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 08:35:33 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 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 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.351 0.538- 39 1.63 43 1.64 35 1.66 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 0.317 0.598 0.614- 39 1.62 51 1.63 99 1.63 94 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 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.813 0.657 0.653- 92 1.64 97 1.65 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 1.67 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.542 0.222 0.653- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.607 0.496 0.721- 95 1.64 101 1.66 92 1.66 100 1.68 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 0.305 0.190 0.553- 3 1.64 7 1.66 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.442 0.596- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.407 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 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 0.375 0.689 0.561- 14 1.61 10 1.63 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 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 0.182 0.866 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 0.925 0.541 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 0.782 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 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.667 0.103 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.149 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 0.825 0.718 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.520- 28 1.64 26 1.67 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.665 0.581 0.664- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.674- 117 0.95 10 1.64 95 0.552 0.346 0.698- 30 1.62 31 1.64 96 0.543 0.276 0.586- 110 0.98 30 1.65 97 0.832 0.782 0.700- 112 0.97 24 1.65 98 0.121 0.366 0.672- 113 0.98 29 1.63 99 0.159 0.649 0.623- 114 0.98 10 1.63 100 0.736 0.451 0.764- 115 0.97 31 1.68 101 0.505 0.580 0.765- 116 0.96 31 1.66 102 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 0.613 0.230 0.562- 96 0.98 111 0.082 0.017 0.619- 45 0.98 112 0.769 0.860 0.695- 97 0.97 113 0.147 0.269 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.518 0.768- 100 0.97 116 0.535 0.573 0.804- 101 0.96 117 0.370 0.669 0.706- 94 0.95 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 0.303927530 0.089923690 0.609488520 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341897060 0.351357580 0.537596590 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.317112090 0.597583520 0.614310420 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340284650 0.840968820 0.538938800 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811717440 0.123036340 0.617111150 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832701300 0.353752850 0.536200210 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812807130 0.657215350 0.653118590 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835426560 0.855638280 0.545357320 0.963900930 0.388316070 0.650681880 0.541693470 0.221854580 0.652615030 0.607033460 0.495660700 0.720688060 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305217710 0.189760400 0.553301030 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354977040 0.442345970 0.595770250 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192773360 0.406535690 0.514411440 0.261885800 0.073200270 0.356510000 0.151298380 0.073912380 0.636953810 0.008559350 0.147641230 0.336342060 0.895766940 0.231762340 0.658124410 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375066530 0.689173750 0.561495450 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373014870 0.944660770 0.591648000 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181506040 0.866483320 0.519783420 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925095020 0.541019310 0.678204650 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781657450 0.200586560 0.556129470 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916465420 0.429872450 0.586127450 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700685380 0.437207320 0.514730010 0.753356380 0.100451130 0.360046030 0.666871560 0.103447780 0.652600330 0.502812360 0.188906410 0.338139770 0.393837100 0.148603530 0.663250870 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.824914740 0.718368710 0.586775470 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.883600000 0.978741290 0.594033940 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688115630 0.908108910 0.519558280 0.770772090 0.624976230 0.359995680 0.665333480 0.580573670 0.664114500 0.514737690 0.684396840 0.334435130 0.401918550 0.616355960 0.674374910 0.552403950 0.345647310 0.698333070 0.542559620 0.276159260 0.585725010 0.831842880 0.782236420 0.699694070 0.120739950 0.366114050 0.672377850 0.159224930 0.649147640 0.623413770 0.735764030 0.451307540 0.764359650 0.504950240 0.580408130 0.765093390 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 0.613255410 0.230419800 0.562499410 0.081585240 0.016913890 0.618671940 0.769425270 0.859602650 0.695426790 0.146866100 0.268828880 0.673425160 0.109169140 0.617051690 0.656932570 0.809576970 0.517758410 0.767596820 0.535490430 0.573137340 0.803823130 0.369957770 0.668807200 0.706042970 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 0.30392753 0.08992369 0.60948852 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34189706 0.35135758 0.53759659 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31711209 0.59758352 0.61431042 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34028465 0.84096882 0.53893880 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81171744 0.12303634 0.61711115 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83270130 0.35375285 0.53620021 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81280713 0.65721535 0.65311859 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83542656 0.85563828 0.54535732 0.96390093 0.38831607 0.65068188 0.54169347 0.22185458 0.65261503 0.60703346 0.49566070 0.72068806 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30521771 0.18976040 0.55330103 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35497704 0.44234597 0.59577025 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19277336 0.40653569 0.51441144 0.26188580 0.07320027 0.35651000 0.15129838 0.07391238 0.63695381 0.00855935 0.14764123 0.33634206 0.89576694 0.23176234 0.65812441 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37506653 0.68917375 0.56149545 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37301487 0.94466077 0.59164800 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18150604 0.86648332 0.51978342 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92509502 0.54101931 0.67820465 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78165745 0.20058656 0.55612947 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91646542 0.42987245 0.58612745 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70068538 0.43720732 0.51473001 0.75335638 0.10045113 0.36004603 0.66687156 0.10344778 0.65260033 0.50281236 0.18890641 0.33813977 0.39383710 0.14860353 0.66325087 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82491474 0.71836871 0.58677547 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88360000 0.97874129 0.59403394 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68811563 0.90810891 0.51955828 0.77077209 0.62497623 0.35999568 0.66533348 0.58057367 0.66411450 0.51473769 0.68439684 0.33443513 0.40191855 0.61635596 0.67437491 0.55240395 0.34564731 0.69833307 0.54255962 0.27615926 0.58572501 0.83184288 0.78223642 0.69969407 0.12073995 0.36611405 0.67237785 0.15922493 0.64914764 0.62341377 0.73576403 0.45130754 0.76435965 0.50495024 0.58040813 0.76509339 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 0.61325541 0.23041980 0.56249941 0.08158524 0.01691389 0.61867194 0.76942527 0.85960265 0.69542679 0.14686610 0.26882888 0.67342516 0.10916914 0.61705169 0.65693257 0.80957697 0.51775841 0.76759682 0.53549043 0.57313734 0.80382313 0.36995777 0.66880720 0.70604297 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96156711 0.87624521 14.27890201 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33155436 3.42374069 12.59464088 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.09004168 5.82304505 14.39186794 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31584252 8.19466929 12.62608575 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90963448 1.19890547 14.45748255 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11410793 3.44708097 12.56192694 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92025277 6.40411668 15.30105333 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14066374 8.33761320 12.77645678 9.39255911 3.78387605 15.24396687 5.27843451 2.16182202 15.28925609 5.91512828 4.82987647 16.88404925 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97413904 1.84908606 12.96255947 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45900987 4.31036068 13.95751477 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87844531 3.96141385 12.05146660 2.55189904 0.71328685 8.35220220 1.47429983 0.72022588 14.92235004 0.08340505 1.43866339 7.87971415 8.72863971 2.25836640 15.41832808 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65476829 6.71552956 13.15453572 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63477626 9.20507683 13.86094002 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76865294 8.44329074 12.17731963 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01442191 5.27186528 15.88876151 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61672032 1.95457963 13.02882326 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93033232 4.18881471 13.73160634 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82770256 4.26028803 12.05892996 7.34094564 0.97882796 8.43504318 6.49820988 1.00802827 15.28891170 4.89956454 1.84076451 7.92183033 3.83767473 1.44804035 15.53842914 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.03823320 7.00001459 13.74678794 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.61008115 9.53716833 13.91683706 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70521890 8.84890381 12.17204513 7.51064989 6.08996838 8.43386359 6.48322234 5.65729562 15.55866199 5.01576877 6.66898182 7.83503921 3.91642297 6.00596971 15.79903959 5.38280086 3.36809800 16.36032370 5.28687456 2.69098420 13.72217810 8.10574321 7.62236199 16.39220877 1.17652871 3.56753246 15.75225311 1.55153867 6.32550233 14.60513831 7.16952015 4.39768509 17.90717329 4.92039672 5.65568255 17.92436311 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 5.97575696 2.24528427 13.17805618 0.79499269 0.16481436 14.49404824 7.49752605 8.37624329 16.29223630 1.43111028 2.61955463 15.77678915 1.06377903 6.01274912 15.39040603 7.88877706 5.04520363 17.98301267 5.21799011 5.58483364 18.83171107 3.60498690 6.51707138 16.54094877 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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) : 0.4236944E+04 (-0.2386342E+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 = 46073.10217342 -Hartree energ DENC = -76178.81070587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98631201 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00109065 eigenvalues EBANDS = -1930.39271317 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.94389215 eV energy without entropy = 4236.94498279 energy(sigma->0) = 4236.94425570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4665260E+04 (-0.4566348E+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 = 46073.10217342 -Hartree energ DENC = -76178.81070587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98631201 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00918105 eigenvalues EBANDS = -6595.66329350 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.31641650 eV energy without entropy = -428.32559754 energy(sigma->0) = -428.31947685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5145775E+03 (-0.5123912E+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 = 46073.10217342 -Hartree energ DENC = -76178.81070587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98631201 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13433888 eigenvalues EBANDS = -7110.36597872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.89394388 eV energy without entropy = -943.02828276 energy(sigma->0) = -942.93872351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225070E+02 (-0.1220558E+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 = 46073.10217342 -Hartree energ DENC = -76178.81070587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98631201 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14148648 eigenvalues EBANDS = -7122.62382192 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.14463949 eV energy without entropy = -955.28612596 energy(sigma->0) = -955.19180165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4032670E+00 (-0.4027500E+00) number of electron 560.0000532 magnetization augmentation part 51.8959155 magnetization Broyden mixing: rms(total) = 0.81237E+01 rms(broyden)= 0.81181E+01 rms(prec ) = 0.84364E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -76178.81070587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98631201 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14014740 eigenvalues EBANDS = -7123.02574990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.54790653 eV energy without entropy = -955.68805393 energy(sigma->0) = -955.59462233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1080172E+03 (-0.4712700E+02) number of electron 560.0000444 magnetization augmentation part 42.2558073 magnetization Broyden mixing: rms(total) = 0.37644E+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= 1.1324 1.1324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -77505.65698269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.85088671 PAW double counting = 45880.48513133 -45483.86003861 entropy T*S EENTRO = 0.09145088 eigenvalues EBANDS = -5748.26046902 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.53067699 eV energy without entropy = -847.62212787 energy(sigma->0) = -847.56116062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.6404251E+00 (-0.1475801E+01) number of electron 560.0000442 magnetization augmentation part 41.5692183 magnetization Broyden mixing: rms(total) = 0.14808E+01 rms(broyden)= 0.14805E+01 rms(prec ) = 0.15095E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2513 1.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -77724.14870622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.99314494 PAW double counting = 65448.64244778 -65051.69985405 entropy T*S EENTRO = 0.12244100 eigenvalues EBANDS = -5540.61906974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89025187 eV energy without entropy = -847.01269287 energy(sigma->0) = -846.93106554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3104187E+00 (-0.1449994E+00) number of electron 560.0000447 magnetization augmentation part 41.7636972 magnetization Broyden mixing: rms(total) = 0.61081E+00 rms(broyden)= 0.61070E+00 rms(prec ) = 0.63196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 1.0741 1.0741 2.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -77825.04255056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10869433 PAW double counting = 75915.23891769 -75518.30484166 entropy T*S EENTRO = 0.08141310 eigenvalues EBANDS = -5443.48081047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57983314 eV energy without entropy = -846.66124624 energy(sigma->0) = -846.60697084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3849 total energy-change (2. order) : 0.8324946E-02 (-0.8815475E-01) number of electron 560.0000443 magnetization augmentation part 41.7373833 magnetization Broyden mixing: rms(total) = 0.18650E+00 rms(broyden)= 0.18612E+00 rms(prec ) = 0.20488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.4666 1.1093 1.1093 0.6889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -77944.49125508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.97324563 PAW double counting = 82575.91606293 -82179.46129845 entropy T*S EENTRO = 0.06310498 eigenvalues EBANDS = -5328.39071261 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57150820 eV energy without entropy = -846.63461317 energy(sigma->0) = -846.59254319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.7384012E-01 (-0.2551729E-01) number of electron 560.0000445 magnetization augmentation part 41.6977001 magnetization Broyden mixing: rms(total) = 0.13360E+00 rms(broyden)= 0.13346E+00 rms(prec ) = 0.15195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 2.5059 1.1421 1.1421 0.7471 0.7471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -77976.04319037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04048791 PAW double counting = 83216.08242083 -82819.71208669 entropy T*S EENTRO = 0.09020315 eigenvalues EBANDS = -5297.77484732 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49766807 eV energy without entropy = -846.58787123 energy(sigma->0) = -846.52773579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.2549388E-01 (-0.1481337E-01) number of electron 560.0000443 magnetization augmentation part 41.6840640 magnetization Broyden mixing: rms(total) = 0.14662E+00 rms(broyden)= 0.14589E+00 rms(prec ) = 0.16396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 2.5536 1.1509 1.1509 0.7357 0.7357 0.4431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -77992.38416177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29026833 PAW double counting = 83059.62118704 -82663.22006473 entropy T*S EENTRO = 0.12294558 eigenvalues EBANDS = -5281.72169305 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47217419 eV energy without entropy = -846.59511978 energy(sigma->0) = -846.51315606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3786 total energy-change (2. order) : 0.1542321E-01 (-0.5216854E-02) number of electron 560.0000444 magnetization augmentation part 41.6831430 magnetization Broyden mixing: rms(total) = 0.11053E+00 rms(broyden)= 0.10976E+00 rms(prec ) = 0.13945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 2.5556 1.2469 1.1047 0.8429 0.8429 0.4104 0.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -77995.47894892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45352035 PAW double counting = 83114.18126587 -82717.76821330 entropy T*S EENTRO = 0.12978932 eigenvalues EBANDS = -5278.79350871 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45675098 eV energy without entropy = -846.58654030 energy(sigma->0) = -846.50001409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.1623551E-01 (-0.5655118E-02) number of electron 560.0000445 magnetization augmentation part 41.6826639 magnetization Broyden mixing: rms(total) = 0.67748E-01 rms(broyden)= 0.67400E-01 rms(prec ) = 0.80346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0282 2.5559 1.6368 1.0214 0.9046 0.7549 0.7549 0.3606 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78000.39256087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48998958 PAW double counting = 83008.02830025 -82611.59553349 entropy T*S EENTRO = 0.13084155 eigenvalues EBANDS = -5273.92089688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44051547 eV energy without entropy = -846.57135701 energy(sigma->0) = -846.48412931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.5175421E-02 (-0.3743474E-02) number of electron 560.0000444 magnetization augmentation part 41.6744309 magnetization Broyden mixing: rms(total) = 0.49498E-01 rms(broyden)= 0.48948E-01 rms(prec ) = 0.60506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 2.5270 2.2696 1.0293 1.0293 0.8069 0.7645 0.7645 0.2827 0.2827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78017.94624116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66046590 PAW double counting = 82685.62264058 -82289.14376483 entropy T*S EENTRO = 0.13844122 eigenvalues EBANDS = -5256.58622616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43534004 eV energy without entropy = -846.57378126 energy(sigma->0) = -846.48148712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.1216919E-02 (-0.1697283E-02) number of electron 560.0000446 magnetization augmentation part 41.6760658 magnetization Broyden mixing: rms(total) = 0.72309E-01 rms(broyden)= 0.72057E-01 rms(prec ) = 0.88079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0428 2.5320 2.2914 1.0338 1.0338 0.8815 0.8815 0.6896 0.5144 0.2850 0.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78033.53305667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74948240 PAW double counting = 82412.37501153 -82015.83354344 entropy T*S EENTRO = 0.13964399 eigenvalues EBANDS = -5241.15100535 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43412313 eV energy without entropy = -846.57376712 energy(sigma->0) = -846.48067112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3930 total energy-change (2. order) : 0.4149000E-02 (-0.1691680E-02) number of electron 560.0000444 magnetization augmentation part 41.6763360 magnetization Broyden mixing: rms(total) = 0.39576E-01 rms(broyden)= 0.38998E-01 rms(prec ) = 0.47296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 2.5567 2.5567 1.0529 1.0529 0.8859 0.8859 0.7696 0.7696 0.3128 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78039.72468429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77265159 PAW double counting = 82397.80201519 -82001.25356968 entropy T*S EENTRO = 0.14471618 eigenvalues EBANDS = -5234.99044753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42997413 eV energy without entropy = -846.57469031 energy(sigma->0) = -846.47821285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.3183970E-03 (-0.1022154E-02) number of electron 560.0000445 magnetization augmentation part 41.6775661 magnetization Broyden mixing: rms(total) = 0.28122E-01 rms(broyden)= 0.28014E-01 rms(prec ) = 0.38017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0385 2.7427 2.5427 1.0943 1.0943 0.9509 0.9509 0.7353 0.7353 0.7509 0.2781 0.2781 0.3090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78048.52552717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81482441 PAW double counting = 82329.37284327 -81932.80384328 entropy T*S EENTRO = 0.14367793 eigenvalues EBANDS = -5226.25161208 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43029252 eV energy without entropy = -846.57397045 energy(sigma->0) = -846.47818517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.7920799E-03 (-0.3601264E-03) number of electron 560.0000445 magnetization augmentation part 41.6785444 magnetization Broyden mixing: rms(total) = 0.28384E-01 rms(broyden)= 0.28327E-01 rms(prec ) = 0.34548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0307 2.8106 2.5580 1.1440 1.1440 1.0435 1.0435 0.8110 0.8110 0.6852 0.4867 0.2763 0.2763 0.3091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78056.25310883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84438447 PAW double counting = 82323.76716828 -81927.18787174 entropy T*S EENTRO = 0.14442883 eigenvalues EBANDS = -5218.56543002 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43108460 eV energy without entropy = -846.57551343 energy(sigma->0) = -846.47922755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1345666E-02 (-0.3090896E-03) number of electron 560.0000445 magnetization augmentation part 41.6786487 magnetization Broyden mixing: rms(total) = 0.10335E-01 rms(broyden)= 0.10137E-01 rms(prec ) = 0.13671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0838 3.0658 2.5714 1.6294 1.0987 1.0987 1.0922 0.8417 0.8417 0.9064 0.5774 0.5774 0.2760 0.2760 0.3202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78062.78211500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86486024 PAW double counting = 82346.90334581 -81950.32281712 entropy T*S EENTRO = 0.14609775 eigenvalues EBANDS = -5212.06114636 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43243027 eV energy without entropy = -846.57852802 energy(sigma->0) = -846.48112952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3660773E-02 (-0.1161657E-03) number of electron 560.0000444 magnetization augmentation part 41.6781558 magnetization Broyden mixing: rms(total) = 0.67901E-02 rms(broyden)= 0.67358E-02 rms(prec ) = 0.92710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1812 3.8396 2.5946 2.3159 1.2048 1.2048 1.0575 1.0575 0.8289 0.8289 0.7607 0.5770 0.5770 0.3188 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78070.37677409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88930753 PAW double counting = 82371.70625984 -81975.12527105 entropy T*S EENTRO = 0.14707821 eigenvalues EBANDS = -5204.49603589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43609104 eV energy without entropy = -846.58316925 energy(sigma->0) = -846.48511711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3378459E-02 (-0.5666299E-04) number of electron 560.0000445 magnetization augmentation part 41.6772283 magnetization Broyden mixing: rms(total) = 0.55469E-02 rms(broyden)= 0.55394E-02 rms(prec ) = 0.67484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 4.4052 2.5785 2.3672 1.2985 1.2985 0.8361 0.8361 1.0170 1.0170 0.8881 0.8881 0.5472 0.5472 0.3190 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78076.08800234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90747050 PAW double counting = 82393.58722321 -81997.00902868 entropy T*S EENTRO = 0.14733746 eigenvalues EBANDS = -5198.80381406 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43946950 eV energy without entropy = -846.58680696 energy(sigma->0) = -846.48858199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1383808E-02 (-0.2332573E-04) number of electron 560.0000445 magnetization augmentation part 41.6771183 magnetization Broyden mixing: rms(total) = 0.46971E-02 rms(broyden)= 0.46909E-02 rms(prec ) = 0.57057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 4.7784 2.6492 2.3347 1.3819 1.3819 1.0405 1.0405 0.8636 0.8636 0.8369 0.8369 0.8415 0.5479 0.5479 0.3190 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78078.43772260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91212289 PAW double counting = 82397.06123971 -82000.48296204 entropy T*S EENTRO = 0.14733364 eigenvalues EBANDS = -5196.46020932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44085331 eV energy without entropy = -846.58818695 energy(sigma->0) = -846.48996452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) :-0.7927067E-03 (-0.7345816E-05) number of electron 560.0000445 magnetization augmentation part 41.6770104 magnetization Broyden mixing: rms(total) = 0.32927E-02 rms(broyden)= 0.32844E-02 rms(prec ) = 0.39694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 5.5849 2.6773 2.5057 1.6166 1.6166 1.0658 1.0658 1.0659 1.0659 0.8388 0.8388 0.8108 0.8108 0.5435 0.5435 0.3190 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78079.48844782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91167832 PAW double counting = 82397.18396822 -82000.60651218 entropy T*S EENTRO = 0.14732479 eigenvalues EBANDS = -5195.40900176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44164602 eV energy without entropy = -846.58897080 energy(sigma->0) = -846.49075428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.8164107E-03 (-0.7395705E-05) number of electron 560.0000445 magnetization augmentation part 41.6769805 magnetization Broyden mixing: rms(total) = 0.14489E-02 rms(broyden)= 0.14366E-02 rms(prec ) = 0.17771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 6.1049 2.7482 2.4628 1.5756 1.5756 1.1130 1.1130 0.8400 0.8400 1.0802 1.0802 0.8614 0.8614 0.8506 0.5450 0.5450 0.2761 0.2761 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78080.69110610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91222608 PAW double counting = 82401.30822203 -82004.73170998 entropy T*S EENTRO = 0.14729655 eigenvalues EBANDS = -5194.20673542 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44246243 eV energy without entropy = -846.58975897 energy(sigma->0) = -846.49156127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2536986E-03 (-0.1979661E-05) number of electron 560.0000445 magnetization augmentation part 41.6769143 magnetization Broyden mixing: rms(total) = 0.87162E-03 rms(broyden)= 0.85885E-03 rms(prec ) = 0.10843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 6.7118 2.9431 2.5202 1.8728 1.8728 1.1266 1.1266 1.1829 1.1829 0.8411 0.8411 0.8683 0.8683 0.9011 0.7033 0.5459 0.5459 0.2761 0.2761 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78081.04316703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91232115 PAW double counting = 82400.80175373 -82004.22559622 entropy T*S EENTRO = 0.14733549 eigenvalues EBANDS = -5193.85470765 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44271612 eV energy without entropy = -846.59005162 energy(sigma->0) = -846.49182796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.2000589E-03 (-0.1333752E-05) number of electron 560.0000445 magnetization augmentation part 41.6768826 magnetization Broyden mixing: rms(total) = 0.77438E-03 rms(broyden)= 0.77097E-03 rms(prec ) = 0.89106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 7.2040 3.0290 2.4928 1.9846 1.7005 1.7005 1.1068 1.1068 1.0407 1.0407 0.8412 0.8412 0.8804 0.8804 0.7436 0.7436 0.5451 0.5451 0.2761 0.2761 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78081.28481167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91223066 PAW double counting = 82401.87475128 -82005.29902461 entropy T*S EENTRO = 0.14731487 eigenvalues EBANDS = -5193.61272111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44291618 eV energy without entropy = -846.59023105 energy(sigma->0) = -846.49202114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8647204E-04 (-0.5173694E-06) number of electron 560.0000445 magnetization augmentation part 41.6768903 magnetization Broyden mixing: rms(total) = 0.48878E-03 rms(broyden)= 0.48792E-03 rms(prec ) = 0.59266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 7.5563 3.2926 2.5717 2.2398 1.4557 1.4557 1.2785 1.2785 0.8408 0.8408 1.0761 1.0761 0.9857 0.9226 0.9226 0.7504 0.7504 0.5452 0.5452 0.2761 0.2761 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78081.40871420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91209160 PAW double counting = 82400.54766416 -82003.97176282 entropy T*S EENTRO = 0.14726747 eigenvalues EBANDS = -5193.48889327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44300266 eV energy without entropy = -846.59027013 energy(sigma->0) = -846.49209181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4078355E-04 (-0.4896427E-06) number of electron 560.0000445 magnetization augmentation part 41.6769422 magnetization Broyden mixing: rms(total) = 0.32740E-03 rms(broyden)= 0.32552E-03 rms(prec ) = 0.37534E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 7.8128 3.8064 2.4841 2.2475 2.2475 1.2772 1.2772 1.1502 1.1502 1.1284 0.8395 0.8395 0.9710 0.9710 0.9052 0.8256 0.8256 0.7271 0.5454 0.5454 0.2761 0.2761 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78081.43095103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91173729 PAW double counting = 82400.44941254 -82003.87338230 entropy T*S EENTRO = 0.14720366 eigenvalues EBANDS = -5193.46640801 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44304344 eV energy without entropy = -846.59024710 energy(sigma->0) = -846.49211132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1991465E-04 (-0.2391725E-06) number of electron 560.0000445 magnetization augmentation part 41.6769358 magnetization Broyden mixing: rms(total) = 0.25876E-03 rms(broyden)= 0.25732E-03 rms(prec ) = 0.30512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 7.9719 4.0987 2.7235 2.4719 1.6404 1.6404 1.6382 1.1162 1.1162 0.8403 0.8403 0.9688 0.9688 1.0998 1.0216 0.8565 0.8565 0.7303 0.7303 0.5453 0.5453 0.2761 0.2761 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78081.41488333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91171777 PAW double counting = 82400.41054464 -82003.83446923 entropy T*S EENTRO = 0.14718262 eigenvalues EBANDS = -5193.48250023 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44306335 eV energy without entropy = -846.59024598 energy(sigma->0) = -846.49212423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3789188E-05 (-0.1051885E-06) number of electron 560.0000445 magnetization augmentation part 41.6769358 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.10217342 -Hartree energ DENC = -78081.41023975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91174523 PAW double counting = 82400.22399182 -82003.64786201 entropy T*S EENTRO = 0.14715881 eigenvalues EBANDS = -5193.48720566 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44306714 eV energy without entropy = -846.59022595 energy(sigma->0) = -846.49212008 -------------------------------------------------------------------------------------------------------- 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 -90.0965 2 -90.1102 3 -90.1051 4 -89.9151 5 -89.9707 6 -90.1026 7 -90.2869 8 -90.0417 9 -90.0636 10 -89.6848 11 -89.9147 12 -90.2389 13 -90.1005 14 -90.0649 15 -90.2237 16 -90.0695 17 -90.9791 18 -89.9186 19 -90.1870 20 -90.0700 21 -90.2622 22 -90.0163 23 -89.9946 24 -90.5403 25 -89.9197 26 -90.3460 27 -90.0810 28 -91.0846 29 -90.6282 30 -90.4597 31 -90.2459 32 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-803.76313 -794.96164 -779.25941 -9.35719 -1.24191 -3.81022 augment 337.27404 331.04762 328.72521 -0.34188 0.39884 3.01043 Kinetic 10562.79899 10463.29570 10425.35510 -7.32584 4.92839 45.13156 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.1061374 -25.0923557 -41.2291604 7.3976268 0.4189195 1.2735667 in kB -11.6003108 -18.0725593 -29.6949579 5.3280789 0.3017233 0.9172758 external PRESSURE = -19.7892760 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 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-.631E+01 -.537E+01 -.771E+00 0.517E-04 -.712E-04 0.526E-04 -.872E+01 -.890E+01 -.199E+03 0.116E+02 0.827E+01 0.208E+03 -.253E+01 0.512E+00 -.835E+01 -.842E-04 -.572E-04 -.121E-03 0.449E+02 -.726E+02 -.205E+03 -.479E+02 0.777E+02 0.213E+03 0.266E+01 -.468E+01 -.713E+01 0.191E-04 -.528E-04 0.886E-04 ----------------------------------------------------------------------------------------------- -.956E+02 -.808E+02 0.492E+02 0.668E-12 0.313E-12 -.156E-11 0.957E+02 0.808E+02 -.492E+02 -.217E-04 -.236E-02 0.376E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.033302 0.051883 0.015181 3.58959 1.21708 7.20073 -0.065895 -0.050011 0.029133 2.96157 0.87625 14.27890 0.033470 -0.103479 -0.031283 0.92656 3.88259 3.51145 -0.025964 -0.002273 0.086196 0.85831 3.73111 10.84176 -0.118325 0.303803 -0.580239 3.37277 3.62283 5.36114 0.017665 0.008463 0.075191 3.33155 3.42374 12.59464 0.029156 -0.134837 -0.165686 1.20356 6.15965 8.95365 -0.042229 -0.133490 0.099294 3.64701 6.09212 7.18926 0.028954 0.015490 0.111806 3.09004 5.82305 14.39187 0.143193 0.002943 0.652120 1.05408 8.74028 3.43899 0.014744 0.001716 0.095446 0.80825 8.54511 10.86511 0.261558 -0.091270 -0.072557 3.45220 8.50379 5.35799 -0.002159 -0.042602 0.095268 3.31584 8.19467 12.62609 0.045918 0.255089 -0.195975 6.03615 1.69686 9.06506 0.065664 -0.088492 -0.227428 8.42030 0.97298 7.22532 0.077651 0.002178 0.000140 7.90963 1.19891 14.45748 -0.048870 -0.012220 0.052884 5.76205 3.60490 3.48479 0.011394 0.020860 0.082524 5.79472 4.14746 10.80471 -0.189421 0.868599 -0.272355 8.20043 3.39586 5.38124 0.033629 -0.003002 0.100063 8.11411 3.44708 12.56193 0.002570 0.030301 -0.038235 6.10805 6.62384 9.02796 -0.052107 -0.070041 0.106097 8.48264 5.90085 7.15209 -0.005972 0.032113 0.087588 7.92025 6.40412 15.30105 -0.216124 0.064578 0.159784 5.83325 8.48218 3.46283 -0.000352 0.014793 0.089161 5.69748 9.02149 10.85720 0.403133 -0.676950 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-0.114764 0.031229 0.078324 0.08341 1.43866 7.87971 -0.023445 0.023090 -0.035653 8.72864 2.25837 15.41833 0.055082 0.007025 0.021904 0.44175 5.09899 2.57529 0.004654 -0.002194 -0.020090 0.63773 5.16482 10.10864 -0.228857 0.108234 -0.320934 2.95125 7.26048 6.28911 -0.023632 0.083940 -0.069473 3.65477 6.71553 13.15454 -0.023296 -0.011804 -0.235387 1.56248 7.45987 2.50371 0.002156 -0.013259 -0.035005 1.35048 7.61258 9.66019 -0.037349 0.087112 0.045818 4.05657 9.69745 6.29069 0.017411 -0.063300 -0.044455 3.63478 9.20508 13.86094 -0.001430 -0.003634 -0.014421 4.59099 7.91576 4.35308 0.062272 0.007991 -0.045152 4.23281 8.50859 11.33557 0.314444 0.181860 -0.354720 2.22236 9.13945 4.50719 -0.069555 0.020626 -0.057711 1.76865 8.44329 12.17732 0.006919 0.011928 0.039823 2.64685 5.65476 8.40204 0.023158 0.021434 -0.053238 0.22681 6.28753 7.66557 0.005098 0.042923 -0.052525 9.01442 5.27187 15.88876 0.138608 0.087586 0.056656 5.38392 9.65427 2.45359 0.028335 -0.019031 -0.029572 5.55520 0.81078 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-0.540282 0.95210 1.12076 2.52247 -0.001295 -0.003923 0.005255 1.89314 2.93082 1.70904 0.006474 -0.012031 0.018869 0.88183 5.99330 2.57623 -0.000965 -0.007912 0.010657 1.99364 7.70856 1.66965 0.000767 -0.009553 0.034310 5.71907 0.84666 2.54068 0.000768 -0.013363 -0.012544 6.66177 2.60193 1.68657 0.001310 -0.006218 0.023591 5.72170 5.71592 2.54705 0.005183 -0.006633 0.007926 6.71525 7.45201 1.67072 0.007382 -0.012529 0.030468 5.97576 2.24528 13.17806 -0.031629 0.020226 0.006145 0.79499 0.16481 14.49405 -0.045197 -0.029395 -0.025751 7.49753 8.37624 16.29224 0.067182 -0.028352 0.049065 1.43111 2.61955 15.77679 -0.015432 0.073729 -0.000613 1.06378 6.01275 15.39041 0.007426 0.007545 -0.017713 7.88878 5.04520 17.98301 0.105686 0.001264 -0.007625 5.21799 5.58483 18.83171 0.307879 -0.120479 0.706898 3.60499 6.51707 16.54095 -0.309024 0.429169 0.579283 ----------------------------------------------------------------------------------- total drift: 0.052228 -0.035358 0.075860 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4430671427 eV energy without entropy= -846.5902259496 energy(sigma->0) = -846.49212008 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.991 0.508 2.130 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.529 2.146 6 0.619 0.975 0.509 2.103 7 0.606 0.927 0.471 2.005 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 2.129 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.974 0.508 2.102 14 0.627 0.999 0.528 2.154 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.519 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.931 0.456 2.004 25 0.629 0.983 0.501 2.112 26 0.615 0.964 0.501 2.080 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.914 29 0.623 0.955 0.473 2.051 30 0.623 0.964 0.486 2.073 31 0.614 0.928 0.453 1.995 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.975 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.000 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.235 2.975 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.002 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.239 2.973 0.010 4.222 46 1.230 3.006 0.005 4.241 47 1.236 2.962 0.006 4.204 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 2.996 0.006 4.241 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.955 0.006 4.202 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 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 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.951 0.006 4.198 77 1.231 3.006 0.005 4.241 78 1.243 2.973 0.007 4.224 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 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.006 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.979 0.004 4.213 91 1.231 3.009 0.005 4.245 92 1.239 2.966 0.006 4.211 93 1.230 3.008 0.005 4.243 94 1.240 2.988 0.010 4.238 95 1.227 2.996 0.004 4.228 96 1.247 2.976 0.011 4.233 97 1.244 2.951 0.011 4.206 98 1.246 2.954 0.011 4.211 99 1.243 2.964 0.010 4.218 100 1.246 2.944 0.011 4.200 101 1.248 2.955 0.012 4.215 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.159 0.006 0.000 0.165 117 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 108.14 239.29 16.09 363.51 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1089.650 User time (sec): 875.493 System time (sec): 214.157 Elapsed time (sec): 1090.401 Maximum memory used (kb): 948540. Average memory used (kb): N/A Minor page faults: 329953 Major page faults: 0 Voluntary context switches: 25247