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 05:53:06 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 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 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 0.343 0.351 0.537- 39 1.64 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 0.319 0.598 0.616- 94 1.61 39 1.63 99 1.64 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.841 0.539- 57 1.61 51 1.62 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 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.67 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 68 1.63 74 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- 97 1.63 92 1.63 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 1.67 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.543 0.221 0.653- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.606 0.496 0.720- 95 1.65 101 1.66 92 1.67 100 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.305 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 0.356 0.442 0.596- 10 1.63 7 1.64 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 0.515- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.376 0.689 0.562- 14 1.62 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.944 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 0.926 0.542 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 0.200 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 0.666 0.102 0.652- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.149 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 0.718 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 0.885 0.979 0.594- 17 1.67 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.67 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.666 0.580 0.663- 24 1.63 31 1.67 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.617 0.675- 117 0.96 10 1.61 95 0.554 0.345 0.698- 30 1.62 31 1.65 96 0.543 0.275 0.586- 110 0.98 30 1.65 97 0.831 0.781 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.672- 113 0.98 29 1.63 99 0.159 0.649 0.623- 114 0.98 10 1.64 100 0.734 0.451 0.764- 115 0.97 31 1.67 101 0.506 0.581 0.766- 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 0.231 0.562- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.770 0.859 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.110 0.617 0.657- 99 0.98 115 0.809 0.516 0.768- 100 0.97 116 0.535 0.574 0.805- 101 0.96 117 0.370 0.671 0.707- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.304645600 0.089599060 0.609541750 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.342772210 0.351224310 0.537482630 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.318841180 0.598248930 0.615820640 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340635890 0.841239480 0.538662250 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811546720 0.122480890 0.617037430 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.833001950 0.353735880 0.536199890 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812544990 0.657066690 0.652923130 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835669150 0.855394280 0.545373750 0.964379860 0.388602480 0.650591320 0.542807160 0.220601040 0.652584040 0.606207890 0.496374070 0.720312090 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305258480 0.189671320 0.553085500 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355522660 0.442267850 0.596251230 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.193181840 0.406653630 0.514532870 0.261885800 0.073200270 0.356510000 0.151264630 0.073895740 0.636984880 0.008559350 0.147641230 0.336342060 0.895787240 0.231499700 0.658068210 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.376025070 0.688866660 0.561618280 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372857600 0.944130720 0.591814820 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181652730 0.866427960 0.519667650 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.926287810 0.542261190 0.678016560 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.782070190 0.200447710 0.555985510 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916410480 0.429716130 0.586178980 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700964740 0.437137130 0.514702830 0.753356380 0.100451130 0.360046030 0.666383580 0.101891940 0.652125780 0.502812360 0.188906410 0.338139770 0.394884380 0.148642880 0.663038140 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.825976650 0.717938380 0.586959530 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.884962040 0.978683620 0.593691720 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688433390 0.908241320 0.519486800 0.770772090 0.624976230 0.359995680 0.665621240 0.579914060 0.663206120 0.514737690 0.684396840 0.334435130 0.401092810 0.617009300 0.674951100 0.553579080 0.344567910 0.698183740 0.543111460 0.274913700 0.586094590 0.830735550 0.781155050 0.699186270 0.121051030 0.365613820 0.672396990 0.159292780 0.649407320 0.623316860 0.734146420 0.451421560 0.764050390 0.505967910 0.581386540 0.765585590 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 0.613404800 0.230702460 0.562384940 0.081321620 0.016794110 0.618641390 0.769667730 0.858923840 0.695292610 0.146967110 0.268342970 0.673429100 0.109643160 0.616541480 0.656879410 0.809363620 0.516009020 0.767660240 0.534554150 0.573680800 0.804761200 0.369621080 0.671477010 0.706736380 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 0.30464560 0.08959906 0.60954175 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34277221 0.35122431 0.53748263 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31884118 0.59824893 0.61582064 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34063589 0.84123948 0.53866225 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81154672 0.12248089 0.61703743 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83300195 0.35373588 0.53619989 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81254499 0.65706669 0.65292313 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83566915 0.85539428 0.54537375 0.96437986 0.38860248 0.65059132 0.54280716 0.22060104 0.65258404 0.60620789 0.49637407 0.72031209 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30525848 0.18967132 0.55308550 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35552266 0.44226785 0.59625123 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19318184 0.40665363 0.51453287 0.26188580 0.07320027 0.35651000 0.15126463 0.07389574 0.63698488 0.00855935 0.14764123 0.33634206 0.89578724 0.23149970 0.65806821 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37602507 0.68886666 0.56161828 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37285760 0.94413072 0.59181482 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18165273 0.86642796 0.51966765 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92628781 0.54226119 0.67801656 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78207019 0.20044771 0.55598551 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91641048 0.42971613 0.58617898 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70096474 0.43713713 0.51470283 0.75335638 0.10045113 0.36004603 0.66638358 0.10189194 0.65212578 0.50281236 0.18890641 0.33813977 0.39488438 0.14864288 0.66303814 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82597665 0.71793838 0.58695953 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88496204 0.97868362 0.59369172 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68843339 0.90824132 0.51948680 0.77077209 0.62497623 0.35999568 0.66562124 0.57991406 0.66320612 0.51473769 0.68439684 0.33443513 0.40109281 0.61700930 0.67495110 0.55357908 0.34456791 0.69818374 0.54311146 0.27491370 0.58609459 0.83073555 0.78115505 0.69918627 0.12105103 0.36561382 0.67239699 0.15929278 0.64940732 0.62331686 0.73414642 0.45142156 0.76405039 0.50596791 0.58138654 0.76558559 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 0.61340480 0.23070246 0.56238494 0.08132162 0.01679411 0.61864139 0.76966773 0.85892384 0.69529261 0.14696711 0.26834297 0.67342910 0.10964316 0.61654148 0.65687941 0.80936362 0.51600902 0.76766024 0.53455415 0.57368080 0.80476120 0.36962108 0.67147701 0.70673638 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96856421 0.87308191 14.28014907 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.34008210 3.42244207 12.59197106 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.10689049 5.82952901 14.42724889 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31926512 8.19730669 12.61960682 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90797093 1.19349299 14.45575546 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11703756 3.44691561 12.56191944 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91769840 6.40266809 15.29647415 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14302761 8.33523559 12.77684170 9.39722596 3.78666692 15.24184526 5.28928667 2.14960713 15.28853006 5.90708367 4.83682778 16.87524114 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97453631 1.84821804 12.95751011 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.46432657 4.30959946 13.96878302 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.88242567 3.96256310 12.05431143 2.55189904 0.71328685 8.35220220 1.47397096 0.72006374 14.92307793 0.08340505 1.43866339 7.87971415 8.72883752 2.25580716 15.41701144 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.66410861 6.71253717 13.15741335 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63324377 9.19991186 13.86484822 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77008233 8.44275130 12.17460741 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.02604483 5.28396656 15.88435500 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.62074219 1.95322663 13.02545061 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92979697 4.18729148 13.73281357 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.83042474 4.25960408 12.05829320 7.34094564 0.97882796 8.43504318 6.49345485 0.99286767 15.27779409 4.89956454 1.84076451 7.92183033 3.84787976 1.44842379 15.53344537 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.04858079 6.99582132 13.75110004 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62335331 9.53660637 13.90881963 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70831525 8.85019406 12.17037051 7.51064989 6.08996838 8.43386359 6.48602636 5.65086817 15.53738075 5.01576877 6.66898182 7.83503921 3.90837669 6.01233606 15.81253839 5.39425170 3.35757998 16.35682524 5.29225186 2.67884707 13.73083650 8.09495303 7.61182478 16.38031219 1.17955997 3.56265806 15.75270151 1.55219982 6.32803274 14.60286793 7.15375764 4.39879614 17.89992804 4.93031322 5.66521649 17.93589422 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 5.97721266 2.24803860 13.17537441 0.79242389 0.16364718 14.49333252 7.49988865 8.36962875 16.28909277 1.43209455 2.61481977 15.77688146 1.06839804 6.00777747 15.38916062 7.88669811 5.02815701 17.98449845 5.20886669 5.59012929 18.85368787 3.60170608 6.54308686 16.55719375 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236281E+04 (-0.2386245E+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 = 46081.12379767 -Hartree energ DENC = -76188.14802485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92308273 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00420033 eigenvalues EBANDS = -1929.68187976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.28109252 eV energy without entropy = 4236.27689219 energy(sigma->0) = 4236.27969241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664508E+04 (-0.4565481E+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 = 46081.12379767 -Hartree energ DENC = -76188.14802485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92308273 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01017908 eigenvalues EBANDS = -6594.19574126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.22679023 eV energy without entropy = -428.23696931 energy(sigma->0) = -428.23018325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146398E+03 (-0.5124321E+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 = 46081.12379767 -Hartree energ DENC = -76188.14802485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92308273 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10452465 eigenvalues EBANDS = -7108.92986294 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.86656634 eV energy without entropy = -942.97109099 energy(sigma->0) = -942.90140789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1226322E+02 (-0.1221774E+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 = 46081.12379767 -Hartree energ DENC = -76188.14802485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92308273 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.11262044 eigenvalues EBANDS = -7121.20118013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12978774 eV energy without entropy = -955.24240818 energy(sigma->0) = -955.16732789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4026259E+00 (-0.4020828E+00) number of electron 560.0000487 magnetization augmentation part 51.8942148 magnetization Broyden mixing: rms(total) = 0.81205E+01 rms(broyden)= 0.81149E+01 rms(prec ) = 0.84331E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -76188.14802485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92308273 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.11084590 eigenvalues EBANDS = -7121.60203150 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.53241365 eV energy without entropy = -955.64325955 energy(sigma->0) = -955.56936228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1080652E+03 (-0.4710850E+02) number of electron 560.0000407 magnetization augmentation part 42.2548330 magnetization Broyden mixing: rms(total) = 0.37613E+01 rms(broyden)= 0.37590E+01 rms(prec ) = 0.37951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -77514.90337145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.77419577 PAW double counting = 45869.61231823 -45472.98296442 entropy T*S EENTRO = 0.09850057 eigenvalues EBANDS = -5746.90690124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.46725387 eV energy without entropy = -847.56575444 energy(sigma->0) = -847.50008739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5808712E+00 (-0.1473360E+01) number of electron 560.0000406 magnetization augmentation part 41.5684473 magnetization Broyden mixing: rms(total) = 0.14743E+01 rms(broyden)= 0.14740E+01 rms(prec ) = 0.15034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 1.2622 1.3040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -77734.66408990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.90631300 PAW double counting = 65431.40160855 -65034.45922809 entropy T*S EENTRO = 0.09568305 eigenvalues EBANDS = -5538.00763793 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88638266 eV energy without entropy = -846.98206571 energy(sigma->0) = -846.91827701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.3385616E+00 (-0.1286526E+00) number of electron 560.0000407 magnetization augmentation part 41.7525180 magnetization Broyden mixing: rms(total) = 0.60403E+00 rms(broyden)= 0.60391E+00 rms(prec ) = 0.62421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 1.0746 1.0746 2.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -77841.19506996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.98310426 PAW double counting = 75775.35987968 -75378.43023355 entropy T*S EENTRO = 0.08154603 eigenvalues EBANDS = -5435.18801623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54782111 eV energy without entropy = -846.62936714 energy(sigma->0) = -846.57500312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.8768393E-01 (-0.6249513E-01) number of electron 560.0000408 magnetization augmentation part 41.7423969 magnetization Broyden mixing: rms(total) = 0.13084E+00 rms(broyden)= 0.13058E+00 rms(prec ) = 0.14584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.5324 1.1279 1.1279 0.7401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -77963.20752457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.00654402 PAW double counting = 82815.75388627 -82419.29126273 entropy T*S EENTRO = 0.07188266 eigenvalues EBANDS = -5317.63463147 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46013718 eV energy without entropy = -846.53201983 energy(sigma->0) = -846.48409806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.2590938E-01 (-0.1629865E-01) number of electron 560.0000408 magnetization augmentation part 41.6936710 magnetization Broyden mixing: rms(total) = 0.12794E+00 rms(broyden)= 0.12776E+00 rms(prec ) = 0.14116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 2.5297 1.1344 1.1344 0.6874 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -77996.80264402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19875868 PAW double counting = 83381.42359195 -82985.06377781 entropy T*S EENTRO = 0.10612241 eigenvalues EBANDS = -5285.13724766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43422779 eV energy without entropy = -846.54035021 energy(sigma->0) = -846.46960193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.1171370E-01 (-0.6104589E-02) number of electron 560.0000408 magnetization augmentation part 41.6835475 magnetization Broyden mixing: rms(total) = 0.10474E+00 rms(broyden)= 0.10458E+00 rms(prec ) = 0.11745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 2.5625 1.2426 1.1129 0.7979 0.7979 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78000.41101397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24643155 PAW double counting = 83265.71264181 -82869.33618076 entropy T*S EENTRO = 0.11559984 eigenvalues EBANDS = -5281.59096122 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42251409 eV energy without entropy = -846.53811393 energy(sigma->0) = -846.46104737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4155 total energy-change (2. order) :-0.3180413E-02 (-0.1692048E-01) number of electron 560.0000406 magnetization augmentation part 41.6833661 magnetization Broyden mixing: rms(total) = 0.10585E+00 rms(broyden)= 0.10526E+00 rms(prec ) = 0.12658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0912 2.5610 1.6566 1.0076 0.9193 0.6322 0.6322 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78014.51892933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42028027 PAW double counting = 82996.59239166 -82600.15836205 entropy T*S EENTRO = 0.12997010 eigenvalues EBANDS = -5267.73201381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42569450 eV energy without entropy = -846.55566460 energy(sigma->0) = -846.46901787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.1607994E-01 (-0.4970292E-02) number of electron 560.0000406 magnetization augmentation part 41.6752127 magnetization Broyden mixing: rms(total) = 0.66375E-01 rms(broyden)= 0.65820E-01 rms(prec ) = 0.79162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0116 2.5692 1.7912 0.9587 0.8930 0.6028 0.6028 0.4347 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78027.84744832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56828770 PAW double counting = 82689.97779815 -82293.51043078 entropy T*S EENTRO = 0.13356363 eigenvalues EBANDS = -5254.57235361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40961457 eV energy without entropy = -846.54317820 energy(sigma->0) = -846.45413578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) : 0.4138681E-02 (-0.2798678E-02) number of electron 560.0000407 magnetization augmentation part 41.6728636 magnetization Broyden mixing: rms(total) = 0.39166E-01 rms(broyden)= 0.38745E-01 rms(prec ) = 0.50805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 2.5757 2.1634 1.0032 1.0032 0.6931 0.6165 0.6165 0.2553 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78031.91512216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60752539 PAW double counting = 82586.03709563 -82189.54552078 entropy T*S EENTRO = 0.13124683 eigenvalues EBANDS = -5250.56166946 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40547589 eV energy without entropy = -846.53672272 energy(sigma->0) = -846.44922483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.2052379E-02 (-0.1008941E-02) number of electron 560.0000406 magnetization augmentation part 41.6730877 magnetization Broyden mixing: rms(total) = 0.26175E-01 rms(broyden)= 0.25966E-01 rms(prec ) = 0.36108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 2.5625 2.4545 1.0580 1.0580 0.8489 0.6950 0.6950 0.4070 0.2524 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78043.23794925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66609025 PAW double counting = 82415.39736813 -82018.86839351 entropy T*S EENTRO = 0.13525680 eigenvalues EBANDS = -5239.33676459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40342351 eV energy without entropy = -846.53868030 energy(sigma->0) = -846.44850911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1255818E-02 (-0.4331836E-03) number of electron 560.0000407 magnetization augmentation part 41.6766493 magnetization Broyden mixing: rms(total) = 0.21252E-01 rms(broyden)= 0.21181E-01 rms(prec ) = 0.29433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 2.6011 2.6011 1.0849 1.0849 0.9153 0.9153 0.5800 0.5800 0.5770 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78052.49486514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69192025 PAW double counting = 82314.68530762 -81918.12424487 entropy T*S EENTRO = 0.13590469 eigenvalues EBANDS = -5230.13715890 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40216769 eV energy without entropy = -846.53807238 energy(sigma->0) = -846.44746925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.7408170E-03 (-0.3454898E-03) number of electron 560.0000407 magnetization augmentation part 41.6770950 magnetization Broyden mixing: rms(total) = 0.15093E-01 rms(broyden)= 0.15033E-01 rms(prec ) = 0.21173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 2.7904 2.6060 1.1577 1.1577 1.0456 1.0456 0.6087 0.6087 0.5684 0.4539 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78063.22557984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73417538 PAW double counting = 82285.82396028 -81889.25140254 entropy T*S EENTRO = 0.13786702 eigenvalues EBANDS = -5219.46289746 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40290850 eV energy without entropy = -846.54077552 energy(sigma->0) = -846.44886418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1699233E-02 (-0.2085249E-03) number of electron 560.0000407 magnetization augmentation part 41.6771756 magnetization Broyden mixing: rms(total) = 0.11957E-01 rms(broyden)= 0.11942E-01 rms(prec ) = 0.17008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 3.1763 2.5607 1.5513 1.1179 1.1179 1.1121 0.8677 0.6446 0.6446 0.4825 0.4825 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78071.69384616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76723732 PAW double counting = 82284.06127842 -81887.48268930 entropy T*S EENTRO = 0.13894680 eigenvalues EBANDS = -5211.03650349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40460774 eV energy without entropy = -846.54355454 energy(sigma->0) = -846.45092334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3641082E-02 (-0.1263841E-03) number of electron 560.0000406 magnetization augmentation part 41.6773299 magnetization Broyden mixing: rms(total) = 0.68438E-02 rms(broyden)= 0.67564E-02 rms(prec ) = 0.95656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 3.8255 2.5420 2.0816 1.1746 1.1746 1.0840 0.9420 0.6824 0.6824 0.5868 0.5868 0.4657 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78081.36353403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79564684 PAW double counting = 82310.61394144 -81914.03004754 entropy T*S EENTRO = 0.14077689 eigenvalues EBANDS = -5201.40600108 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40824882 eV energy without entropy = -846.54902571 energy(sigma->0) = -846.45517445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3293683E-02 (-0.9589014E-04) number of electron 560.0000407 magnetization augmentation part 41.6773018 magnetization Broyden mixing: rms(total) = 0.63607E-02 rms(broyden)= 0.63432E-02 rms(prec ) = 0.78584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 4.2781 2.5507 2.3053 1.2378 1.2378 1.0210 1.0210 0.7939 0.7939 0.6063 0.6063 0.4743 0.4743 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78087.35361845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81151939 PAW double counting = 82335.63905217 -81939.05642974 entropy T*S EENTRO = 0.14091014 eigenvalues EBANDS = -5195.43394468 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41154250 eV energy without entropy = -846.55245264 energy(sigma->0) = -846.45851255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1621671E-02 (-0.2209154E-04) number of electron 560.0000407 magnetization augmentation part 41.6767503 magnetization Broyden mixing: rms(total) = 0.41641E-02 rms(broyden)= 0.41553E-02 rms(prec ) = 0.53603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2224 4.6319 2.5897 2.3762 1.3626 1.3626 1.0071 1.0071 0.9189 0.9189 0.6418 0.6418 0.5866 0.5469 0.4748 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78089.91044644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81621255 PAW double counting = 82349.45188191 -81952.87170204 entropy T*S EENTRO = 0.14121030 eigenvalues EBANDS = -5192.88128911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41316417 eV energy without entropy = -846.55437447 energy(sigma->0) = -846.46023427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1333238E-02 (-0.1031969E-04) number of electron 560.0000407 magnetization augmentation part 41.6764453 magnetization Broyden mixing: rms(total) = 0.17393E-02 rms(broyden)= 0.17230E-02 rms(prec ) = 0.23913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 5.7432 2.7486 2.5273 1.4724 1.4724 1.0252 1.0252 1.0744 1.0744 0.7180 0.7180 0.6398 0.6398 0.4897 0.4897 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78091.55845981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81717501 PAW double counting = 82355.83197128 -81959.25352656 entropy T*S EENTRO = 0.14098220 eigenvalues EBANDS = -5191.23360818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41449741 eV energy without entropy = -846.55547961 energy(sigma->0) = -846.46149148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.8725745E-03 (-0.5685928E-05) number of electron 560.0000407 magnetization augmentation part 41.6764000 magnetization Broyden mixing: rms(total) = 0.14184E-02 rms(broyden)= 0.14134E-02 rms(prec ) = 0.17216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 6.3337 2.8710 2.4648 1.4646 1.3481 1.3481 1.2195 1.0575 1.0575 0.9679 0.6967 0.6967 0.6287 0.6287 0.4870 0.4870 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78092.91835006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81776277 PAW double counting = 82360.66614003 -81964.08852468 entropy T*S EENTRO = 0.14100130 eigenvalues EBANDS = -5189.87436800 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41536999 eV energy without entropy = -846.55637129 energy(sigma->0) = -846.46237042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.3264191E-03 (-0.2351830E-05) number of electron 560.0000407 magnetization augmentation part 41.6763192 magnetization Broyden mixing: rms(total) = 0.19795E-02 rms(broyden)= 0.19729E-02 rms(prec ) = 0.23706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 6.7907 2.9724 2.4696 1.9190 1.9190 1.1080 1.1080 1.0907 1.0907 0.8222 0.8222 0.6322 0.6322 0.7025 0.7025 0.4916 0.4916 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78093.26390955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81773436 PAW double counting = 82358.24715086 -81961.66994302 entropy T*S EENTRO = 0.14092768 eigenvalues EBANDS = -5189.52862540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41569641 eV energy without entropy = -846.55662409 energy(sigma->0) = -846.46267230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2281133E-03 (-0.3644416E-05) number of electron 560.0000406 magnetization augmentation part 41.6763413 magnetization Broyden mixing: rms(total) = 0.20313E-02 rms(broyden)= 0.20169E-02 rms(prec ) = 0.23492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 7.3080 3.0699 2.4352 2.4352 1.3562 1.3562 1.0919 1.0919 0.9425 0.9273 0.9273 0.7376 0.7376 0.6389 0.6389 0.2457 0.2457 0.4863 0.4863 0.5426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78093.53030768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81717957 PAW double counting = 82356.85417265 -81960.27684049 entropy T*S EENTRO = 0.14115368 eigenvalues EBANDS = -5189.26225092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41592452 eV energy without entropy = -846.55707820 energy(sigma->0) = -846.46297575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7930433E-04 (-0.1048155E-05) number of electron 560.0000406 magnetization augmentation part 41.6763540 magnetization Broyden mixing: rms(total) = 0.12052E-02 rms(broyden)= 0.12034E-02 rms(prec ) = 0.13910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 7.2741 3.1263 2.4516 2.4516 1.4125 1.4125 1.1556 1.1556 1.0313 1.0313 0.9229 0.8515 0.8515 0.6330 0.6330 0.2457 0.2457 0.6096 0.6096 0.4878 0.4878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78093.57858700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81699383 PAW double counting = 82355.63131717 -81959.05382515 entropy T*S EENTRO = 0.14103003 eigenvalues EBANDS = -5189.21390136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41600382 eV energy without entropy = -846.55703385 energy(sigma->0) = -846.46301383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.4361242E-04 (-0.1335273E-05) number of electron 560.0000407 magnetization augmentation part 41.6763452 magnetization Broyden mixing: rms(total) = 0.58486E-03 rms(broyden)= 0.57580E-03 rms(prec ) = 0.65448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 7.6274 3.5216 2.5605 2.3441 2.3441 1.2308 1.2308 1.1170 1.1170 1.0895 0.8860 0.8860 0.7894 0.7894 0.2457 0.2457 0.6347 0.6347 0.6398 0.6398 0.4892 0.4892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78093.54085497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81728189 PAW double counting = 82355.65694845 -81959.07933645 entropy T*S EENTRO = 0.14086949 eigenvalues EBANDS = -5189.25192450 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41604744 eV energy without entropy = -846.55691693 energy(sigma->0) = -846.46300393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3929352E-04 (-0.4931140E-06) number of electron 560.0000407 magnetization augmentation part 41.6763262 magnetization Broyden mixing: rms(total) = 0.70817E-03 rms(broyden)= 0.70397E-03 rms(prec ) = 0.81770E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 7.8478 3.7972 2.7359 2.3881 2.3881 1.1663 1.1663 1.2371 0.9188 0.9188 1.0816 1.0816 0.2457 0.2457 0.8852 0.7807 0.7807 0.6359 0.6359 0.7188 0.4888 0.4888 0.5960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78093.57196429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81760822 PAW double counting = 82355.96993996 -81959.39238332 entropy T*S EENTRO = 0.14079433 eigenvalues EBANDS = -5189.22105028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41608673 eV energy without entropy = -846.55688106 energy(sigma->0) = -846.46301817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8082701E-05 (-0.2046710E-06) number of electron 560.0000407 magnetization augmentation part 41.6763262 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46081.12379767 -Hartree energ DENC = -78093.58109052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81759197 PAW double counting = 82355.70243527 -81959.12478236 entropy T*S EENTRO = 0.14080861 eigenvalues EBANDS = -5189.21202644 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41609481 eV energy without entropy = -846.55690342 energy(sigma->0) = 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57506.97028 57553.48342-68979.51862 -1.41761 296.57007 -175.02656 Hartree 67630.65886 67316.38616-56853.36931 25.00550 291.40179 -63.46832 E(xc) -2611.10734 -2609.16540 -2610.80216 0.83408 -0.12094 -0.41339 Local ************************117944.89659 0.20740 -591.40198 196.13802 n-local -803.70281 -795.98758 -778.53262 -9.38225 -0.99696 -3.33267 augment 337.31119 331.12011 328.70357 -0.33753 0.38609 2.97810 Kinetic 10562.54431 10463.43003 10423.72738 -7.43465 4.47619 44.73610 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.9615725 -26.8163975 -41.2979797 7.4749378 0.3142626 1.6112725 in kB -11.4961891 -19.3142860 -29.7445245 5.3837614 0.2263450 1.1605055 external PRESSURE = -20.1849999 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.429E+01 0.105E+02 0.733E+02 -.390E+01 -.975E+01 -.733E+02 -.432E+00 -.685E+00 0.468E-02 0.396E-03 -.161E-03 0.518E-03 0.228E+01 0.765E+01 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-.930E+02 -.819E+02 0.459E+02 0.398E-12 0.384E-12 0.995E-12 0.930E+02 0.818E+02 -.459E+02 0.339E-02 -.631E-02 0.909E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.039993 0.040284 0.018834 3.58959 1.21708 7.20073 -0.072238 -0.052107 0.016968 2.96856 0.87308 14.28015 -0.221599 0.011460 -0.106341 0.92656 3.88259 3.51145 -0.031485 0.001016 0.085942 0.85831 3.73111 10.84176 0.012592 0.338720 -0.451660 3.37277 3.62283 5.36114 0.017261 0.009578 0.060600 3.34008 3.42244 12.59197 -0.209950 0.115463 0.257400 1.20356 6.15965 8.95365 -0.045765 -0.120106 0.093233 3.64701 6.09212 7.18926 0.015748 0.010910 0.107795 3.10689 5.82953 14.42725 -0.450182 -0.105469 -0.904346 1.05408 8.74028 3.43899 0.009589 0.004227 0.096169 0.80825 8.54511 10.86511 0.254629 -0.101765 -0.091196 3.45220 8.50379 5.35799 -0.002537 -0.043158 0.079599 3.31927 8.19731 12.61961 -0.063669 -0.199253 0.214255 6.03615 1.69686 9.06506 0.073183 -0.091287 -0.245013 8.42030 0.97298 7.22532 0.081210 -0.001647 -0.017901 7.90797 1.19349 14.45576 0.155992 0.048252 -0.050059 5.76205 3.60490 3.48479 0.013076 0.025474 0.081978 5.79472 4.14746 10.80471 -0.117088 0.886038 -0.269317 8.20043 3.39586 5.38124 0.036343 0.003614 0.094348 8.11704 3.44692 12.56192 -0.065854 -0.009371 -0.008646 6.10805 6.62384 9.02796 -0.038852 -0.075270 0.081897 8.48264 5.90085 7.15209 0.007540 0.029362 0.077736 7.91770 6.40267 15.29647 -0.045790 -0.142443 0.039159 5.83325 8.48218 3.46283 0.001681 0.019320 0.089092 5.69748 9.02149 10.85720 0.454113 -0.668315 0.582246 8.29882 8.29484 5.30974 0.012511 -0.014723 0.121642 8.14303 8.33524 12.77684 -0.018282 0.095846 -0.054918 9.39723 3.78667 15.24185 -0.040765 -0.063724 0.074103 5.28929 2.14961 15.28853 -0.114154 0.289861 0.211882 5.90708 4.83683 16.87524 0.408363 -0.244584 -0.129117 0.64439 0.17696 2.42622 -0.009332 -0.008947 -0.034276 0.74100 0.30869 10.27768 -0.118330 0.003380 -0.065678 2.88448 2.37469 6.29324 -0.002940 0.038251 -0.015612 2.97454 1.84822 12.95751 0.027463 -0.034235 0.018038 1.45151 2.64674 2.52576 0.007880 0.005843 -0.044341 1.46876 2.72366 9.72716 -0.028812 -0.079950 -0.023397 4.02164 4.79926 6.28100 0.012060 -0.106490 -0.055645 3.46433 4.30960 13.96878 -0.074585 0.027238 -0.173221 4.47974 3.03892 4.31776 0.053893 -0.022462 -0.047460 4.31661 3.68215 11.26569 -0.427885 -0.630502 1.315235 2.11706 4.27240 4.55941 -0.068243 0.017997 -0.051093 1.88243 3.96256 12.05431 -0.048521 -0.039065 -0.079658 2.55190 0.71329 8.35220 0.042176 0.000334 -0.024818 1.47397 0.72006 14.92308 -0.002178 0.007633 -0.002674 0.08341 1.43866 7.87971 -0.020964 0.025188 -0.031396 8.72884 2.25581 15.41701 0.011115 0.034881 -0.007564 0.44175 5.09899 2.57529 0.007167 -0.001739 -0.020160 0.63773 5.16482 10.10864 -0.231365 0.095271 -0.312872 2.95125 7.26048 6.28911 -0.020977 0.082025 -0.064449 3.66411 6.71254 13.15741 -0.166328 0.075711 0.011180 1.56248 7.45987 2.50371 0.003856 -0.014556 -0.036768 1.35048 7.61258 9.66019 -0.038297 0.083006 0.036791 4.05657 9.69745 6.29069 0.018938 -0.059396 -0.037519 3.63324 9.19991 13.86485 0.036118 -0.002718 -0.071133 4.59099 7.91576 4.35308 0.059321 0.007271 -0.040229 4.23281 8.50859 11.33557 0.451764 0.250834 -0.528279 2.22236 9.13945 4.50719 -0.065455 0.020275 -0.052950 1.77008 8.44275 12.17461 0.042001 0.026997 0.061069 2.64685 5.65476 8.40204 0.030284 0.019749 -0.053718 0.22681 6.28753 7.66557 0.003593 0.040659 -0.048893 9.02604 5.28397 15.88436 0.099639 -0.126701 0.048579 5.38392 9.65427 2.45359 0.028832 -0.019215 -0.029999 5.55520 0.81078 10.34841 0.077182 -0.059013 0.263810 7.91224 1.92803 6.01403 -0.025090 0.060000 -0.022786 7.62074 1.95323 13.02545 -0.050846 -0.011117 0.041692 6.28554 2.33641 2.54176 -0.006215 -0.007321 -0.035978 6.36658 3.19261 9.61539 0.053672 -0.042169 0.207819 8.51294 4.36385 6.64820 -0.009727 -0.108121 -0.087031 8.92980 4.18729 13.73281 0.019330 0.031366 -0.027826 9.44878 3.23774 4.36018 0.094900 -0.018242 -0.077695 9.16950 3.21020 11.41731 1.217748 -0.293353 -1.830478 6.92645 3.97821 4.56292 -0.073227 0.020673 -0.051223 6.83042 4.25960 12.05829 -0.046683 -0.004160 -0.024757 7.34095 0.97883 8.43504 -0.112195 0.034277 0.079082 6.49345 0.99287 15.27779 0.146226 -0.096556 0.079949 4.89956 1.84076 7.92183 0.046094 0.016927 0.063745 3.84788 1.44842 15.53345 -0.136171 -0.053596 0.106286 5.34721 4.79373 2.48188 0.014492 0.009100 -0.048472 5.67529 5.67096 10.26805 -0.187878 0.017858 -0.299555 7.99725 6.80777 5.89551 -0.021192 0.073402 -0.064894 8.04858 6.99582 13.75110 -0.057537 0.097688 -0.157482 6.32564 7.19929 2.52386 0.009833 -0.000213 -0.033395 6.26555 8.12359 9.63228 -0.020925 0.122338 -0.043377 8.61515 9.23336 6.60173 0.004074 -0.070824 -0.057627 8.62335 9.53661 13.90882 -0.164673 0.036034 0.100387 9.54610 8.16156 4.28925 0.095742 -0.006237 -0.073643 9.07397 8.10290 11.39116 -0.863736 0.202328 1.906192 7.02883 8.89158 4.49465 -0.087383 0.052022 -0.076421 6.70832 8.85019 12.17037 -0.042816 -0.020081 -0.005642 7.51065 6.08997 8.43386 -0.017259 -0.011995 -0.013387 6.48603 5.65087 15.53738 -0.158456 -0.188033 0.329225 5.01577 6.66898 7.83504 -0.025351 0.017559 -0.070327 3.90838 6.01234 15.81254 0.294023 -0.085822 0.106695 5.39425 3.35758 16.35683 0.109461 0.168868 0.125201 5.29225 2.67885 13.73084 -0.090465 0.166630 -0.148321 8.09495 7.61182 16.38031 0.235921 0.142568 0.221075 1.17956 3.56266 15.75270 -0.075359 0.065115 -0.019064 1.55220 6.32803 14.60287 0.145534 -0.080384 0.031554 7.15376 4.39880 17.89993 0.041448 -0.040797 -0.171119 4.93031 5.66522 17.93589 -0.245175 0.013416 -0.496671 0.95210 1.12076 2.52247 -0.001207 -0.005852 0.005847 1.89314 2.93082 1.70904 0.006321 -0.011816 0.021006 0.88183 5.99330 2.57623 -0.001700 -0.010765 0.011497 1.99364 7.70856 1.66965 0.000783 -0.009096 0.036337 5.71907 0.84666 2.54068 0.000929 -0.015456 -0.011967 6.66177 2.60193 1.68657 0.001245 -0.005963 0.025660 5.72170 5.71592 2.54705 0.005237 -0.008980 0.008608 6.71525 7.45201 1.67072 0.007427 -0.012137 0.032597 5.97721 2.24804 13.17537 0.060807 -0.037613 -0.037178 0.79242 0.16365 14.49333 0.051689 0.035653 0.009482 7.49989 8.36963 16.28909 -0.098113 0.176525 0.024709 1.43209 2.61482 15.77688 -0.019522 0.034800 -0.011816 1.06840 6.00778 15.38916 -0.022836 0.060763 -0.046161 7.88670 5.02816 17.98450 0.111253 0.037811 -0.019582 5.20887 5.59013 18.85369 0.299658 -0.160587 0.395235 3.60171 6.54309 16.55719 -0.076808 0.069803 0.136732 ----------------------------------------------------------------------------------- total drift: 0.019714 -0.023121 0.060271 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4160948123 eV energy without entropy= -846.5569034229 energy(sigma->0) = -846.46303102 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.987 0.504 2.121 4 0.627 0.982 0.504 2.113 5 0.622 0.992 0.526 2.140 6 0.619 0.975 0.509 2.103 7 0.605 0.922 0.467 1.995 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.989 0.504 2.124 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.627 0.997 0.526 2.150 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.470 2.036 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.128 20 0.617 0.981 0.520 2.118 21 0.637 1.035 0.560 2.233 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.942 0.467 2.029 25 0.629 0.983 0.501 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.427 1.912 29 0.622 0.951 0.469 2.041 30 0.624 0.974 0.496 2.095 31 0.612 0.920 0.446 1.978 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.971 0.006 4.214 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 1.236 2.992 0.006 4.234 40 1.235 2.990 0.006 4.230 41 1.235 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 2.997 0.006 4.241 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.238 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.988 0.006 4.229 51 1.239 2.985 0.006 4.230 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 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.952 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.248 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.241 2.954 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.978 0.008 4.228 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.236 82 1.228 2.966 0.004 4.199 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.944 0.005 4.183 87 1.229 3.008 0.004 4.242 88 1.238 2.957 0.006 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.979 0.004 4.212 91 1.231 3.009 0.005 4.245 92 1.239 2.965 0.006 4.211 93 1.230 3.008 0.005 4.243 94 1.239 2.995 0.010 4.244 95 1.227 2.994 0.004 4.225 96 1.246 2.982 0.011 4.239 97 1.243 2.961 0.011 4.216 98 1.246 2.955 0.011 4.211 99 1.244 2.958 0.010 4.212 100 1.246 2.947 0.011 4.203 101 1.246 2.954 0.011 4.211 102 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 0.147 0.006 0.000 0.153 112 0.154 0.006 0.000 0.160 113 0.147 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.157 0.006 0.000 0.163 117 0.152 0.006 0.000 0.159 -------------------------------------------------- tot 108.13 239.27 16.08 363.48 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1077.438 User time (sec): 881.555 System time (sec): 195.883 Elapsed time (sec): 1078.147 Maximum memory used (kb): 946680. Average memory used (kb): N/A Minor page faults: 321333 Major page faults: 0 Voluntary context switches: 24848