717 2.00000 208 -4.0479 2.00000 209 -4.0452 2.00000 210 -4.0095 2.00000 211 -3.9970 2.00000 212 -3.9807 2.00000 213 -3.9384 2.00000 214 -3.9182 2.00000 215 -3.8889 2.00000 216 -3.8736 2.00000 217 -3.8680 2.00000 218 -3.8545 2.00000 219 -3.8118 2.00000 220 -3.8049 2.00000 221 -3.7764 2.00000 222 -3.7618 2.00000 223 -3.7432 2.00000 224 -3.7357 2.00000 225 -3.7315 2.00000 226 -3.6897 2.00000 227 -3.6831 2.00000 228 -3.6683 2.00000 229 -3.6523 2.00000 230 -3.6392 2.00000 231 -3.6155 2.00000 232 -3.5768 2.00000 233 -3.5507 2.00000 234 -3.5199 2.00000 235 -3.4701 2.00000 236 -3.4604 2.00000 237 -3.4353 2.00000 238 -3.4199 2.00000 239 -3.3740 2.00000 240 -3.3541 2.00000 241 -3.3313 2.00000 242 -3.3017 2.00000 243 -3.2765 2.00000 244 -3.2677 2.00000 245 -3.2560 2.00000 246 -3.1854 2.00000 247 -3.1635 2.00000 248 -3.1538 2.00000 249 -3.1314 2.00000 250 -3.1220 2.00000 251 -3.0889 2.00000 252 -3.0566 2.00000 253 -3.0419 2.00000 254 -3.0192 2.00001 255 -2.9943 2.00001 256 -2.9903 2.00001 257 -2.9748 2.00002 258 -2.9575 2.00004 259 -2.9371 2.00008 260 -2.9347 2.00008 261 -2.9033 2.00021 262 -2.8939 2.00027 263 -2.8692 2.00051 264 -2.8595 2.00066 265 -2.8240 2.00156 266 -2.8168 2.00184 267 -2.7845 2.00375 268 -2.7400 2.00900 269 -2.7193 2.01297 270 -2.6965 2.01879 271 -2.6231 2.04779 272 -2.5835 2.06468 273 -2.5747 2.06743 274 -2.5442 2.07047 275 -2.5322 2.06761 276 -2.5216 2.06247 277 -2.4965 2.03804 278 -2.4879 2.02487 279 -2.4606 1.96383 280 -2.4382 1.88846 281 3.3815 0.00000 282 3.6056 0.00000 283 3.9062 0.00000 284 3.9844 0.00000 285 4.0149 0.00000 286 4.0473 0.00000 287 4.1531 0.00000 288 4.2542 0.00000 289 4.5168 0.00000 290 4.6035 0.00000 291 4.7233 0.00000 292 4.7662 0.00000 293 4.9174 0.00000 294 5.0362 0.00000 295 5.2226 0.00000 296 5.2825 0.00000 297 5.3341 0.00000 298 5.4123 0.00000 299 5.4548 0.00000 300 5.5558 0.00000 301 5.6386 0.00000 302 5.7067 0.00000 303 5.8826 0.00000 304 5.9876 0.00000 305 6.0612 0.00000 306 6.1400 0.00000 307 6.1798 0.00000 308 6.2239 0.00000 309 6.2813 0.00000 310 6.3266 0.00000 311 6.3595 0.00000 312 6.4241 0.00000 313 6.4485 0.00000 314 6.4814 0.00000 315 6.5062 0.00000 316 6.5553 0.00000 317 6.5780 0.00000 318 6.6202 0.00000 319 6.6639 0.00000 320 6.6669 0.00000 321 6.6933 0.00000 322 6.7577 0.00000 323 6.7764 0.00000 324 6.8144 0.00000 325 6.8437 0.00000 326 6.8700 0.00000 327 6.8824 0.00000 328 6.9048 0.00000 329 6.9319 0.00000 330 6.9502 0.00000 331 6.9692 0.00000 332 6.9981 0.00000 333 7.0044 0.00000 334 7.0301 0.00000 335 7.0409 0.00000 336 7.0712 0.00000 337 7.1139 0.00000 338 7.1279 0.00000 339 7.1631 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.185 26.772 -0.001 -0.000 -0.001 -0.003 -0.000 -0.002 26.772 37.363 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 -0.001 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000 -0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000 -0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981 -0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000 -0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001 -0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894 total augmentation occupancy for first ion, spin component: 1 13.354 -7.076 0.205 0.024 0.074 -0.083 -0.011 -0.032 -7.076 3.880 -0.123 -0.016 -0.042 0.048 0.007 0.019 0.205 -0.123 5.980 0.058 -0.115 -1.969 -0.015 0.044 0.024 -0.016 0.058 6.437 0.020 -0.015 -2.146 -0.009 0.074 -0.042 -0.115 0.020 5.970 0.044 -0.009 -1.962 -0.083 0.048 -1.969 -0.015 0.044 0.668 0.005 -0.017 -0.011 0.007 -0.015 -2.146 -0.009 0.005 0.735 0.003 -0.032 0.019 0.044 -0.009 -1.962 -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 57519.26456 57550.94528-68979.21531 20.12067 296.28208 -183.17866 Hartree 67635.73699 67308.23561-56843.64709 34.18342 287.42628 -69.93199 E(xc) -2611.22282 -2609.34512 -2610.89179 0.85076 -0.11481 -0.42157 Local ************************117933.87035 -29.71429 -585.67364 211.25398 n-local -802.90305 -794.88868 -778.79742 -8.86269 -0.88231 -3.31541 augment 337.14336 331.10541 328.69362 -0.44768 0.27025 2.95257 Kinetic 10561.62112 10464.79731 10424.89242 -9.20158 2.84373 44.50483 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4374434 -25.2416306 -41.4980233 6.9286106 0.1515874 1.8637402 in kB -11.1186895 -18.1800733 -29.8886042 4.9902738 0.1091795 1.3423433 external PRESSURE = -19.7291224 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 ----------------------------------------------------------------------------------------------- 0.466E+01 0.106E+02 0.737E+02 -.427E+01 -.993E+01 -.737E+02 -.428E+00 -.669E+00 -.171E-01 0.338E-03 0.253E-03 0.509E-03 0.220E+01 0.770E+01 0.232E+03 -.233E+01 -.748E+01 -.231E+03 0.710E-01 -.275E+00 -.380E+00 0.109E-03 0.230E-04 0.577E-03 0.387E+02 0.553E+02 -.457E+03 -.386E+02 -.565E+02 0.457E+03 -.195E+00 0.132E+01 -.141E+00 0.286E-04 0.358E-03 -.712E-03 0.215E+01 -.921E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.329E+00 -.269E+01 0.137E+01 0.291E-03 -.277E-03 0.610E-03 0.176E+02 -.140E+01 -.744E+02 -.149E+02 0.217E+01 0.750E+02 -.288E+01 -.474E+00 -.127E+01 0.372E-03 -.206E-04 0.411E-03 0.816E+01 0.271E+00 0.376E+03 -.794E+01 -.103E+00 -.376E+03 -.198E+00 -.158E+00 0.187E+00 -.249E-04 -.864E-04 0.764E-03 -.128E+02 0.786E+01 -.217E+03 0.682E+01 -.501E+01 0.218E+03 0.604E+01 -.280E+01 -.139E+01 -.340E-03 -.212E-03 -.416E-03 0.231E+00 0.328E+00 0.752E+02 -.234E+00 -.411E+00 -.751E+02 -.389E-01 -.696E-01 0.851E-01 0.207E-03 -.203E-03 0.468E-03 -.364E+00 0.576E+01 0.228E+03 0.347E+00 -.537E+01 -.228E+03 0.514E-01 -.365E+00 -.291E+00 0.655E-04 -.556E-04 0.659E-03 0.219E+02 -.552E+02 -.448E+03 -.226E+02 0.558E+02 0.449E+03 0.798E+00 -.538E+00 -.102E+01 -.225E-03 -.359E-03 -.902E-03 0.298E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.238E+00 -.259E+01 0.153E+01 0.951E-04 0.303E-03 0.207E-03 0.125E+02 0.397E+01 -.100E+03 -.119E+02 -.405E+01 0.995E+02 -.484E+00 0.644E-01 0.338E+00 0.956E-04 0.594E-04 0.464E-04 0.662E+01 -.219E+01 0.374E+03 -.654E+01 0.217E+01 -.374E+03 -.905E-01 -.258E-01 0.254E+00 -.345E-04 0.145E-03 0.673E-03 0.468E+00 0.108E+02 -.275E+03 0.453E+00 -.113E+02 0.275E+03 -.996E+00 0.347E+00 -.358E+00 0.148E-03 0.241E-03 -.298E-03 -.381E+01 -.186E+01 0.806E+02 0.393E+01 0.136E+01 -.811E+02 -.539E-01 0.413E+00 0.241E+00 -.326E-03 0.857E-04 0.482E-03 -.635E+01 0.635E+01 0.227E+03 0.635E+01 -.602E+01 -.227E+03 0.703E-01 -.325E+00 0.168E+00 -.700E-04 0.287E-04 0.714E-03 -.436E+02 0.907E+02 -.485E+03 0.407E+02 -.868E+02 0.483E+03 0.289E+01 -.390E+01 0.226E+01 0.456E-05 -.276E-05 -.555E-03 -.576E+01 -.439E+01 0.511E+03 0.532E+01 0.721E+01 -.513E+03 0.452E+00 -.279E+01 0.152E+01 -.157E-03 -.274E-03 0.873E-03 0.139E+01 -.159E+02 -.668E+02 -.187E+01 0.172E+02 0.663E+02 0.288E+00 -.373E+00 0.188E+00 -.289E-03 -.211E-03 0.672E-04 -.122E+01 0.624E+00 0.381E+03 0.127E+01 -.682E+00 -.381E+03 -.126E-01 0.548E-01 -.448E+00 0.839E-05 -.217E-04 0.547E-03 -.692E+01 -.211E+02 -.225E+03 0.963E+01 0.212E+02 0.224E+03 -.273E+01 -.304E-01 0.133E+01 0.966E-04 -.120E-03 -.502E-03 -.314E+01 -.830E+01 0.746E+02 0.297E+01 0.734E+01 -.743E+02 0.118E+00 0.883E+00 -.235E+00 -.301E-03 -.164E-04 0.422E-03 0.321E-01 0.454E+01 0.233E+03 0.242E+00 -.432E+01 -.233E+03 -.287E+00 -.181E+00 0.182E+00 0.105E-03 -.606E-04 0.839E-03 -.190E+02 -.786E+02 -.460E+03 0.161E+02 0.801E+02 0.465E+03 0.290E+01 -.145E+01 -.499E+01 0.161E-03 0.271E-03 -.870E-03 -.651E+01 -.670E+01 0.512E+03 0.593E+01 0.949E+01 -.514E+03 0.587E+00 -.278E+01 0.153E+01 -.149E-03 0.159E-03 0.705E-03 -.460E+01 0.261E+01 -.104E+03 0.360E+01 -.411E+01 0.102E+03 0.139E+01 0.829E+00 0.244E+01 -.140E-03 0.147E-03 -.582E-05 -.261E+01 -.647E+01 0.386E+03 0.241E+01 0.607E+01 -.385E+03 0.212E+00 0.385E+00 -.208E+00 0.744E-04 0.223E-03 0.350E-03 -.279E+02 0.217E+02 -.280E+03 0.244E+02 -.214E+02 0.279E+03 0.352E+01 -.265E+00 0.875E+00 -.112E-03 0.161E-03 -.335E-03 -.297E+02 0.248E+02 -.543E+03 0.337E+02 -.245E+02 0.541E+03 -.393E+01 -.216E+00 0.282E+01 0.397E-03 -.377E-03 -.751E-03 0.150E+01 0.625E+02 -.567E+03 -.367E+01 -.617E+02 0.564E+03 0.215E+01 -.709E+00 0.320E+01 -.300E-03 -.305E-03 -.892E-03 0.350E+02 -.236E+02 -.552E+03 -.302E+02 0.230E+02 0.556E+03 -.463E+01 0.604E+00 -.339E+01 -.679E-03 -.957E-04 -.115E-02 0.761E+02 -.478E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.129E-03 0.300E-04 -.744E-04 0.529E+02 -.264E+02 -.114E+03 -.632E+02 0.385E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 0.236E-03 0.321E-03 0.360E-03 0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.710E+01 -.457E+03 0.240E+02 0.177E+01 -.456E+00 0.458E-03 -.936E-04 0.923E-03 0.753E+02 0.979E+02 -.344E+03 -.826E+02 -.109E+03 0.325E+03 0.731E+01 0.108E+02 0.189E+02 -.716E-04 0.414E-03 -.400E-03 -.383E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 0.195E-03 -.470E-03 0.469E-03 -.625E+02 -.286E+02 0.704E+02 0.809E+02 0.381E+02 -.794E+02 -.184E+02 -.957E+01 0.892E+01 0.507E-03 0.232E-03 0.705E-03 -.858E+02 0.660E+01 0.448E+03 0.107E+03 -.918E+01 -.448E+03 -.212E+02 0.246E+01 -.270E+00 -.251E-03 -.115E-03 0.114E-02 0.734E+01 -.247E+02 -.634E+03 0.251E+01 0.121E+02 0.653E+03 -.985E+01 0.126E+02 -.184E+02 -.309E-03 -.819E-03 -.126E-02 0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.414E+01 -.401E-03 -.197E-03 0.135E-02 0.595E+02 -.521E+01 -.955E+02 -.735E+02 0.214E+01 0.796E+02 0.135E+02 0.238E+01 0.172E+02 -.414E-03 -.284E-03 -.900E-04 0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.466E+01 0.395E-03 -.214E-03 0.108E-02 0.465E+02 -.750E+02 -.323E+03 -.520E+02 0.907E+02 0.340E+03 0.546E+01 -.157E+02 -.169E+02 0.296E-03 -.376E-03 -.294E-03 -.217E+02 0.972E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.677E+01 0.217E+02 -.904E+01 0.504E-03 0.240E-03 0.480E-03 0.766E+02 0.901E+02 -.858E+03 -.800E+02 -.736E+02 0.889E+03 0.340E+01 -.165E+02 -.305E+02 0.203E-03 0.444E-03 -.914E-03 -.253E+02 -.455E+02 0.303E+03 0.318E+02 0.586E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.288E-03 0.146E-04 0.818E-03 -.670E+02 0.122E+03 -.926E+03 0.718E+02 -.130E+03 0.948E+03 -.487E+01 0.744E+01 -.220E+02 0.360E-03 -.376E-03 -.965E-03 0.893E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.446E-03 -.677E-04 0.751E-03 0.735E+02 -.445E+02 -.677E+02 -.891E+02 0.536E+02 0.769E+02 0.154E+02 -.903E+01 -.952E+01 0.372E-03 -.408E-03 0.641E-03 0.103E+03 -.284E+00 0.456E+03 -.127E+03 -.118E+01 -.455E+03 0.240E+02 0.155E+01 -.637E+00 0.463E-03 0.118E-03 0.863E-03 -.771E+02 0.436E+00 -.418E+03 0.946E+02 -.152E+02 0.404E+03 -.176E+02 0.148E+02 0.143E+02 -.114E-04 -.192E-03 -.883E-03 -.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.137E-03 0.557E-03 0.498E-03 -.506E+02 -.412E+02 0.606E+02 0.651E+02 0.518E+02 -.716E+02 -.145E+02 -.105E+02 0.111E+02 0.369E-03 -.104E-03 0.325E-03 -.893E+02 0.380E+01 0.447E+03 0.111E+03 -.552E+01 -.447E+03 -.219E+02 0.165E+01 -.431E+00 -.225E-03 0.986E-04 0.100E-02 -.724E+02 0.794E+02 -.705E+03 0.929E+02 -.885E+02 0.721E+03 -.205E+02 0.891E+01 -.167E+02 -.780E-05 0.673E-03 -.751E-03 0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.229E+01 0.233E+02 0.223E+01 -.470E-03 0.280E-03 0.125E-02 0.416E+02 0.257E+02 -.142E+03 -.521E+02 -.301E+02 0.125E+03 0.109E+02 0.462E+01 0.170E+02 0.106E-03 0.284E-03 -.227E-03 0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.341E-03 0.126E-03 0.906E-03 0.584E+02 0.126E+01 -.404E+03 -.702E+02 0.149E+01 0.422E+03 0.118E+02 -.271E+01 -.176E+02 0.208E-03 0.292E-03 -.245E-03 -.357E+02 0.771E+02 0.132E+03 0.451E+02 -.962E+02 -.119E+03 -.945E+01 0.191E+02 -.132E+02 0.392E-03 -.184E-03 0.577E-03 -.408E+02 -.394E+02 0.346E+03 0.517E+02 0.498E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.389E-03 -.239E-04 0.786E-03 -.122E+03 -.805E+02 -.909E+03 0.134E+03 0.878E+02 0.931E+03 -.121E+02 -.721E+01 -.216E+02 0.734E-03 -.769E-04 -.123E-02 0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.358E-03 0.302E-04 0.672E-03 0.526E+02 -.189E+02 -.120E+03 -.657E+02 0.326E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 -.232E-03 0.208E-03 0.209E-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 -.927E-04 -.235E-05 0.106E-02 -.134E+02 0.113E+03 -.342E+03 0.316E+01 -.128E+03 0.324E+03 0.102E+02 0.150E+02 0.189E+02 -.822E-04 -.104E-04 -.627E-03 -.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.248E-04 -.232E-03 0.669E-03 -.781E+02 -.452E+02 0.116E+03 0.961E+02 0.566E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.434E-03 -.967E-04 0.503E-03 -.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.772E-04 -.124E-03 0.950E-03 -.635E+02 -.105E+03 -.486E+03 0.725E+02 0.129E+03 0.480E+03 -.898E+01 -.241E+02 0.562E+01 0.283E-03 -.421E-03 -.101E-02 -.486E-01 0.700E+02 0.696E+03 0.467E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.356E-03 -.291E-03 0.795E-03 0.977E+01 0.626E+02 -.126E+03 -.140E+02 -.783E+02 0.112E+03 0.535E+01 0.154E+02 0.123E+02 0.221E-03 -.535E-04 0.600E-04 0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.260E-03 -.320E-03 0.106E-02 -.470E+01 -.146E+03 -.323E+03 -.244E+01 0.167E+03 0.337E+03 0.713E+01 -.212E+02 -.138E+02 -.131E-03 -.259E-03 -.428E-03 -.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.511E-03 0.169E-03 0.794E-03 0.183E+02 0.217E+03 -.899E+03 -.244E+02 -.240E+03 0.914E+03 0.609E+01 0.230E+02 -.155E+02 -.123E-03 -.553E-04 -.992E-03 -.148E+02 -.617E+02 0.290E+03 0.182E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 -.312E-03 -.126E-04 0.773E-03 0.784E+02 0.122E+03 -.992E+03 -.910E+02 -.125E+03 0.102E+04 0.126E+02 0.278E+01 -.289E+02 -.292E-03 0.378E-04 -.103E-02 0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.268E-03 -.232E-03 0.120E-02 0.442E+02 -.577E+02 -.112E+03 -.554E+02 0.699E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.215E-03 -.191E-03 0.129E-03 0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 0.247E-04 0.213E-03 0.108E-02 0.503E+01 0.431E+01 -.491E+03 -.585E+01 -.190E+02 0.480E+03 0.857E+00 0.147E+02 0.105E+02 -.359E-04 0.138E-03 -.853E-03 -.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.610E-04 0.544E-03 0.808E-03 -.609E+02 -.365E+02 0.805E+02 0.760E+02 0.485E+02 -.935E+02 -.151E+02 -.119E+02 0.129E+02 -.463E-03 0.124E-03 0.399E-03 -.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.869E-04 0.182E-03 0.737E-03 -.105E+03 0.597E+02 -.647E+03 0.122E+03 -.678E+02 0.654E+03 -.178E+02 0.810E+01 -.787E+01 -.337E-04 0.361E-03 -.653E-03 0.445E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.347E-03 0.258E-03 0.603E-03 0.487E+02 0.630E+02 -.182E+03 -.628E+02 -.762E+02 0.167E+03 0.131E+02 0.134E+02 0.174E+02 -.156E-03 0.108E-03 -.607E-04 0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.181E-03 0.139E-03 0.849E-03 0.266E+02 0.161E+02 -.389E+03 -.368E+02 -.947E+01 0.401E+03 0.102E+02 -.658E+01 -.122E+02 -.172E-03 0.286E-03 -.361E-03 -.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.438E-03 -.775E-04 0.854E-03 0.723E+02 -.114E+03 -.648E+03 -.908E+02 0.115E+03 0.628E+03 0.185E+02 -.914E+00 0.197E+02 -.125E-05 0.229E-03 -.163E-02 -.235E+02 -.526E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.397E-03 0.352E-04 0.765E-03 0.313E+02 -.135E+03 -.837E+03 -.212E+01 0.119E+03 0.833E+03 -.291E+02 0.156E+02 0.363E+01 -.364E-03 -.121E-03 -.115E-02 0.710E+02 0.965E+02 -.913E+03 -.789E+02 -.101E+03 0.926E+03 0.784E+01 0.388E+01 -.134E+02 -.794E-03 -.103E-02 -.132E-02 0.653E+01 -.168E+02 -.503E+03 -.271E+02 0.426E+02 0.495E+03 0.205E+02 -.258E+02 0.748E+01 -.402E-03 -.320E-03 -.100E-02 -.851E+02 -.170E+03 -.944E+03 0.115E+03 0.164E+03 0.969E+03 -.295E+02 0.552E+01 -.251E+02 0.175E-03 0.549E-03 -.949E-03 -.110E+03 0.748E+01 -.922E+03 0.133E+03 0.236E+02 0.932E+03 -.223E+02 -.311E+02 -.102E+02 0.279E-03 -.442E-03 -.718E-03 0.777E+02 -.149E+03 -.683E+03 -.907E+02 0.171E+03 0.656E+03 0.130E+02 -.221E+02 0.272E+02 0.616E-05 -.176E-03 -.966E-03 -.109E+03 0.998E+02 -.916E+03 0.104E+03 -.135E+03 0.931E+03 0.509E+01 0.349E+02 -.149E+02 0.369E-03 -.796E-03 -.178E-03 0.155E+03 -.130E+03 -.854E+03 -.187E+03 0.146E+03 0.837E+03 0.321E+02 -.165E+02 0.160E+02 -.848E-03 0.595E-04 -.474E-03 -.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.162E-04 -.186E-03 0.145E-04 -.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.798E-05 -.972E-04 0.149E-04 -.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.101E-03 0.140E-03 0.112E-03 -.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.218E-04 0.114E-03 0.392E-04 -.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.238E-04 0.307E-04 0.107E-03 -.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.563E-04 -.705E-04 -.167E-04 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.533E-05 0.134E-03 0.180E-03 -.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.528E-04 0.106E-03 0.130E-04 -.292E+02 0.414E+02 -.291E+02 0.346E+02 -.448E+02 0.246E+02 -.535E+01 0.345E+01 0.451E+01 -.965E-04 0.343E-05 -.102E-03 0.458E+02 0.544E+02 -.944E+02 -.515E+02 -.590E+02 0.910E+02 0.575E+01 0.464E+01 0.339E+01 0.689E-04 0.114E-03 -.991E-04 0.504E+02 -.745E+02 -.147E+03 -.555E+02 0.809E+02 0.146E+03 0.519E+01 -.641E+01 0.420E+00 -.151E-05 0.111E-03 -.151E-03 -.256E+02 0.750E+02 -.160E+03 0.279E+02 -.827E+02 0.161E+03 -.230E+01 0.778E+01 -.359E+00 0.288E-04 -.304E-04 -.129E-03 0.238E+02 -.604E+01 -.197E+03 -.279E+02 0.363E+01 0.204E+03 0.410E+01 0.242E+01 -.661E+01 0.629E-04 -.876E-05 -.198E-03 -.771E+02 -.533E+02 -.158E+03 0.835E+02 0.587E+02 0.158E+03 -.630E+01 -.539E+01 -.852E+00 0.527E-03 0.327E-03 0.671E-06 -.106E+02 -.106E+02 -.196E+03 0.132E+02 0.102E+02 0.203E+03 -.263E+01 0.322E+00 -.782E+01 -.124E-03 0.144E-04 0.136E-03 0.438E+02 -.690E+02 -.206E+03 -.465E+02 0.734E+02 0.213E+03 0.253E+01 -.422E+01 -.711E+01 -.133E-03 0.947E-04 -.535E-04 ----------------------------------------------------------------------------------------------- -.929E+02 -.816E+02 0.475E+02 -.213E-13 0.995E-13 -.352E-11 0.929E+02 0.816E+02 -.475E+02 -.474E-03 -.911E-03 0.106E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.046048 0.023352 0.036886 3.58959 1.21708 7.20073 -0.060919 -0.048921 0.027613 2.95293 0.87351 14.27563 -0.095825 0.082467 0.063105 0.92656 3.88259 3.51145 -0.024848 -0.002431 0.085942 0.85831 3.73111 10.84176 -0.249110 0.296511 -0.693267 3.37277 3.62283 5.36114 0.018599 0.009661 0.077162 3.32419 3.40538 12.58038 0.051250 0.057011 -0.053090 1.20356 6.15965 8.95365 -0.041910 -0.152257 0.107083 3.64701 6.09212 7.18926 0.034474 0.017286 0.114884 3.06804 5.81842 14.37478 0.129078 0.075417 0.052897 1.05408 8.74028 3.43899 0.016463 0.001532 0.095233 0.80825 8.54511 10.86511 0.163368 -0.019188 -0.098673 3.45220 8.50379 5.35799 -0.001970 -0.043927 0.097590 3.31063 8.20822 12.61649 -0.075386 -0.078891 0.072597 6.03615 1.69686 9.06506 0.068364 -0.080999 -0.221165 8.42030 0.97298 7.22532 0.069676 0.003444 0.003915 7.89590 1.20816 14.46901 0.021893 0.004457 -0.022992 5.76205 3.60490 3.48479 0.011117 0.020584 0.082827 5.79472 4.14746 10.80471 -0.188683 0.883947 -0.271573 8.20043 3.39586 5.38124 0.033402 -0.003101 0.100105 8.11441 3.44952 12.56254 -0.017730 0.004176 -0.015591 6.10805 6.62384 9.02796 -0.056809 -0.078950 0.120173 8.48264 5.90085 7.15209 -0.012349 0.032377 0.093894 7.92581 6.42303 15.31960 -0.008380 0.002952 0.018625 5.83325 8.48218 3.46283 -0.001424 0.014232 0.089636 5.69748 9.02149 10.85720 0.397655 -0.663632 0.544879 8.29882 8.29484 5.30974 0.010855 -0.016658 0.128804 8.13413 8.34261 12.78050 0.011030 0.027999 0.013153 9.38825 3.79313 15.24748 0.054593 0.063566 -0.045730 5.26748 2.17310 15.29786 -0.019781 0.080603 0.122295 5.93487 4.82621 16.88658 0.147336 -0.019506 0.105807 0.64439 0.17696 2.42622 -0.011038 -0.009122 -0.033424 0.74100 0.30869 10.27768 -0.123748 0.029655 -0.120574 2.88448 2.37469 6.29324 -0.005291 0.041966 -0.022706 2.96231 1.83384 12.94537 0.022732 0.013734 -0.025427 1.45151 2.64674 2.52576 0.006084 0.007486 -0.042424 1.46876 2.72366 9.72716 -0.026905 -0.089546 -0.051080 4.02164 4.79926 6.28100 0.008826 -0.111560 -0.062009 3.43404 4.30503 13.93438 -0.001982 -0.010363 0.084441 4.47974 3.03892 4.31776 0.057086 -0.021624 -0.052671 4.31661 3.68215 11.26569 -0.510295 -0.694635 1.305492 2.11706 4.27240 4.55941 -0.072808 0.018715 -0.056406 1.87577 3.95799 12.04692 0.013610 -0.014386 0.023794 2.55190 0.71329 8.35220 0.040819 0.000456 -0.028573 1.46304 0.71974 14.92490 -0.023594 -0.027034 -0.040095 0.08341 1.43866 7.87971 -0.020626 0.027878 -0.043743 8.73656 2.26172 15.42137 -0.056099 -0.011842 0.017631 0.44175 5.09899 2.57529 0.004703 -0.002205 -0.019698 0.63773 5.16482 10.10864 -0.233496 0.117709 -0.338228 2.95125 7.26048 6.28911 -0.024496 0.084939 -0.070838 3.61355 6.70556 13.11122 -0.049438 0.022296 0.043393 1.56248 7.45987 2.50371 0.002045 -0.012989 -0.034700 1.35048 7.61258 9.66019 -0.024086 0.091198 0.071624 4.05657 9.69745 6.29069 0.017047 -0.063183 -0.044861 3.63588 9.20978 13.86104 0.044249 -0.182962 -0.058692 4.59099 7.91576 4.35308 0.063304 0.008264 -0.046078 4.23281 8.50859 11.33557 0.412439 0.283412 -0.524053 2.22236 9.13945 4.50719 -0.070139 0.020893 -0.058325 1.76032 8.46489 12.18044 0.102655 0.035365 0.062994 2.64685 5.65476 8.40204 0.020728 0.022188 -0.055610 0.22681 6.28753 7.66557 0.008072 0.046255 -0.053498 9.03542 5.29312 15.89077 -0.014921 0.026779 -0.001275 5.38392 9.65427 2.45359 0.028794 -0.018941 -0.029491 5.55520 0.81078 10.34841 0.080259 -0.049844 0.250480 7.91224 1.92803 6.01403 -0.024010 0.064810 -0.030316 7.60614 1.96204 13.03631 -0.009723 0.027086 0.014379 6.28554 2.33641 2.54176 -0.006738 -0.005891 -0.034365 6.36658 3.19261 9.61539 0.063061 -0.053531 0.194527 8.51294 4.36385 6.64820 -0.005940 -0.108360 -0.090045 8.92928 4.19124 13.73277 -0.014166 0.013882 0.034728 9.44878 3.23774 4.36018 0.094098 -0.016595 -0.078563 9.16950 3.21020 11.41731 1.101036 -0.314935 -1.742318 6.92645 3.97821 4.56292 -0.071897 0.021876 -0.052777 6.82925 4.26300 12.05691 -0.006036 -0.003640 -0.004743 7.34095 0.97883 8.43504 -0.100441 0.031090 0.065311 6.48549 1.02287 15.30069 -0.020431 -0.020270 -0.002781 4.89956 1.84076 7.92183 0.037689 0.014570 0.052570 3.81992 1.46908 15.53497 0.024148 0.028362 -0.002906 5.34721 4.79373 2.48188 0.014149 0.009255 -0.048111 5.67529 5.67096 10.26805 -0.188505 0.030197 -0.324141 7.99725 6.80777 5.89551 -0.018796 0.075965 -0.070533 8.02208 7.00902 13.76320 0.036297 0.016784 -0.067395 6.32564 7.19929 2.52386 0.009578 0.001511 -0.031577 6.26555 8.12359 9.63228 -0.019474 0.121947 -0.050728 8.61515 9.23336 6.60173 0.006094 -0.075042 -0.062474 8.58040 9.53932 13.93127 0.062157 -0.003595 -0.011769 9.54610 8.16156 4.28925 0.094567 -0.005331 -0.074617 9.07397 8.10290 11.39116 -0.996944 0.229482 2.059822 7.02883 8.89158 4.49465 -0.086017 0.052857 -0.077954 6.70254 8.84983 12.17084 -0.073597 0.014801 -0.063993 7.51065 6.08997 8.43386 0.002425 -0.015068 -0.032378 6.49967 5.66442 15.57593 -0.003084 0.034563 0.048238 5.01577 6.66898 7.83504 -0.034050 0.016123 -0.084206 3.91375 5.99955 15.75690 0.025493 -0.139619 -0.396207 5.41207 3.36076 16.38216 -0.056367 -0.152903 -0.126315 5.27496 2.70450 13.73344 -0.033305 0.011449 0.020744 8.13844 7.64802 16.39451 0.000484 -0.004406 0.015420 1.17466 3.58558 15.74909 -0.008460 -0.019681 0.004784 1.52890 6.32440 14.58699 -0.028802 0.002883 -0.028453 7.19443 4.40617 17.88850 0.082292 -0.027899 0.018283 4.91089 5.62342 17.93027 0.100120 -0.066059 -0.013556 0.95210 1.12076 2.52247 -0.001010 -0.003765 0.005203 1.89314 2.93082 1.70904 0.006678 -0.012077 0.018664 0.88183 5.99330 2.57623 -0.000664 -0.007807 0.010598 1.99364 7.70856 1.66965 0.000968 -0.009670 0.034142 5.71907 0.84666 2.54068 0.000903 -0.013261 -0.012539 6.66177 2.60193 1.68657 0.001470 -0.006275 0.023606 5.72170 5.71592 2.54705 0.005255 -0.006664 0.007999 6.71525 7.45201 1.67072 0.007565 -0.012546 0.030564 5.96117 2.25627 13.18927 0.024613 0.029691 -0.015778 0.78522 0.16164 14.49369 0.008878 0.022904 0.015828 7.51486 8.39067 16.31840 0.046002 0.017875 0.034780 1.43088 2.63979 15.77871 0.022899 0.023992 0.003781 1.05914 6.01863 15.38637 -0.050672 0.014093 -0.014970 7.91157 5.05412 17.97373 0.100317 -0.001761 -0.013098 5.24277 5.57142 18.84363 0.026081 -0.055854 -0.048399 3.60317 6.48173 16.52969 -0.148655 0.162390 0.215638 ----------------------------------------------------------------------------------- total drift: 0.029400 -0.034248 0.070695 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5045604687 eV energy without entropy= -846.6542510330 energy(sigma->0) = -846.55445732 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.987 0.504 2.121 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.476 2.015 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.991 0.505 2.127 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.125 13 0.619 0.974 0.508 2.102 14 0.628 1.000 0.528 2.155 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.474 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.558 2.227 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.934 0.459 2.011 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.597 0.883 0.425 1.906 29 0.622 0.953 0.472 2.047 30 0.623 0.968 0.489 2.080 31 0.616 0.937 0.461 2.015 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.001 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.249 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 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.990 0.006 4.235 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.952 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 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 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.953 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.243 2.972 0.007 4.222 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 2.964 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.953 0.005 4.197 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.240 2.987 0.010 4.236 95 1.228 3.000 0.004 4.232 96 1.247 2.977 0.011 4.234 97 1.244 2.952 0.011 4.207 98 1.246 2.956 0.011 4.213 99 1.244 2.961 0.011 4.216 100 1.245 2.951 0.011 4.207 101 1.248 2.943 0.011 4.202 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.154 0.006 0.000 0.160 117 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 108.14 239.30 16.10 363.54 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1081.232 User time (sec): 877.270 System time (sec): 203.962 Elapsed time (sec): 1081.505 Maximum memory used (kb): 950112. Average memory used (kb): N/A Minor page faults: 326535 Major page faults: 0 Voluntary context switches: 25095