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 20:37:03 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 0.540 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.610 0.495 0.721- 95 1.64 92 1.65 100 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 0.193 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 0.438 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.665 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 0.880 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 0.519- 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 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.672- 117 0.97 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 0.98 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 0.98 117 0.370 0.665 0.706- 94 0.97 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 0.302980460 0.089666780 0.609341660 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341173880 0.349463210 0.536970450 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.314785760 0.597150680 0.613522880 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339729710 0.842344260 0.538521100 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810275290 0.124038500 0.617626760 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832746660 0.354040020 0.536234930 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813375460 0.659273990 0.653946690 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834768980 0.856185190 0.545538190 0.963474480 0.389355960 0.650835250 0.540490930 0.223121130 0.653018470 0.609502180 0.495103460 0.720824240 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.303960910 0.188115680 0.552539060 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.352308070 0.441742240 0.594788850 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192501400 0.406152550 0.514219210 0.261885800 0.073200270 0.356510000 0.150118100 0.073821690 0.637044270 0.008559350 0.147641230 0.336342060 0.896549420 0.232147210 0.658259080 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.370601130 0.688116890 0.559590800 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373124250 0.945087530 0.591663990 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180616560 0.868864330 0.519926420 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927309480 0.543307190 0.678278450 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.780500430 0.201392890 0.556478030 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916317780 0.430156940 0.586194360 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700848140 0.437507310 0.514642020 0.753356380 0.100451130 0.360046030 0.665490800 0.105030550 0.653128960 0.502812360 0.188906410 0.338139770 0.391903500 0.150898810 0.663088260 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823219560 0.719342040 0.587489050 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880460730 0.978980250 0.594671620 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687791230 0.908219100 0.519494210 0.770772090 0.624976230 0.359995680 0.667005690 0.581469460 0.664948580 0.514737690 0.684396840 0.334435130 0.401800790 0.615346900 0.672325500 0.555396100 0.344935610 0.699294410 0.541230470 0.277624120 0.586228500 0.835351840 0.784964260 0.699804190 0.120557500 0.368075130 0.672243960 0.156785400 0.649031550 0.622602500 0.738413140 0.452298380 0.763543070 0.503965790 0.576860140 0.765276690 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 0.611684350 0.231641330 0.563005500 0.080514610 0.016585940 0.618663710 0.771346370 0.861181390 0.696614910 0.146867850 0.271013240 0.673514640 0.108623200 0.617694790 0.656747950 0.812050530 0.518752110 0.767160320 0.538184870 0.571658610 0.804361350 0.369597460 0.665195660 0.705637350 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 0.30298046 0.08966678 0.60934166 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34117388 0.34946321 0.53697045 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31478576 0.59715068 0.61352288 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33972971 0.84234426 0.53852110 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81027529 0.12403850 0.61762676 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83274666 0.35404002 0.53623493 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81337546 0.65927399 0.65394669 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83476898 0.85618519 0.54553819 0.96347448 0.38935596 0.65083525 0.54049093 0.22312113 0.65301847 0.60950218 0.49510346 0.72082424 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30396091 0.18811568 0.55253906 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35230807 0.44174224 0.59478885 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19250140 0.40615255 0.51421921 0.26188580 0.07320027 0.35651000 0.15011810 0.07382169 0.63704427 0.00855935 0.14764123 0.33634206 0.89654942 0.23214721 0.65825908 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37060113 0.68811689 0.55959080 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37312425 0.94508753 0.59166399 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18061656 0.86886433 0.51992642 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92730948 0.54330719 0.67827845 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78050043 0.20139289 0.55647803 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91631778 0.43015694 0.58619436 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70084814 0.43750731 0.51464202 0.75335638 0.10045113 0.36004603 0.66549080 0.10503055 0.65312896 0.50281236 0.18890641 0.33813977 0.39190350 0.15089881 0.66308826 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82321956 0.71934204 0.58748905 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88046073 0.97898025 0.59467162 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68779123 0.90821910 0.51949421 0.77077209 0.62497623 0.35999568 0.66700569 0.58146946 0.66494858 0.51473769 0.68439684 0.33443513 0.40180079 0.61534690 0.67232550 0.55539610 0.34493561 0.69929441 0.54123047 0.27762412 0.58622850 0.83535184 0.78496426 0.69980419 0.12055750 0.36807513 0.67224396 0.15678540 0.64903155 0.62260250 0.73841314 0.45229838 0.76354307 0.50396579 0.57686014 0.76527669 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 0.61168435 0.23164133 0.56300550 0.08051461 0.01658594 0.61866371 0.77134637 0.86118139 0.69661491 0.14686785 0.27101324 0.67351464 0.10862320 0.61769479 0.65674795 0.81205053 0.51875211 0.76716032 0.53818487 0.57165861 0.80436135 0.36959746 0.66519566 0.70563735 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95233856 0.87374180 14.27546142 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32450746 3.40528135 12.57997187 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.06737318 5.81882731 14.37341771 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31043501 8.20807202 12.61630000 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89558171 1.20867084 14.46956209 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11454993 3.44987925 12.56274034 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92579076 6.42417673 15.32045379 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13425607 8.34294247 12.78069414 9.38840364 3.79400907 15.24755997 5.26671658 2.17416369 15.29870775 5.93918428 4.82444655 16.88723963 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96189237 1.83305938 12.94470829 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.43300257 4.30447774 13.93452285 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87579524 3.95768042 12.04696310 2.55189904 0.71328685 8.35220220 1.46279880 0.71934217 14.92446930 0.08340505 1.43866339 7.87971415 8.73626444 2.26211670 15.42148308 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.61125600 6.70523117 13.10991419 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63584209 9.20923532 13.86131463 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.75998556 8.46649207 12.18066979 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03600031 5.29415912 15.89049048 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.60544595 1.96243677 13.03698921 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92889367 4.19158687 13.73317388 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82928855 4.26321123 12.05686856 7.34094564 0.97882796 8.43504318 6.48475531 1.02345129 15.30129627 4.89956454 1.84076451 7.92183033 3.81883311 1.47040629 15.53461957 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02171482 7.00949903 13.76350547 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.57949110 9.53949683 13.93177642 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70205784 8.84997754 12.17054411 7.51064989 6.08996838 8.43386359 6.49951689 5.66602449 15.57820255 5.01576877 6.66898182 7.83503921 3.91527547 5.99613710 15.75102667 5.41195733 3.36116296 16.38284566 5.27392289 2.70525826 13.73397370 8.13993564 7.64894294 16.39478863 1.17475086 3.58664185 15.74911638 1.52776711 6.32437111 14.58613214 7.19533393 4.40734015 17.88804271 4.91080393 5.62110980 17.92865740 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 5.96044805 2.25718724 13.18991269 0.78456012 0.16161871 14.49385543 7.51624586 8.39162704 16.32007119 1.43112733 2.64083973 15.77888546 1.05845922 6.01901570 15.38608081 7.91288022 5.05488656 17.97278649 5.24424559 5.57042443 18.84432031 3.60147592 6.48187937 16.53144603 -------------------------------------------------------------------------------------------------------- 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) : 0.4236861E+04 (-0.2386328E+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 = 46094.61505858 -Hartree energ DENC = -76200.54395884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97090190 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00835773 eigenvalues EBANDS = -1930.23284605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.86071426 eV energy without entropy = 4236.86907199 energy(sigma->0) = 4236.86350017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4665151E+04 (-0.4565970E+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 = 46094.61505858 -Hartree energ DENC = -76200.54395884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97090190 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01145367 eigenvalues EBANDS = -6595.40370950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.29033780 eV energy without entropy = -428.30179146 energy(sigma->0) = -428.29415568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146240E+03 (-0.5124483E+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 = 46094.61505858 -Hartree energ DENC = -76200.54395884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97090190 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18149901 eigenvalues EBANDS = -7110.19779155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.91437450 eV energy without entropy = -943.09587350 energy(sigma->0) = -942.97487417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225414E+02 (-0.1220870E+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 = 46094.61505858 -Hartree energ DENC = -76200.54395884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97090190 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18615490 eigenvalues EBANDS = -7122.45658857 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.16851563 eV energy without entropy = -955.35467053 energy(sigma->0) = -955.23056727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4028785E+00 (-0.4023377E+00) number of electron 560.0000466 magnetization augmentation part 51.8862817 magnetization Broyden mixing: rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01 rms(prec ) = 0.84387E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -76200.54395884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97090190 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18572650 eigenvalues EBANDS = -7122.85903864 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57139410 eV energy without entropy = -955.75712060 energy(sigma->0) = -955.63330293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079694E+03 (-0.4713764E+02) number of electron 560.0000392 magnetization augmentation part 42.2484643 magnetization Broyden mixing: rms(total) = 0.37639E+01 rms(broyden)= 0.37615E+01 rms(prec ) = 0.37976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 1.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -77527.95739101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.81665743 PAW double counting = 45899.28876054 -45502.65983530 entropy T*S EENTRO = 0.06642678 eigenvalues EBANDS = -5747.48881561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.60196759 eV energy without entropy = -847.66839438 energy(sigma->0) = -847.62410986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6181974E+00 (-0.1483570E+01) number of electron 560.0000392 magnetization augmentation part 41.5637148 magnetization Broyden mixing: rms(total) = 0.14811E+01 rms(broyden)= 0.14809E+01 rms(prec ) = 0.15108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.2776 1.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -77745.51331558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.96794090 PAW double counting = 65493.96575394 -65097.01756304 entropy T*S EENTRO = 0.09897877 eigenvalues EBANDS = -5540.81779472 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98377016 eV energy without entropy = -847.08274892 energy(sigma->0) = -847.01676308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3115133E+00 (-0.1897041E+00) number of electron 560.0000396 magnetization augmentation part 41.7837014 magnetization Broyden mixing: rms(total) = 0.60552E+00 rms(broyden)= 0.60543E+00 rms(prec ) = 0.62538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 1.0730 1.0730 2.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -77858.54592343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.03598203 PAW double counting = 75937.85750599 -75540.93321497 entropy T*S EENTRO = 0.03019246 eigenvalues EBANDS = -5431.44902853 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67225689 eV energy without entropy = -846.70244935 energy(sigma->0) = -846.68232104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.7367023E-01 (-0.8341109E-01) number of electron 560.0000393 magnetization augmentation part 41.7068239 magnetization Broyden mixing: rms(total) = 0.15273E+00 rms(broyden)= 0.15251E+00 rms(prec ) = 0.16704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 2.4864 1.1258 1.1258 0.7732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -77978.81266779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.05945432 PAW double counting = 82624.11871799 -82227.74377894 entropy T*S EENTRO = 0.02826040 eigenvalues EBANDS = -5315.58080220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59858666 eV energy without entropy = -846.62684706 energy(sigma->0) = -846.60800679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.4732993E-01 (-0.1567773E-01) number of electron 560.0000391 magnetization augmentation part 41.6723642 magnetization Broyden mixing: rms(total) = 0.14476E+00 rms(broyden)= 0.14439E+00 rms(prec ) = 0.16445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 2.4891 1.1351 1.1351 0.6086 0.6086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78010.44497569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16290526 PAW double counting = 83248.75463978 -82852.41021790 entropy T*S EENTRO = 0.10463098 eigenvalues EBANDS = -5285.05046872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55125673 eV energy without entropy = -846.65588771 energy(sigma->0) = -846.58613372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3292011E-01 (-0.4681361E-02) number of electron 560.0000392 magnetization augmentation part 41.6759748 magnetization Broyden mixing: rms(total) = 0.10285E+00 rms(broyden)= 0.10267E+00 rms(prec ) = 0.12100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 2.5054 1.2725 1.0731 0.6588 0.5799 0.5799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78011.80125962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.21195818 PAW double counting = 83152.37109488 -82756.00109222 entropy T*S EENTRO = 0.12924546 eigenvalues EBANDS = -5283.76051287 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51833662 eV energy without entropy = -846.64758208 energy(sigma->0) = -846.56141844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4191 total energy-change (2. order) : 0.2901272E-02 (-0.1541355E-01) number of electron 560.0000393 magnetization augmentation part 41.6757639 magnetization Broyden mixing: rms(total) = 0.10008E+00 rms(broyden)= 0.99614E-01 rms(prec ) = 0.11623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 2.5527 1.2734 1.0908 0.8067 0.8067 0.4317 0.4317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78019.02311692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35305850 PAW double counting = 83013.96373026 -82617.56102407 entropy T*S EENTRO = 0.13038250 eigenvalues EBANDS = -5276.71069519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51543535 eV energy without entropy = -846.64581785 energy(sigma->0) = -846.55889618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.7460705E-02 (-0.1064900E-01) number of electron 560.0000393 magnetization augmentation part 41.6738383 magnetization Broyden mixing: rms(total) = 0.88446E-01 rms(broyden)= 0.87833E-01 rms(prec ) = 0.10688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0143 2.5416 1.5213 1.0105 0.9060 0.7198 0.7198 0.3479 0.3479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78029.60727677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50951080 PAW double counting = 82968.97645603 -82572.54429890 entropy T*S EENTRO = 0.13574239 eigenvalues EBANDS = -5266.31033776 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50797464 eV energy without entropy = -846.64371703 energy(sigma->0) = -846.55322210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3939 total energy-change (2. order) : 0.5728942E-02 (-0.8747224E-02) number of electron 560.0000392 magnetization augmentation part 41.6712032 magnetization Broyden mixing: rms(total) = 0.62189E-01 rms(broyden)= 0.61652E-01 rms(prec ) = 0.73690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0128 2.5588 1.7356 1.0210 0.9783 0.9783 0.6168 0.4631 0.4631 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78037.55778808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57321112 PAW double counting = 82820.69577117 -82424.23586200 entropy T*S EENTRO = 0.14215085 eigenvalues EBANDS = -5258.45195833 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50224570 eV energy without entropy = -846.64439655 energy(sigma->0) = -846.54962932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.6249941E-02 (-0.2536297E-02) number of electron 560.0000393 magnetization augmentation part 41.6719674 magnetization Broyden mixing: rms(total) = 0.38016E-01 rms(broyden)= 0.37862E-01 rms(prec ) = 0.48028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 2.5307 2.3182 1.0325 1.0325 0.6927 0.6927 0.7151 0.3935 0.3935 0.3836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78049.32490208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66580550 PAW double counting = 82637.71099523 -82241.20232935 entropy T*S EENTRO = 0.14372966 eigenvalues EBANDS = -5246.82152430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49599576 eV energy without entropy = -846.63972542 energy(sigma->0) = -846.54390565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.1122916E-02 (-0.1586932E-02) number of electron 560.0000393 magnetization augmentation part 41.6724306 magnetization Broyden mixing: rms(total) = 0.36459E-01 rms(broyden)= 0.36321E-01 rms(prec ) = 0.45868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0110 2.5796 2.2475 1.0619 1.0619 0.9266 0.8760 0.8760 0.4233 0.4233 0.3226 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78060.59399985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73052903 PAW double counting = 82470.34199477 -82073.79061366 entropy T*S EENTRO = 0.14632690 eigenvalues EBANDS = -5235.66133960 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49487284 eV energy without entropy = -846.64119974 energy(sigma->0) = -846.54364847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1272067E-03 (-0.1157948E-02) number of electron 560.0000393 magnetization augmentation part 41.6735797 magnetization Broyden mixing: rms(total) = 0.40077E-01 rms(broyden)= 0.39918E-01 rms(prec ) = 0.48931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 2.5955 2.3146 1.1550 1.1550 1.0420 1.0420 0.8648 0.4773 0.4773 0.4038 0.4038 0.3308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78067.05192121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75026168 PAW double counting = 82468.60100641 -82072.03924280 entropy T*S EENTRO = 0.14567521 eigenvalues EBANDS = -5229.23300891 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49500005 eV energy without entropy = -846.64067526 energy(sigma->0) = -846.54355845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.1237191E-03 (-0.7469704E-03) number of electron 560.0000392 magnetization augmentation part 41.6727732 magnetization Broyden mixing: rms(total) = 0.17551E-01 rms(broyden)= 0.17333E-01 rms(prec ) = 0.23642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0078 2.5853 2.5853 1.1346 1.1346 1.0809 1.0809 0.6943 0.6943 0.4500 0.4500 0.4379 0.4379 0.3353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78076.46648324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78933728 PAW double counting = 82456.97337327 -82060.40108291 entropy T*S EENTRO = 0.14786352 eigenvalues EBANDS = -5219.87011381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49487633 eV energy without entropy = -846.64273985 energy(sigma->0) = -846.54416417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1095236E-02 (-0.2274808E-03) number of electron 560.0000392 magnetization augmentation part 41.6720464 magnetization Broyden mixing: rms(total) = 0.10848E-01 rms(broyden)= 0.10788E-01 rms(prec ) = 0.15173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0440 2.9239 2.6066 1.1519 1.1519 1.1413 1.1413 0.9080 0.9080 0.5674 0.4683 0.4683 0.4208 0.4208 0.3368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78082.13664623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81649815 PAW double counting = 82425.74903122 -82029.16787002 entropy T*S EENTRO = 0.14853650 eigenvalues EBANDS = -5214.23775076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49597157 eV energy without entropy = -846.64450807 energy(sigma->0) = -846.54548373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.2628251E-02 (-0.1459879E-03) number of electron 560.0000392 magnetization augmentation part 41.6717863 magnetization Broyden mixing: rms(total) = 0.97200E-02 rms(broyden)= 0.96895E-02 rms(prec ) = 0.12674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 3.3712 2.5936 1.4688 1.1083 1.1169 1.1169 1.0023 1.0023 0.6286 0.6286 0.4583 0.4583 0.4116 0.4116 0.3333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78089.64271429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84700515 PAW double counting = 82424.07835921 -82027.49043784 entropy T*S EENTRO = 0.14943811 eigenvalues EBANDS = -5206.77247973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49859982 eV energy without entropy = -846.64803793 energy(sigma->0) = -846.54841252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2889205E-02 (-0.6772914E-04) number of electron 560.0000392 magnetization augmentation part 41.6711103 magnetization Broyden mixing: rms(total) = 0.89281E-02 rms(broyden)= 0.89166E-02 rms(prec ) = 0.11153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1451 4.2132 2.5982 1.9759 1.0920 1.0920 1.0591 1.0207 1.0207 0.8249 0.8249 0.4632 0.4632 0.5028 0.4181 0.4181 0.3348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78095.42623394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86697779 PAW double counting = 82444.58351921 -82047.99604068 entropy T*S EENTRO = 0.14987642 eigenvalues EBANDS = -5201.01181739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50148902 eV energy without entropy = -846.65136544 energy(sigma->0) = -846.55144783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2475310E-02 (-0.4063427E-04) number of electron 560.0000392 magnetization augmentation part 41.6711223 magnetization Broyden mixing: rms(total) = 0.57839E-02 rms(broyden)= 0.57623E-02 rms(prec ) = 0.71992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 4.6621 2.6135 2.3353 1.1008 1.1008 1.0769 1.0769 1.0689 0.8994 0.8994 0.7382 0.4626 0.4626 0.5226 0.4177 0.4177 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78099.67301317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87606183 PAW double counting = 82465.20887489 -82068.62380869 entropy T*S EENTRO = 0.14984422 eigenvalues EBANDS = -5196.77415298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50396433 eV energy without entropy = -846.65380855 energy(sigma->0) = -846.55391240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1515342E-02 (-0.3006432E-04) number of electron 560.0000392 magnetization augmentation part 41.6709995 magnetization Broyden mixing: rms(total) = 0.26189E-02 rms(broyden)= 0.25869E-02 rms(prec ) = 0.31690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 5.1685 2.6799 2.4577 1.2806 1.0822 1.0822 1.0491 1.0491 0.9295 0.9295 0.8051 0.8051 0.4628 0.4628 0.5250 0.4179 0.4179 0.3346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78101.91023497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87652815 PAW double counting = 82482.46745494 -82085.88665340 entropy T*S EENTRO = 0.14996362 eigenvalues EBANDS = -5194.53476759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50547967 eV energy without entropy = -846.65544330 energy(sigma->0) = -846.55546755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.8196868E-03 (-0.9234533E-05) number of electron 560.0000392 magnetization augmentation part 41.6709878 magnetization Broyden mixing: rms(total) = 0.18568E-02 rms(broyden)= 0.18526E-02 rms(prec ) = 0.22431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 5.9528 2.6967 2.4986 1.4237 1.4237 1.1295 1.1295 1.0858 1.0858 0.8617 0.8617 0.7372 0.7372 0.4627 0.4627 0.4178 0.4178 0.3346 0.5323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78102.90436691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87495071 PAW double counting = 82487.52525998 -82090.94639336 entropy T*S EENTRO = 0.14991925 eigenvalues EBANDS = -5193.53789860 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50629936 eV energy without entropy = -846.65621862 energy(sigma->0) = -846.55627245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2247 total energy-change (2. order) :-0.4430706E-03 (-0.2475503E-05) number of electron 560.0000392 magnetization augmentation part 41.6709471 magnetization Broyden mixing: rms(total) = 0.10553E-02 rms(broyden)= 0.10530E-02 rms(prec ) = 0.13113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 6.8598 2.8853 2.5311 1.9406 1.1158 1.1158 1.3028 1.1442 1.1442 0.8573 0.8573 0.8545 0.7996 0.7996 0.4627 0.4627 0.3346 0.4178 0.4178 0.5325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78103.61375847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87546498 PAW double counting = 82486.55112331 -82089.97246761 entropy T*S EENTRO = 0.14996038 eigenvalues EBANDS = -5192.82929459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50674243 eV energy without entropy = -846.65670281 energy(sigma->0) = -846.55672922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3070931E-03 (-0.1086363E-05) number of electron 560.0000392 magnetization augmentation part 41.6709404 magnetization Broyden mixing: rms(total) = 0.62738E-03 rms(broyden)= 0.62649E-03 rms(prec ) = 0.77794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 7.4285 3.0454 2.4911 2.4911 1.1308 1.1308 1.1923 1.1923 1.0613 1.0613 0.8746 0.8746 0.9131 0.8051 0.8051 0.4627 0.4627 0.3346 0.4178 0.4178 0.5319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78103.97989987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87479474 PAW double counting = 82485.79833878 -82089.21997903 entropy T*S EENTRO = 0.14988417 eigenvalues EBANDS = -5192.46241789 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50704953 eV energy without entropy = -846.65693370 energy(sigma->0) = -846.55701092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1116961E-03 (-0.1046096E-05) number of electron 560.0000392 magnetization augmentation part 41.6709498 magnetization Broyden mixing: rms(total) = 0.32654E-03 rms(broyden)= 0.32300E-03 rms(prec ) = 0.40266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 7.5821 3.3001 2.4853 2.4853 1.5118 1.1309 1.1309 1.1313 1.1313 1.0900 1.0900 0.8578 0.8578 0.7973 0.7973 0.7008 0.4627 0.4627 0.3346 0.4178 0.4178 0.5323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78104.10193294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87478759 PAW double counting = 82483.99608172 -82087.41737223 entropy T*S EENTRO = 0.14985717 eigenvalues EBANDS = -5192.34081210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50716122 eV energy without entropy = -846.65701840 energy(sigma->0) = -846.55711361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4343309E-04 (-0.3750195E-06) number of electron 560.0000392 magnetization augmentation part 41.6709540 magnetization Broyden mixing: rms(total) = 0.38120E-03 rms(broyden)= 0.38011E-03 rms(prec ) = 0.47627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 7.6423 3.5400 2.5677 2.2143 2.2143 1.1034 1.1034 1.1648 1.1648 1.0894 1.0894 0.8810 0.8810 0.8350 0.8350 0.7774 0.7774 0.4627 0.4627 0.3346 0.4178 0.4178 0.5319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78104.10464522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87468699 PAW double counting = 82483.77297711 -82087.19412671 entropy T*S EENTRO = 0.14981813 eigenvalues EBANDS = -5192.33814453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50720465 eV energy without entropy = -846.65702278 energy(sigma->0) = -846.55714403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1744758E-04 (-0.2205202E-06) number of electron 560.0000392 magnetization augmentation part 41.6709517 magnetization Broyden mixing: rms(total) = 0.20860E-03 rms(broyden)= 0.20772E-03 rms(prec ) = 0.24635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 7.8719 3.9817 2.9365 2.6269 2.1138 1.1396 1.1396 1.2240 1.2240 1.1144 1.1144 1.1037 0.8625 0.8625 0.9634 0.7822 0.7822 0.7656 0.4627 0.4627 0.3346 0.4178 0.4178 0.5319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78104.08799055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87471887 PAW double counting = 82484.00001291 -82087.42110617 entropy T*S EENTRO = 0.14979512 eigenvalues EBANDS = -5192.35488186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50722210 eV energy without entropy = -846.65701722 energy(sigma->0) = -846.55715381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1091885E-04 (-0.1591193E-06) number of electron 560.0000392 magnetization augmentation part 41.6709476 magnetization Broyden mixing: rms(total) = 0.19854E-03 rms(broyden)= 0.19660E-03 rms(prec ) = 0.25394E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 8.0495 4.5179 2.7312 2.5769 2.2618 1.2287 1.2287 1.1155 1.1155 1.2780 1.0980 1.0980 0.8749 0.8749 0.9484 0.7982 0.7982 0.7438 0.7438 0.4627 0.4627 0.4178 0.4178 0.3346 0.5319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78104.07729564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87493023 PAW double counting = 82483.30588187 -82086.72679751 entropy T*S EENTRO = 0.14977345 eigenvalues EBANDS = -5192.36595499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50723302 eV energy without entropy = -846.65700647 energy(sigma->0) = -846.55715750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1667300E-05 (-0.7340838E-07) number of electron 560.0000392 magnetization augmentation part 41.6709476 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46094.61505858 -Hartree energ DENC = -78104.07867206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87489048 PAW double counting = 82483.50642306 -82086.92737818 entropy T*S EENTRO = 0.14975538 eigenvalues EBANDS = -5192.36448295 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50723469 eV energy without entropy = -846.65699007 energy(sigma->0) = -846.55715315 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57523.64302 57553.24157-68982.45829 21.84439 295.18236 -181.92358 Hartree 67639.49092 67311.26824-56846.65222 34.85855 287.19649 -69.78225 E(xc) -2611.20392 -2609.32620 -2610.87942 0.85025 -0.11343 -0.42792 Local ************************117939.80496 -31.94142 -584.57814 210.04288 n-local -802.72748 -794.80036 -778.51768 -8.82385 -0.88724 -3.19551 augment 337.11332 331.09456 328.68496 -0.45816 0.27909 2.93813 Kinetic 10561.37037 10464.80005 10424.82639 -9.32054 2.88741 44.41404 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4097156 -25.3034985 -41.5941046 7.0092121 -0.0334487 2.0657967 in kB -11.0987188 -18.2246332 -29.9578060 5.0483264 -0.0240911 1.4878728 external PRESSURE = -19.7603860 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.046575 0.020247 0.037486 3.58959 1.21708 7.20073 -0.060553 -0.049027 0.027362 2.95234 0.87374 14.27546 -0.079787 0.062793 0.052365 0.92656 3.88259 3.51145 -0.024787 -0.002577 0.086015 0.85831 3.73111 10.84176 -0.248350 0.297240 -0.693756 3.37277 3.62283 5.36114 0.018635 0.009714 0.076938 3.32451 3.40528 12.57997 0.039273 0.038517 -0.034134 1.20356 6.15965 8.95365 -0.042225 -0.152716 0.105792 3.64701 6.09212 7.18926 0.034972 0.017501 0.114473 3.06737 5.81883 14.37342 0.079323 0.036103 0.010842 1.05408 8.74028 3.43899 0.016454 0.001431 0.095267 0.80825 8.54511 10.86511 0.163041 -0.013828 -0.099096 3.45220 8.50379 5.35799 -0.001901 -0.043861 0.097440 3.31044 8.20807 12.61630 -0.085238 -0.050309 0.068256 6.03615 1.69686 9.06506 0.067974 -0.083035 -0.220586 8.42030 0.97298 7.22532 0.069004 0.003235 0.003587 7.89558 1.20867 14.46956 0.005012 -0.000797 -0.021335 5.76205 3.60490 3.48479 0.011266 0.020543 0.082784 5.79472 4.14746 10.80471 -0.184689 0.885032 -0.274365 8.20043 3.39586 5.38124 0.033424 -0.002973 0.100119 8.11455 3.44988 12.56274 -0.025981 -0.006334 -0.018717 6.10805 6.62384 9.02796 -0.056304 -0.076909 0.119693 8.48264 5.90085 7.15209 -0.012435 0.032353 0.093663 7.92579 6.42418 15.32045 -0.006226 -0.003642 0.005499 5.83325 8.48218 3.46283 -0.001280 0.014166 0.089626 5.69748 9.02149 10.85720 0.393218 -0.662178 0.539512 8.29882 8.29484 5.30974 0.010865 -0.016779 0.128688 8.13426 8.34294 12.78069 -0.007675 0.030603 0.005204 9.38840 3.79401 15.24756 0.050734 0.049362 -0.041797 5.26672 2.17416 15.29871 -0.014137 0.062289 0.109253 5.93918 4.82445 16.88724 0.043214 0.021804 0.112500 0.64439 0.17696 2.42622 -0.011076 -0.009121 -0.033596 0.74100 0.30869 10.27768 -0.124844 0.031838 -0.124287 2.88448 2.37469 6.29324 -0.005310 0.041921 -0.022583 2.96189 1.83306 12.94471 0.028087 0.031321 -0.032238 1.45151 2.64674 2.52576 0.006053 0.007286 -0.042365 1.46876 2.72366 9.72716 -0.026944 -0.088232 -0.051027 4.02164 4.79926 6.28100 0.008825 -0.111541 -0.061867 3.43300 4.30448 13.93452 -0.007851 -0.014322 0.061716 4.47974 3.03892 4.31776 0.057028 -0.021628 -0.052615 4.31661 3.68215 11.26569 -0.504811 -0.693235 1.298954 2.11706 4.27240 4.55941 -0.072659 0.018688 -0.056315 1.87580 3.95768 12.04696 0.012584 -0.014044 0.019806 2.55190 0.71329 8.35220 0.040735 0.000794 -0.028571 1.46280 0.71934 14.92447 -0.028310 -0.021419 -0.030655 0.08341 1.43866 7.87971 -0.020069 0.028429 -0.043691 8.73626 2.26212 15.42148 -0.045335 0.002972 0.023432 0.44175 5.09899 2.57529 0.004430 -0.002249 -0.020002 0.63773 5.16482 10.10864 -0.233160 0.116922 -0.337301 2.95125 7.26048 6.28911 -0.024517 0.084820 -0.070692 3.61126 6.70523 13.10991 -0.037159 0.021087 0.022434 1.56248 7.45987 2.50371 0.002043 -0.013105 -0.034665 1.35048 7.61258 9.66019 -0.023506 0.091192 0.073912 4.05657 9.69745 6.29069 0.017058 -0.063108 -0.044779 3.63584 9.20924 13.86131 0.038005 -0.169123 -0.053871 4.59099 7.91576 4.35308 0.063248 0.008249 -0.046039 4.23281 8.50859 11.33557 0.409604 0.281226 -0.523709 2.22236 9.13945 4.50719 -0.070030 0.020896 -0.058255 1.75999 8.46649 12.18067 0.110349 0.029170 0.063123 2.64685 5.65476 8.40204 0.020533 0.022146 -0.055187 0.22681 6.28753 7.66557 0.008467 0.046336 -0.052932 9.03600 5.29416 15.89049 -0.021492 0.027483 0.001698 5.38392 9.65427 2.45359 0.028675 -0.018994 -0.029736 5.55520 0.81078 10.34841 0.079769 -0.047895 0.248402 7.91224 1.92803 6.01403 -0.023941 0.064698 -0.030242 7.60545 1.96244 13.03699 -0.005744 0.037651 0.007152 6.28554 2.33641 2.54176 -0.006745 -0.006173 -0.034246 6.36658 3.19261 9.61539 0.062574 -0.052579 0.195653 8.51294 4.36385 6.64820 -0.005896 -0.108359 -0.090009 8.92889 4.19159 13.73317 -0.013159 0.016219 0.026540 9.44878 3.23774 4.36018 0.094135 -0.016608 -0.078602 9.16950 3.21020 11.41731 1.096462 -0.314408 -1.735187 6.92645 3.97821 4.56292 -0.071859 0.021836 -0.052774 6.82929 4.26321 12.05687 -0.005269 -0.004748 -0.003700 7.34095 0.97883 8.43504 -0.100197 0.031368 0.065181 6.48476 1.02345 15.30130 -0.016521 -0.015096 -0.007934 4.89956 1.84076 7.92183 0.037639 0.014859 0.052458 3.81883 1.47041 15.53462 0.023988 0.025171 0.000909 5.34721 4.79373 2.48188 0.013963 0.009162 -0.048421 5.67529 5.67096 10.26805 -0.189429 0.028977 -0.323454 7.99725 6.80777 5.89551 -0.018789 0.075954 -0.070525 8.02171 7.00950 13.76351 0.035302 0.013872 -0.061897 6.32564 7.19929 2.52386 0.009567 0.001274 -0.031466 6.26555 8.12359 9.63228 -0.019724 0.120497 -0.052460 8.61515 9.23336 6.60173 0.006265 -0.074794 -0.062235 8.57949 9.53950 13.93178 0.065831 -0.000634 -0.012174 9.54610 8.16156 4.28925 0.094627 -0.005290 -0.074663 9.07397 8.10290 11.39116 -1.000087 0.229705 2.063392 7.02883 8.89158 4.49465 -0.085952 0.052850 -0.077934 6.70206 8.84998 12.17054 -0.049898 0.008947 -0.048944 7.51065 6.08997 8.43386 0.002310 -0.015295 -0.032150 6.49952 5.66602 15.57820 0.025194 0.042725 0.020584 5.01577 6.66898 7.83504 -0.034347 0.015758 -0.084209 3.91528 5.99614 15.75103 -0.093111 0.121462 0.057604 5.41196 3.36116 16.38285 -0.048242 -0.164780 -0.129065 5.27392 2.70526 13.73397 -0.027656 0.010543 0.016045 8.13994 7.64894 16.39479 0.000209 0.001792 0.020429 1.17475 3.58664 15.74912 -0.008555 -0.026461 0.005601 1.52777 6.32437 14.58613 -0.021681 0.002336 -0.024545 7.19533 4.40734 17.88804 0.152285 -0.049670 0.061512 4.91080 5.62111 17.92866 0.147756 -0.073181 0.091387 0.95210 1.12076 2.52247 -0.000956 -0.003695 0.005188 1.89314 2.93082 1.70904 0.006793 -0.012041 0.018540 0.88183 5.99330 2.57623 -0.000540 -0.007616 0.010584 1.99364 7.70856 1.66965 0.001063 -0.009658 0.034044 5.71907 0.84666 2.54068 0.000985 -0.013113 -0.012544 6.66177 2.60193 1.68657 0.001559 -0.006225 0.023456 5.72170 5.71592 2.54705 0.005350 -0.006486 0.007987 6.71525 7.45201 1.67072 0.007653 -0.012509 0.030413 5.96045 2.25719 13.18991 0.024214 0.031320 -0.013446 0.78456 0.16162 14.49386 0.005629 0.018254 0.011230 7.51625 8.39163 16.32007 0.045751 0.017762 0.034515 1.43113 2.64084 15.77889 0.023556 0.027259 0.004095 1.05846 6.01902 15.38608 -0.048019 0.015138 -0.019430 7.91288 5.05489 17.97279 0.100955 -0.007769 -0.010866 5.24425 5.57042 18.84432 -0.018881 -0.048048 -0.167155 3.60148 6.48188 16.53145 0.006902 -0.064880 -0.139298 ----------------------------------------------------------------------------------- total drift: 0.024807 -0.034096 0.073245 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5072346880 eV energy without entropy= -846.6569900687 energy(sigma->0) = -846.55715315 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.992 0.507 2.130 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 0.636 1.032 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 2.083 27 0.617 0.981 0.519 2.116 28 0.597 0.883 0.425 1.905 29 0.622 0.953 0.472 2.047 30 0.623 0.968 0.489 2.080 31 0.617 0.939 0.463 2.019 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 2.991 0.006 4.236 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 4.233 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 4.259 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 4.217 93 1.230 3.008 0.005 4.243 94 1.240 2.982 0.010 4.232 95 1.228 3.000 0.004 4.232 96 1.247 2.977 0.011 4.234 97 1.244 2.953 0.011 4.208 98 1.246 2.956 0.011 4.213 99 1.244 2.961 0.011 4.216 100 1.245 2.953 0.011 4.209 101 1.248 2.942 0.011 4.200 102 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 0.153 0.006 0.000 0.159 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.14 239.30 16.11 363.54 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): 1071.539 User time (sec): 860.241 System time (sec): 211.299 Elapsed time (sec): 1072.054 Maximum memory used (kb): 950064. Average memory used (kb): N/A Minor page faults: 325234 Major page faults: 0 Voluntary context switches: 26199