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 2025.06.30 20:52:41 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 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 0.341 0.350 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 0.319 0.597 0.615- 39 1.63 99 1.63 51 1.64 94 1.67 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 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 0.813 0.122 0.617- 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 1.57 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 0.817 0.657 0.653- 97 1.64 92 1.64 82 1.66 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 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.545 0.215 0.653- 95 1.60 78 1.62 96 1.64 76 1.67 31 0.616 0.488 0.717- 100 1.62 95 1.63 92 1.64 101 1.96 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 0.307 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 0.354 0.441 0.595- 10 1.63 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.192 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.075 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.688 0.561- 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 0.372 0.943 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.182 0.867 0.520- 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 0.933 0.545 0.677- 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 0.200 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 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 0.668 0.096 0.651- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.62 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 0.826 0.719 0.587- 28 1.66 24 1.66 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.674 0.570 0.661- 24 1.64 31 1.64 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.399 0.618 0.677- 117 1.09 10 1.67 95 0.568 0.333 0.699- 30 1.60 31 1.63 96 0.544 0.276 0.587- 110 0.98 30 1.64 97 0.831 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.161 0.650 0.623- 114 0.98 10 1.63 100 0.741 0.445 0.759- 115 0.96 31 1.62 101 0.502 0.593 0.771- 116 1.05 31 1.96 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.614 0.232 0.563- 96 0.98 111 0.081 0.018 0.619- 45 0.98 112 0.770 0.860 0.695- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.109 0.616 0.655- 99 0.98 115 0.818 0.503 0.767- 100 0.96 116 0.543 0.565 0.810- 101 1.05 117 0.368 0.691 0.710- 94 1.09 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 0.304167270 0.089257970 0.609311280 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.340976700 0.349808490 0.537081710 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.319284830 0.597045550 0.614848290 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340355550 0.840781850 0.538809720 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812749500 0.121681110 0.616541940 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832805760 0.353605540 0.536150200 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.816594910 0.657463210 0.652507600 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835708790 0.856244520 0.545098800 0.964654320 0.388423420 0.650577350 0.544837030 0.215472020 0.652536150 0.615567940 0.488284880 0.717116350 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.306503200 0.188193230 0.552800100 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354394550 0.440740660 0.595400390 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192427000 0.406012960 0.514402960 0.261885800 0.073200270 0.356510000 0.151046880 0.074789320 0.636949400 0.008559350 0.147641230 0.336342060 0.896069610 0.231060190 0.657666650 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374884790 0.687972600 0.560524960 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372431100 0.943184060 0.592020570 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181541640 0.867389450 0.519756980 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.932766660 0.544692400 0.677189360 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781574390 0.200260740 0.555813960 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915518510 0.429820920 0.586283180 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700612080 0.436883770 0.514697710 0.753356380 0.100451130 0.360046030 0.668114160 0.096013820 0.651346840 0.502812360 0.188906410 0.338139770 0.394835330 0.148302820 0.663179020 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.825858910 0.719034490 0.586565910 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885597020 0.978380440 0.593394610 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688164970 0.908427300 0.519433070 0.770772090 0.624976230 0.359995680 0.674209530 0.570468710 0.661154780 0.514737690 0.684396840 0.334435130 0.399442700 0.617651410 0.677399050 0.567755660 0.333230410 0.699414580 0.544293390 0.275680530 0.586990160 0.830904740 0.781633780 0.699146760 0.120857130 0.365095830 0.672166760 0.161397650 0.649807350 0.622647990 0.740820260 0.444716760 0.758527580 0.502243670 0.592957920 0.770706070 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 0.613966920 0.232185860 0.562673600 0.081435670 0.017704560 0.618520120 0.769636110 0.859830920 0.695323490 0.146235820 0.267740210 0.673055430 0.109356310 0.616374190 0.655454510 0.818073540 0.502620210 0.766918800 0.542857730 0.565079240 0.810491020 0.368272650 0.690640940 0.710037160 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 0.30416727 0.08925797 0.60931128 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34097670 0.34980849 0.53708171 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31928483 0.59704555 0.61484829 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34035555 0.84078185 0.53880972 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81274950 0.12168111 0.61654194 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83280576 0.35360554 0.53615020 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81659491 0.65746321 0.65250760 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83570879 0.85624452 0.54509880 0.96465432 0.38842342 0.65057735 0.54483703 0.21547202 0.65253615 0.61556794 0.48828488 0.71711635 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30650320 0.18819323 0.55280010 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35439455 0.44074066 0.59540039 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19242700 0.40601296 0.51440296 0.26188580 0.07320027 0.35651000 0.15104688 0.07478932 0.63694940 0.00855935 0.14764123 0.33634206 0.89606961 0.23106019 0.65766665 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37488479 0.68797260 0.56052496 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37243110 0.94318406 0.59202057 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18154164 0.86738945 0.51975698 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93276666 0.54469240 0.67718936 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78157439 0.20026074 0.55581396 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91551851 0.42982092 0.58628318 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70061208 0.43688377 0.51469771 0.75335638 0.10045113 0.36004603 0.66811416 0.09601382 0.65134684 0.50281236 0.18890641 0.33813977 0.39483533 0.14830282 0.66317902 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82585891 0.71903449 0.58656591 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88559702 0.97838044 0.59339461 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68816497 0.90842730 0.51943307 0.77077209 0.62497623 0.35999568 0.67420953 0.57046871 0.66115478 0.51473769 0.68439684 0.33443513 0.39944270 0.61765141 0.67739905 0.56775566 0.33323041 0.69941458 0.54429339 0.27568053 0.58699016 0.83090474 0.78163378 0.69914676 0.12085713 0.36509583 0.67216676 0.16139765 0.64980735 0.62264799 0.74082026 0.44471676 0.75852758 0.50224367 0.59295792 0.77070607 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 0.61396692 0.23218586 0.56267360 0.08143567 0.01770456 0.61852012 0.76963611 0.85983092 0.69532349 0.14623582 0.26774021 0.67305543 0.10935631 0.61637419 0.65545451 0.81807354 0.50262021 0.76691880 0.54285773 0.56507924 0.81049102 0.36827265 0.69064094 0.71003716 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96390321 0.86975822 14.27474969 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32258608 3.40864587 12.58257844 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.11121355 5.81780289 14.40446899 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31653339 8.19284740 12.62306170 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91969121 1.18569967 14.44414728 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11512582 3.44564554 12.56075532 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.95716211 6.40653191 15.28673925 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14341388 8.34352060 12.77040025 9.39990038 3.78492210 15.24151797 5.30906637 2.09962831 15.28740811 5.99829099 4.75800412 16.80037237 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98666526 1.83381505 12.95082385 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45333390 4.29471803 13.94884981 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87507026 3.95632021 12.05126794 2.55189904 0.71328685 8.35220220 1.47184913 0.72877107 14.92224672 0.08340505 1.43866339 7.87971415 8.73158902 2.25152443 15.40760382 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65299736 6.70382517 13.13179939 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.62908782 9.19068730 13.86966847 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76899983 8.45212037 12.17670021 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.08917682 5.30765705 15.86497563 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61591096 1.95140473 13.02143159 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92110533 4.18831259 13.73525473 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82698830 4.25713526 12.05817325 7.34094564 0.97882796 8.43504318 6.51031817 0.93558939 15.25954534 4.89956454 1.84076451 7.92183033 3.84740180 1.44511013 15.53674586 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.04743349 7.00650216 13.74187844 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62954075 9.53365209 13.90185904 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70569968 8.85200631 12.16911175 7.51064989 6.08996838 8.43386359 6.56971341 5.55882966 15.48932262 5.01576877 6.66898182 7.83503921 3.89229749 6.01859299 15.86988818 5.53239283 3.24710375 16.38566097 5.30376897 2.68631930 13.75181763 8.09660168 7.61648968 16.37938657 1.17767055 3.55761060 15.74730776 1.57271035 6.33193076 14.58719786 7.21878968 4.33346242 17.77054142 4.89402304 5.77797172 18.05585518 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 5.98269014 2.26249332 13.18213705 0.79353523 0.17251890 14.49049144 7.49958054 8.37846763 16.28981622 1.42496863 2.60894628 15.76812724 1.06560288 6.00614735 15.35577851 7.97157036 4.89769216 17.96712823 5.28977944 5.50631294 18.98792426 3.58856655 6.72982632 16.63452337 -------------------------------------------------------------------------------------------------------- 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) : 0.4230238E+04 (-0.2385346E+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 = 46118.39165267 -Hartree energ DENC = -76237.90874313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.24906415 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02132048 eigenvalues EBANDS = -1922.57518199 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.23802858 eV energy without entropy = 4230.21670810 energy(sigma->0) = 4230.23092176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4654408E+04 (-0.4554507E+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 = 46118.39165267 -Hartree energ DENC = -76237.90874313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.24906415 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01346608 eigenvalues EBANDS = -6576.97503255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.16967637 eV energy without entropy = -424.18314246 energy(sigma->0) = -424.17416507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5169699E+03 (-0.5146766E+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 = 46118.39165267 -Hartree energ DENC = -76237.90874313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.24906415 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162721 eigenvalues EBANDS = -7093.94306908 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.13955177 eV energy without entropy = -941.15117898 energy(sigma->0) = -941.14342751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1248177E+02 (-0.1243418E+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 = 46118.39165267 -Hartree energ DENC = -76237.90874313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.24906415 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -7106.42481068 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.62132476 eV energy without entropy = -953.63292059 energy(sigma->0) = -953.62519004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4124083E+00 (-0.4118664E+00) number of electron 560.0000432 magnetization augmentation part 51.8348388 magnetization Broyden mixing: rms(total) = 0.81103E+01 rms(broyden)= 0.81047E+01 rms(prec ) = 0.84225E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -76237.90874313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.24906415 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -7106.83721894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.03373302 eV energy without entropy = -954.04532885 energy(sigma->0) = -954.03759830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1078191E+03 (-0.4706116E+02) number of electron 560.0000358 magnetization augmentation part 42.1629114 magnetization Broyden mixing: rms(total) = 0.37591E+01 rms(broyden)= 0.37568E+01 rms(prec ) = 0.37920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 1.1314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -77550.39768367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.97468182 PAW double counting = 45821.42251025 -45424.70237777 entropy T*S EENTRO = 0.01159612 eigenvalues EBANDS = -5746.63218092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21463050 eV energy without entropy = -846.22622662 energy(sigma->0) = -846.21849588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4833037E+00 (-0.1432064E+01) number of electron 560.0000356 magnetization augmentation part 41.5104525 magnetization Broyden mixing: rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01 rms(prec ) = 0.14889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 1.2749 1.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -77761.88170485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.80465787 PAW double counting = 65308.79295710 -64911.67226377 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -5545.89539313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73132679 eV energy without entropy = -845.74292312 energy(sigma->0) = -845.73519223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3512907E+00 (-0.9289070E-01) number of electron 560.0000358 magnetization augmentation part 41.7089535 magnetization Broyden mixing: rms(total) = 0.59784E+00 rms(broyden)= 0.59782E+00 rms(prec ) = 0.61569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5605 1.0853 1.0853 2.5108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -77866.80352359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.81327561 PAW double counting = 75284.30879072 -74887.24840892 entropy T*S EENTRO = 0.01159617 eigenvalues EBANDS = -5444.57058974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.38003609 eV energy without entropy = -845.39163226 energy(sigma->0) = -845.38390148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6495658E-01 (-0.4247703E-01) number of electron 560.0000357 magnetization augmentation part 41.6403613 magnetization Broyden mixing: rms(total) = 0.88949E-01 rms(broyden)= 0.88905E-01 rms(prec ) = 0.10144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 2.5120 1.3648 1.0315 1.0315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78000.16704453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.67598833 PAW double counting = 83161.62942531 -82765.10143812 entropy T*S EENTRO = 0.01159609 eigenvalues EBANDS = -5316.47243025 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31507951 eV energy without entropy = -845.32667560 energy(sigma->0) = -845.31894487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.4396536E-02 (-0.6392831E-02) number of electron 560.0000357 magnetization augmentation part 41.6013357 magnetization Broyden mixing: rms(total) = 0.57661E-01 rms(broyden)= 0.57632E-01 rms(prec ) = 0.68609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 2.5542 1.7026 1.0251 1.0251 0.7227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78025.88027660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.18221077 PAW double counting = 82668.01941873 -82271.45528291 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -5291.29717284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31068297 eV energy without entropy = -845.32227918 energy(sigma->0) = -845.31454838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6543805E-02 (-0.7922100E-03) number of electron 560.0000357 magnetization augmentation part 41.6109708 magnetization Broyden mixing: rms(total) = 0.30686E-01 rms(broyden)= 0.30681E-01 rms(prec ) = 0.42571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.5162 2.2517 1.0133 1.0133 1.0151 1.0151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78042.54899816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.35556525 PAW double counting = 82437.91317922 -82041.25862857 entropy T*S EENTRO = 0.01159625 eigenvalues EBANDS = -5274.88567682 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.30413917 eV energy without entropy = -845.31573541 energy(sigma->0) = -845.30800458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.5354474E-02 (-0.6158156E-03) number of electron 560.0000357 magnetization augmentation part 41.6113801 magnetization Broyden mixing: rms(total) = 0.12276E-01 rms(broyden)= 0.12265E-01 rms(prec ) = 0.24081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 3.0273 2.5119 1.1607 1.1607 0.9144 0.9456 0.9456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78062.95090878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.49924512 PAW double counting = 82144.58894637 -81747.86892027 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -5254.68756705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.29878470 eV energy without entropy = -845.31038096 energy(sigma->0) = -845.30265012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.3965226E-03 (-0.4840083E-03) number of electron 560.0000357 magnetization augmentation part 41.6163888 magnetization Broyden mixing: rms(total) = 0.14310E-01 rms(broyden)= 0.14303E-01 rms(prec ) = 0.19339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 3.0705 2.5372 1.3204 1.1296 1.1296 1.0915 0.8971 0.8971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78082.45395228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.60169199 PAW double counting = 82034.27872483 -81637.50549470 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -5235.33977818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.29838817 eV energy without entropy = -845.30998468 energy(sigma->0) = -845.30225368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3502944E-02 (-0.3387192E-03) number of electron 560.0000358 magnetization augmentation part 41.6142061 magnetization Broyden mixing: rms(total) = 0.90218E-02 rms(broyden)= 0.90111E-02 rms(prec ) = 0.12611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 3.2623 2.5397 1.6955 1.0590 0.8503 1.0192 1.0192 0.9717 0.9717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78092.55745619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63243852 PAW double counting = 82111.55009015 -81714.78720770 entropy T*S EENTRO = 0.01159669 eigenvalues EBANDS = -5225.26017626 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.30189112 eV energy without entropy = -845.31348781 energy(sigma->0) = -845.30575668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3196354E-02 (-0.5868426E-04) number of electron 560.0000357 magnetization augmentation part 41.6131110 magnetization Broyden mixing: rms(total) = 0.45280E-02 rms(broyden)= 0.45252E-02 rms(prec ) = 0.72520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7454 5.1158 2.8054 2.4733 1.0743 1.0743 1.0898 1.0898 0.8757 0.9276 0.9276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78100.23486010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.65865700 PAW double counting = 82152.99247587 -81756.23081364 entropy T*S EENTRO = 0.01159683 eigenvalues EBANDS = -5217.61096708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.30508747 eV energy without entropy = -845.31668430 energy(sigma->0) = -845.30895308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4078779E-02 (-0.8694835E-04) number of electron 560.0000357 magnetization augmentation part 41.6117281 magnetization Broyden mixing: rms(total) = 0.37364E-02 rms(broyden)= 0.37330E-02 rms(prec ) = 0.44076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7636 5.8330 2.8151 2.4947 1.0673 1.0673 1.2461 1.0131 1.0131 1.0982 0.8758 0.8758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78109.11838412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.67835016 PAW double counting = 82204.75133695 -81807.99489171 entropy T*S EENTRO = 0.01159709 eigenvalues EBANDS = -5208.74599827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.30916625 eV energy without entropy = -845.32076334 energy(sigma->0) = -845.31303195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1311337E-02 (-0.2914404E-04) number of electron 560.0000357 magnetization augmentation part 41.6115151 magnetization Broyden mixing: rms(total) = 0.26688E-02 rms(broyden)= 0.26668E-02 rms(prec ) = 0.31213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7052 6.1048 2.8121 2.4813 1.6089 1.0837 1.0837 1.0202 1.0202 0.9757 0.9757 0.8426 0.4531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78110.26855235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.67627405 PAW double counting = 82190.93046930 -81794.17403107 entropy T*S EENTRO = 0.01159717 eigenvalues EBANDS = -5207.59505835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31047759 eV energy without entropy = -845.32207475 energy(sigma->0) = -845.31434331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.7346538E-03 (-0.3279473E-05) number of electron 560.0000357 magnetization augmentation part 41.6117778 magnetization Broyden mixing: rms(total) = 0.17212E-02 rms(broyden)= 0.17209E-02 rms(prec ) = 0.20816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8086 6.8673 2.9547 2.5408 2.2766 0.9619 0.9619 1.0837 1.0837 1.0256 1.0256 0.9328 0.8986 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78110.66965136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.67181699 PAW double counting = 82177.87106589 -81781.11374314 entropy T*S EENTRO = 0.01159719 eigenvalues EBANDS = -5207.19112148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31121224 eV energy without entropy = -845.32280943 energy(sigma->0) = -845.31507797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.7383807E-03 (-0.4044661E-05) number of electron 560.0000357 magnetization augmentation part 41.6121450 magnetization Broyden mixing: rms(total) = 0.79403E-03 rms(broyden)= 0.79338E-03 rms(prec ) = 0.96958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8673 7.5853 3.5680 2.6379 2.4465 1.3416 1.0393 1.0393 1.0376 1.0376 0.9901 0.9177 0.9177 0.7918 0.7918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78111.08079709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.66670020 PAW double counting = 82172.31710993 -81775.55955489 entropy T*S EENTRO = 0.01159723 eigenvalues EBANDS = -5206.77582966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31195062 eV energy without entropy = -845.32354785 energy(sigma->0) = -845.31581636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2391 total energy-change (2. order) :-0.2085316E-03 (-0.2713011E-05) number of electron 560.0000357 magnetization augmentation part 41.6122513 magnetization Broyden mixing: rms(total) = 0.55211E-03 rms(broyden)= 0.55121E-03 rms(prec ) = 0.63095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8577 7.8846 3.7690 2.7116 2.4359 1.4313 1.1055 1.1055 1.0013 1.0013 1.0199 1.0199 0.8905 0.8905 0.7990 0.7990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78111.19973987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.66611917 PAW double counting = 82172.31407026 -81775.55668638 entropy T*S EENTRO = 0.01159723 eigenvalues EBANDS = -5206.65634323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31215915 eV energy without entropy = -845.32375638 energy(sigma->0) = -845.31602489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.5212218E-04 (-0.6868346E-06) number of electron 560.0000357 magnetization augmentation part 41.6121643 magnetization Broyden mixing: rms(total) = 0.47125E-03 rms(broyden)= 0.47114E-03 rms(prec ) = 0.51785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8509 7.8265 3.9485 2.7938 2.4349 1.8604 1.1748 1.1748 1.0062 1.0062 1.0332 1.0332 0.9318 0.9318 0.8100 0.8241 0.8241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78111.19847646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.66752191 PAW double counting = 82173.45261196 -81776.69497702 entropy T*S EENTRO = 0.01159722 eigenvalues EBANDS = -5206.65931255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31221127 eV energy without entropy = -845.32380850 energy(sigma->0) = -845.31607702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2835760E-04 (-0.2278738E-06) number of electron 560.0000357 magnetization augmentation part 41.6121672 magnetization Broyden mixing: rms(total) = 0.31094E-03 rms(broyden)= 0.31090E-03 rms(prec ) = 0.34151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8808 8.0964 4.4363 2.8780 2.4515 2.1738 1.0535 1.0535 1.0674 1.0674 1.1000 1.1000 1.0957 0.9629 0.9122 0.9122 0.8068 0.8068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78111.17130586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.66796790 PAW double counting = 82174.35162466 -81777.59352453 entropy T*S EENTRO = 0.01159723 eigenvalues EBANDS = -5206.68742269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31223963 eV energy without entropy = -845.32383686 energy(sigma->0) = -845.31610537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1284091E-04 (-0.1391871E-06) number of electron 560.0000357 magnetization augmentation part 41.6121192 magnetization Broyden mixing: rms(total) = 0.16334E-03 rms(broyden)= 0.16326E-03 rms(prec ) = 0.18114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8817 8.0247 4.6942 2.9076 2.4891 2.0028 2.0028 1.0422 1.0422 1.1337 1.1337 1.0809 1.0809 0.9625 0.9625 0.9244 0.8020 0.7920 0.7920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78111.17322772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.66869729 PAW double counting = 82175.03490022 -81778.27672420 entropy T*S EENTRO = 0.01159724 eigenvalues EBANDS = -5206.68631896 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31225247 eV energy without entropy = -845.32384971 energy(sigma->0) = -845.31611822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3648594E-05 (-0.7245807E-07) number of electron 560.0000357 magnetization augmentation part 41.6121192 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46118.39165267 -Hartree energ DENC = -78111.17572743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.66889846 PAW double counting = 82174.87473585 -81778.11663578 entropy T*S EENTRO = 0.01159724 eigenvalues EBANDS = -5206.68394811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.31225612 eV energy without entropy = -845.32385336 energy(sigma->0) = -845.31612187 -------------------------------------------------------------------------------------------------------- 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 -90.2019 2 -90.2453 3 -90.0804 4 -90.0024 5 -89.9631 6 -90.2203 7 -90.2437 8 -90.1103 9 -90.1966 10 -89.7136 11 -89.9790 12 -90.2714 13 -90.2087 14 -90.0332 15 -90.3387 16 -90.2244 17 -90.9394 18 -90.0166 19 -90.2396 20 -90.1902 21 -90.2509 22 -90.1389 23 -90.1281 24 -90.5230 25 -89.9979 26 -90.4065 27 -90.1869 28 -91.0678 29 -90.6172 30 -90.3389 31 -90.4375 32 -75.5141 33 -76.1673 34 -76.1237 35 -75.9006 36 -76.5294 37 -76.0031 38 -76.1204 39 -75.6742 40 -76.0859 41 -76.1226 42 -76.0928 43 -75.6501 44 -76.1124 45 -76.1761 46 -76.1184 47 -76.4649 48 -75.5418 49 -75.9121 50 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1.05408 8.74028 3.43899 0.002985 0.006561 0.054223 0.80825 8.54511 10.86511 0.276834 -0.108343 0.001597 3.45220 8.50379 5.35799 -0.013520 -0.030267 -0.000915 3.31653 8.19285 12.62306 -0.038721 0.078763 0.012651 6.03615 1.69686 9.06506 0.028441 -0.048630 -0.108535 8.42030 0.97298 7.22532 0.068599 -0.018312 -0.009481 7.91969 1.18570 14.44415 -0.009412 0.067930 0.073275 5.76205 3.60490 3.48479 0.046289 -0.013381 0.087816 5.79472 4.14746 10.80471 -0.243618 0.821219 -0.164316 8.20043 3.39586 5.38124 0.029134 0.034619 0.002652 8.11513 3.44565 12.56076 -0.055939 -0.010333 0.035697 6.10805 6.62384 9.02796 -0.067144 -0.061611 0.196792 8.48264 5.90085 7.15209 0.044015 0.030697 0.101400 7.95716 6.40653 15.28674 0.023016 -0.055197 0.034237 5.83325 8.48218 3.46283 0.040472 0.002717 0.092077 5.69748 9.02149 10.85720 0.333273 -0.656973 0.671296 8.29882 8.29484 5.30974 0.006911 0.007383 -0.010574 8.14341 8.34352 12.77040 -0.006420 0.036753 0.018988 9.39990 3.78492 15.24152 -0.049527 0.003291 -0.039484 5.30907 2.09963 15.28741 -0.024956 -0.071041 -0.058220 5.99829 4.75800 16.80037 -2.120678 1.713180 2.012146 0.64439 0.17696 2.42622 -0.012451 -0.005442 -0.013502 0.74100 0.30869 10.27768 -0.128785 0.036142 -0.132250 2.88448 2.37469 6.29324 -0.001394 0.031243 -0.007924 2.98667 1.83382 12.95082 0.007305 0.005788 -0.025672 1.45151 2.64674 2.52576 0.005368 0.029197 -0.021679 1.46876 2.72366 9.72716 -0.021760 -0.154318 -0.124347 4.02164 4.79926 6.28100 0.019157 -0.095576 -0.046330 3.45333 4.29472 13.94885 0.040000 0.348652 0.288580 4.47974 3.03892 4.31776 0.042170 -0.019529 -0.034269 4.31661 3.68215 11.26569 -0.469926 -0.665814 1.322624 2.11706 4.27240 4.55941 -0.053717 0.020716 -0.024505 1.87507 3.95632 12.05127 0.009131 0.024295 -0.023461 2.55190 0.71329 8.35220 0.045649 -0.003068 -0.058147 1.47185 0.72877 14.92225 0.008527 0.006204 0.007600 0.08341 1.43866 7.87971 -0.047327 0.022117 -0.073589 8.73159 2.25152 15.40760 -0.016280 0.047838 0.012889 0.44175 5.09899 2.57529 -0.010267 -0.000767 -0.006989 0.63773 5.16482 10.10864 -0.220032 0.137173 -0.409332 2.95125 7.26048 6.28911 -0.016640 0.068698 -0.049253 3.65300 6.70383 13.13180 0.023569 -0.167769 0.125926 1.56248 7.45987 2.50371 0.003568 -0.014997 -0.017031 1.35048 7.61258 9.66019 -0.030548 0.087133 -0.003367 4.05657 9.69745 6.29069 0.020732 -0.050000 -0.021822 3.62909 9.19069 13.86967 0.007530 -0.005871 -0.015705 4.59099 7.91576 4.35308 0.037344 0.002453 -0.016142 4.23281 8.50859 11.33557 0.410148 0.243314 -0.475807 2.22236 9.13945 4.50719 -0.040385 0.021869 -0.018590 1.76900 8.45212 12.17670 0.002811 -0.001289 -0.013146 2.64685 5.65476 8.40204 0.064298 0.023105 -0.101106 0.22681 6.28753 7.66557 -0.027090 0.055412 -0.101880 9.08918 5.30766 15.86498 0.018688 -0.025705 0.093367 5.38392 9.65427 2.45359 0.011107 -0.012882 -0.023241 5.55520 0.81078 10.34841 0.095902 -0.031845 0.186795 7.91224 1.92803 6.01403 -0.026677 0.043850 -0.003198 7.61591 1.95140 13.02143 0.022266 -0.000606 -0.025403 6.28554 2.33641 2.54176 -0.010352 0.012356 -0.021341 6.36658 3.19261 9.61539 0.071486 -0.075709 0.133589 8.51294 4.36385 6.64820 -0.006106 -0.110032 -0.077592 8.92111 4.18831 13.73525 -0.003281 0.006858 -0.054149 9.44878 3.23774 4.36018 0.077340 -0.025731 -0.041814 9.16950 3.21020 11.41731 1.163050 -0.299070 -1.833344 6.92645 3.97821 4.56292 -0.069688 0.018165 -0.030559 6.82699 4.25714 12.05817 -0.011934 0.013668 -0.038053 7.34095 0.97883 8.43504 -0.068136 0.022858 0.031014 6.51032 0.93559 15.25955 0.024774 -0.028226 -0.005003 4.89956 1.84076 7.92183 0.039760 0.007573 0.033112 3.84740 1.44511 15.53675 -0.149657 -0.122378 -0.040311 5.34721 4.79373 2.48188 -0.006198 0.008027 -0.045900 5.67529 5.67096 10.26805 -0.169711 0.064755 -0.366563 7.99725 6.80777 5.89551 -0.032861 0.053945 -0.038888 8.04743 7.00650 13.74188 -0.000827 0.018545 -0.088088 6.32564 7.19929 2.52386 0.005298 0.002839 -0.020314 6.26555 8.12359 9.63228 0.001596 0.089327 -0.109153 8.61515 9.23336 6.60173 0.012139 -0.051291 -0.026716 8.62954 9.53365 13.90186 0.002642 -0.012637 -0.020671 9.54610 8.16156 4.28925 0.081127 -0.022006 -0.028382 9.07397 8.10290 11.39116 -0.810075 0.223806 1.767978 7.02883 8.89158 4.49465 -0.081821 0.048904 -0.047744 6.70570 8.85201 12.16911 -0.010935 -0.001944 -0.032037 7.51065 6.08997 8.43386 0.000486 -0.016168 -0.053130 6.56971 5.55883 15.48932 -0.446446 0.244832 -0.197034 5.01577 6.66898 7.83504 -0.024242 0.015786 -0.092892 3.89230 6.01859 15.86989 -1.074037 1.951832 1.261296 5.53239 3.24710 16.38566 -0.469909 0.466722 0.057477 5.30377 2.68632 13.75182 0.010995 0.036029 -0.112229 8.09660 7.61649 16.37939 0.026284 0.066872 0.046418 1.17767 3.55761 15.74731 0.067334 -0.017040 0.008525 1.57271 6.33193 14.58720 -0.117344 -0.005091 -0.112028 7.21879 4.33346 17.77054 0.708158 -0.514797 0.868488 4.89402 5.77797 18.05586 2.953176 -2.583412 0.270605 0.95210 1.12076 2.52247 0.001869 -0.017755 -0.005488 1.89314 2.93082 1.70904 0.007147 -0.016050 0.008485 0.88183 5.99330 2.57623 0.008190 0.004385 0.000131 1.99364 7.70856 1.66965 -0.000337 -0.011137 0.023389 5.71907 0.84666 2.54068 0.004144 -0.013815 -0.020509 6.66177 2.60193 1.68657 0.003137 -0.011885 0.012431 5.72170 5.71592 2.54705 0.013921 0.014882 -0.000366 6.71525 7.45201 1.67072 0.007547 -0.015937 0.018674 5.98269 2.26249 13.18214 0.013137 -0.010050 -0.009447 0.79354 0.17252 14.49049 0.001557 -0.003794 -0.000972 7.49958 8.37847 16.28982 0.000167 -0.004152 0.020576 1.42497 2.60895 15.76813 0.014828 -0.004919 -0.000321 1.06560 6.00615 15.35578 -0.022752 0.020033 0.019518 7.97157 4.89769 17.96713 0.191641 0.398298 0.029186 5.28978 5.50631 18.98792 -0.900193 0.672609 -2.403541 3.58857 6.72983 16.63452 1.054535 -2.673524 -2.779755 ----------------------------------------------------------------------------------- total drift: 0.016312 -0.004273 0.072691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.3122561218 eV energy without entropy= -845.3238533601 energy(sigma->0) = -845.31612187 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.985 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.474 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.966 0.482 2.074 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.122 13 0.619 0.975 0.508 2.102 14 0.627 0.999 0.527 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.560 2.231 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.939 0.464 2.021 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.599 0.893 0.433 1.926 29 0.622 0.951 0.469 2.042 30 0.628 0.983 0.503 2.113 31 0.612 0.887 0.417 1.916 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.235 2.980 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 2.995 0.006 4.237 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.239 2.988 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.006 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.241 2.952 0.006 4.200 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.999 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.953 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.968 0.004 4.201 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.237 2.959 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.239 2.975 0.006 4.220 93 1.231 3.007 0.005 4.242 94 1.241 2.903 0.007 4.151 95 1.230 3.002 0.005 4.236 96 1.247 2.981 0.011 4.238 97 1.243 2.957 0.011 4.210 98 1.247 2.956 0.011 4.214 99 1.244 2.964 0.010 4.218 100 1.242 2.981 0.011 4.233 101 1.266 2.798 0.008 4.072 102 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 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.155 0.006 0.000 0.162 116 0.139 0.004 0.000 0.143 117 0.121 0.003 0.000 0.124 -------------------------------------------------- tot 108.10 239.06 16.05 363.22 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): 1050.372 User time (sec): 858.330 System time (sec): 192.042 Elapsed time (sec): 1050.754 Maximum memory used (kb): 941340. Average memory used (kb): N/A Minor page faults: 307653 Major page faults: 0 Voluntary context switches: 22243