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 2025.07.02 01:50:18 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 0.302 0.090 0.609- 55 1.63 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 1.59 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.314 0.597 0.613- 39 1.62 94 1.62 51 1.63 99 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 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.611 0.494 0.721- 95 1.64 100 1.65 92 1.66 101 1.66 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.304 0.188 0.552- 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 0.351 0.441 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.59 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.150 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.233 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 0.369 0.688 0.559- 14 1.61 10 1.63 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.944 0.592- 3 1.63 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.870 0.520- 14 1.63 12 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.927 0.544 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 0.780 0.202 0.557- 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 0.431 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.58 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.438 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.665 0.106 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.391 0.152 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.823 0.720 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.880 0.979 0.595- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.70 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.667 0.583 0.666- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.671- 117 0.97 10 1.62 95 0.555 0.345 0.699- 30 1.61 31 1.64 96 0.540 0.278 0.586- 110 0.98 30 1.66 97 0.837 0.786 0.700- 112 0.97 24 1.64 98 0.121 0.369 0.672- 113 0.98 29 1.62 99 0.156 0.649 0.622- 114 0.98 10 1.64 100 0.740 0.453 0.764- 115 0.97 31 1.65 101 0.504 0.575 0.765- 116 0.97 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 0.611 0.233 0.563- 96 0.98 111 0.080 0.016 0.619- 45 0.98 112 0.773 0.862 0.697- 97 0.97 113 0.147 0.272 0.674- 98 0.98 114 0.108 0.618 0.657- 99 0.98 115 0.814 0.520 0.767- 100 0.97 116 0.539 0.571 0.804- 101 0.97 117 0.369 0.663 0.705- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.302406280 0.089537780 0.609252940 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341551830 0.349340100 0.536871050 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.314243370 0.597163940 0.613079080 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339211060 0.842188100 0.538542560 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.809770000 0.124524850 0.617805660 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832654780 0.354224580 0.536221630 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813570140 0.660323910 0.654118990 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834462090 0.856819750 0.545539480 0.963724630 0.390174450 0.650773480 0.539723570 0.223800310 0.653261650 0.611454640 0.494401150 0.721263620 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.303955740 0.187794880 0.552200080 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.351264600 0.441156520 0.594897190 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192590160 0.405778370 0.514234980 0.261885800 0.073200270 0.356510000 0.149601090 0.073543920 0.636919730 0.008559350 0.147641230 0.336342060 0.896120300 0.232831640 0.658429610 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.368716610 0.687709970 0.559143250 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373212570 0.944223270 0.591804060 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180825290 0.870350030 0.520070040 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927318340 0.544147460 0.678279620 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.779899280 0.202139920 0.556709470 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915920780 0.430609500 0.586241200 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700810270 0.437637200 0.514603770 0.753356380 0.100451130 0.360046030 0.664791690 0.105687370 0.653278810 0.502812360 0.188906410 0.338139770 0.390886040 0.152008660 0.662993170 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823312420 0.719806800 0.587422700 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880261380 0.979340900 0.594829800 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687538380 0.908294170 0.519366710 0.770772090 0.624976230 0.359995680 0.667119570 0.583254670 0.665683470 0.514737690 0.684396840 0.334435130 0.401915980 0.615127020 0.671425690 0.555283460 0.345145490 0.699288220 0.540269920 0.278278170 0.586351480 0.836822520 0.785882400 0.700042720 0.120514580 0.368855050 0.672316900 0.156104000 0.648912800 0.622361940 0.740385140 0.452998730 0.763841820 0.503974120 0.574731950 0.765084810 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 0.611224890 0.232736500 0.563187990 0.079791730 0.016455710 0.618688870 0.772890340 0.862288100 0.697355760 0.147441110 0.272099490 0.673632920 0.107864590 0.618157450 0.656609900 0.813793360 0.519941180 0.766761160 0.538804090 0.571072430 0.803986130 0.368830330 0.662752730 0.705252510 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 0.30240628 0.08953778 0.60925294 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34155183 0.34934010 0.53687105 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31424337 0.59716394 0.61307908 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33921106 0.84218810 0.53854256 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.80977000 0.12452485 0.61780566 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83265478 0.35422458 0.53622163 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81357014 0.66032391 0.65411899 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83446209 0.85681975 0.54553948 0.96372463 0.39017445 0.65077348 0.53972357 0.22380031 0.65326165 0.61145464 0.49440115 0.72126362 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30395574 0.18779488 0.55220008 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35126460 0.44115652 0.59489719 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19259016 0.40577837 0.51423498 0.26188580 0.07320027 0.35651000 0.14960109 0.07354392 0.63691973 0.00855935 0.14764123 0.33634206 0.89612030 0.23283164 0.65842961 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.36871661 0.68770997 0.55914325 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37321257 0.94422327 0.59180406 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18082529 0.87035003 0.52007004 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92731834 0.54414746 0.67827962 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.77989928 0.20213992 0.55670947 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91592078 0.43060950 0.58624120 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70081027 0.43763720 0.51460377 0.75335638 0.10045113 0.36004603 0.66479169 0.10568737 0.65327881 0.50281236 0.18890641 0.33813977 0.39088604 0.15200866 0.66299317 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82331242 0.71980680 0.58742270 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88026138 0.97934090 0.59482980 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68753838 0.90829417 0.51936671 0.77077209 0.62497623 0.35999568 0.66711957 0.58325467 0.66568347 0.51473769 0.68439684 0.33443513 0.40191598 0.61512702 0.67142569 0.55528346 0.34514549 0.69928822 0.54026992 0.27827817 0.58635148 0.83682252 0.78588240 0.70004272 0.12051458 0.36885505 0.67231690 0.15610400 0.64891280 0.62236194 0.74038514 0.45299873 0.76384182 0.50397412 0.57473195 0.76508481 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 0.61122489 0.23273650 0.56318799 0.07979173 0.01645571 0.61868887 0.77289034 0.86228810 0.69735576 0.14744111 0.27209949 0.67363292 0.10786459 0.61815745 0.65660990 0.81379336 0.51994118 0.76676116 0.53880409 0.57107243 0.80398613 0.36883033 0.66275273 0.70525251 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.94674356 0.87248478 14.27338292 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32819033 3.40408172 12.57764316 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.06208796 5.81895652 14.36302050 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30538112 8.20655035 12.61680276 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89065801 1.21340999 14.47375330 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11365463 3.45167766 12.56242876 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92768779 6.43440748 15.32449038 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13126563 8.34912583 12.78072436 9.39084119 3.80198470 15.24611284 5.25923918 2.18078184 15.30440489 5.95820968 4.81760301 16.89753329 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96184200 1.82993341 12.93676677 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.42283467 4.29877030 13.93706100 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87666015 3.95403429 12.04733256 2.55189904 0.71328685 8.35220220 1.45776089 0.71663549 14.92155162 0.08340505 1.43866339 7.87971415 8.73208296 2.26878601 15.42547821 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.59289264 6.70126601 13.09942914 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63670271 9.20081369 13.86459614 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76201949 8.48096920 12.18403447 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03608665 5.30234698 15.89051789 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.59958815 1.96971607 13.04241132 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92502517 4.19599676 13.73427124 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82891953 4.26447692 12.05597245 7.34094564 0.97882796 8.43504318 6.47794296 1.02985155 15.30480691 4.89956454 1.84076451 7.92183033 3.80891866 1.48122103 15.53239183 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02261968 7.01402780 13.76195104 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.57754857 9.54301112 13.93548221 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.69959399 8.85070905 12.16755708 7.51064989 6.08996838 8.43386359 6.50062657 5.68342015 15.59541932 5.01576877 6.66898182 7.83503921 3.91639792 5.99399452 15.72994621 5.41085972 3.36320810 16.38270065 5.26456299 2.71163154 13.73685484 8.15426642 7.65788959 16.40037683 1.17433263 3.59424164 15.75082519 1.52112733 6.32321398 14.58049637 7.21454973 4.41416458 17.89504173 4.91088510 5.60037204 17.92416210 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 5.95597092 2.26785893 13.19418801 0.77751615 0.16034970 14.49444487 7.53129080 8.40241118 16.33742759 1.43671336 2.65142450 15.78165649 1.05106708 6.02352400 15.38284662 7.92986291 5.06647324 17.96343509 5.25027947 5.56471250 18.83552978 3.59400076 6.45807468 16.52243012 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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) : 0.4236929E+04 (-0.2386349E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -76193.41502319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97774650 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00851608 eigenvalues EBANDS = -1930.40091949 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.92939151 eV energy without entropy = 4236.93790759 energy(sigma->0) = 4236.93223020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4666928E+04 (-0.4568367E+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 = 46087.71618738 -Hartree energ DENC = -76193.41502319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97774650 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01167729 eigenvalues EBANDS = -6597.34925593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.99875155 eV energy without entropy = -430.01042885 energy(sigma->0) = -430.00264398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5130071E+03 (-0.5108620E+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 = 46087.71618738 -Hartree energ DENC = -76193.41502319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97774650 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18613507 eigenvalues EBANDS = -7110.53083336 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.00587120 eV energy without entropy = -943.19200627 energy(sigma->0) = -943.06791622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1217275E+02 (-0.1212793E+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 = 46087.71618738 -Hartree energ DENC = -76193.41502319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97774650 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18942544 eigenvalues EBANDS = -7122.70687347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.17862094 eV energy without entropy = -955.36804639 energy(sigma->0) = -955.24176276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3993245E+00 (-0.3988010E+00) number of electron 560.0000450 magnetization augmentation part 51.8854213 magnetization Broyden mixing: rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01 rms(prec ) = 0.84378E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -76193.41502319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97774650 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18925293 eigenvalues EBANDS = -7123.10602544 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57794542 eV energy without entropy = -955.76719835 energy(sigma->0) = -955.64102973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080139E+03 (-0.4716857E+02) number of electron 560.0000379 magnetization augmentation part 42.2464533 magnetization Broyden mixing: rms(total) = 0.37620E+01 rms(broyden)= 0.37596E+01 rms(prec ) = 0.37955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 1.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -77517.46980334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.82895941 PAW double counting = 45902.22133949 -45505.59218100 entropy T*S EENTRO = 0.06241684 eigenvalues EBANDS = -5751.04817323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.56408345 eV energy without entropy = -847.62650029 energy(sigma->0) = -847.58488907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5624640E+00 (-0.1477640E+01) number of electron 560.0000378 magnetization augmentation part 41.5619031 magnetization Broyden mixing: rms(total) = 0.14759E+01 rms(broyden)= 0.14757E+01 rms(prec ) = 0.15055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 1.2846 1.2846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -77736.15094028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.98302094 PAW double counting = 65517.72666412 -65120.77878608 entropy T*S EENTRO = 0.09489162 eigenvalues EBANDS = -5543.30982815 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00161945 eV energy without entropy = -847.09651108 energy(sigma->0) = -847.03324999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3387334E+00 (-0.1546077E+00) number of electron 560.0000381 magnetization augmentation part 41.7824791 magnetization Broyden mixing: rms(total) = 0.60131E+00 rms(broyden)= 0.60124E+00 rms(prec ) = 0.62045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 1.0778 1.0778 2.3564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -77849.25717388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.02321492 PAW double counting = 75851.69276448 -75454.77134857 entropy T*S EENTRO = 0.04596293 eigenvalues EBANDS = -5433.82966429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66288604 eV energy without entropy = -846.70884897 energy(sigma->0) = -846.67820702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.9203265E-01 (-0.7486155E-01) number of electron 560.0000379 magnetization augmentation part 41.7015945 magnetization Broyden mixing: rms(total) = 0.14379E+00 rms(broyden)= 0.14351E+00 rms(prec ) = 0.16017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.4666 1.1246 1.1246 0.8439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -77973.11904243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.32149290 PAW double counting = 82905.77186747 -82509.41869851 entropy T*S EENTRO = 0.08420001 eigenvalues EBANDS = -5314.64403121 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57085340 eV energy without entropy = -846.65505341 energy(sigma->0) = -846.59892007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.4030818E-01 (-0.2008828E-01) number of electron 560.0000381 magnetization augmentation part 41.6761316 magnetization Broyden mixing: rms(total) = 0.12511E+00 rms(broyden)= 0.12469E+00 rms(prec ) = 0.14006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 2.5283 1.1397 1.1397 0.7235 0.7235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -77996.20621770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14247340 PAW double counting = 83121.42608445 -82725.07012566 entropy T*S EENTRO = 0.12828400 eigenvalues EBANDS = -5292.38440210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53054522 eV energy without entropy = -846.65882922 energy(sigma->0) = -846.57330655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.3176229E-03 (-0.1324724E-01) number of electron 560.0000378 magnetization augmentation part 41.6752525 magnetization Broyden mixing: rms(total) = 0.92401E-01 rms(broyden)= 0.91724E-01 rms(prec ) = 0.11295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 2.5469 1.4827 1.0324 0.9465 0.9465 0.4070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78010.03694630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36052642 PAW double counting = 83170.03984934 -82773.65731591 entropy T*S EENTRO = 0.12888932 eigenvalues EBANDS = -5278.79858884 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53022760 eV energy without entropy = -846.65911692 energy(sigma->0) = -846.57319070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.1027647E-01 (-0.1004442E-01) number of electron 560.0000379 magnetization augmentation part 41.6752653 magnetization Broyden mixing: rms(total) = 0.94437E-01 rms(broyden)= 0.93764E-01 rms(prec ) = 0.11127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0858 2.5523 1.4501 1.0424 0.8691 0.8691 0.5367 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78021.40425538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53236232 PAW double counting = 82880.69692538 -82484.24624194 entropy T*S EENTRO = 0.13332223 eigenvalues EBANDS = -5267.66542211 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51995113 eV energy without entropy = -846.65327336 energy(sigma->0) = -846.56439187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.1105517E-01 (-0.4865899E-02) number of electron 560.0000379 magnetization augmentation part 41.6711940 magnetization Broyden mixing: rms(total) = 0.40381E-01 rms(broyden)= 0.40041E-01 rms(prec ) = 0.51064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 2.5513 1.8573 0.9462 0.9462 0.9501 0.6381 0.6381 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78026.52744969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57070349 PAW double counting = 82863.07907021 -82466.62276181 entropy T*S EENTRO = 0.13902894 eigenvalues EBANDS = -5262.58084546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50889596 eV energy without entropy = -846.64792490 energy(sigma->0) = -846.55523894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.2369990E-02 (-0.1844277E-02) number of electron 560.0000379 magnetization augmentation part 41.6729122 magnetization Broyden mixing: rms(total) = 0.38436E-01 rms(broyden)= 0.38275E-01 rms(prec ) = 0.51306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 2.5521 2.0922 0.9851 0.9851 0.9008 0.7328 0.5861 0.5861 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78039.24504059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66332478 PAW double counting = 82637.64750260 -82241.13506573 entropy T*S EENTRO = 0.14268885 eigenvalues EBANDS = -5250.01329425 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50652597 eV energy without entropy = -846.64921482 energy(sigma->0) = -846.55408892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.2471766E-02 (-0.1038554E-02) number of electron 560.0000379 magnetization augmentation part 41.6718988 magnetization Broyden mixing: rms(total) = 0.25652E-01 rms(broyden)= 0.25505E-01 rms(prec ) = 0.35353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 2.5619 2.5619 1.0586 1.0586 0.9310 0.9310 0.5635 0.5635 0.3923 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78048.15439941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72209864 PAW double counting = 82537.19431677 -82140.65587798 entropy T*S EENTRO = 0.14351474 eigenvalues EBANDS = -5241.18706534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50405420 eV energy without entropy = -846.64756894 energy(sigma->0) = -846.55189245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.5197012E-03 (-0.7838227E-03) number of electron 560.0000379 magnetization augmentation part 41.6719071 magnetization Broyden mixing: rms(total) = 0.32637E-01 rms(broyden)= 0.32478E-01 rms(prec ) = 0.44519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0499 2.6247 2.5131 1.0786 1.0786 0.9303 0.9303 0.7011 0.5635 0.5635 0.3133 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78058.31681333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77462808 PAW double counting = 82435.55222144 -82038.98756085 entropy T*S EENTRO = 0.14691787 eigenvalues EBANDS = -5231.10732549 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50457390 eV energy without entropy = -846.65149178 energy(sigma->0) = -846.55354653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.7991452E-03 (-0.5149852E-03) number of electron 560.0000379 magnetization augmentation part 41.6721708 magnetization Broyden mixing: rms(total) = 0.11559E-01 rms(broyden)= 0.11284E-01 rms(prec ) = 0.18241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 2.7809 2.4830 1.1830 1.1830 1.0269 1.0269 0.9342 0.5936 0.5936 0.5079 0.3075 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78064.50950257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80149088 PAW double counting = 82444.24710758 -82047.67609641 entropy T*S EENTRO = 0.14672950 eigenvalues EBANDS = -5224.94686212 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50377476 eV energy without entropy = -846.65050426 energy(sigma->0) = -846.55268459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.2318071E-02 (-0.2606368E-03) number of electron 560.0000379 magnetization augmentation part 41.6721176 magnetization Broyden mixing: rms(total) = 0.12608E-01 rms(broyden)= 0.12573E-01 rms(prec ) = 0.16995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0885 3.0834 2.5722 1.1947 1.1947 1.2195 1.2195 0.7673 0.7673 0.5555 0.5555 0.4595 0.3106 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78073.66839210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83584993 PAW double counting = 82455.14923303 -82058.57082303 entropy T*S EENTRO = 0.14751693 eigenvalues EBANDS = -5215.83283596 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50609283 eV energy without entropy = -846.65360976 energy(sigma->0) = -846.55526514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.2638898E-02 (-0.2098581E-03) number of electron 560.0000379 magnetization augmentation part 41.6716496 magnetization Broyden mixing: rms(total) = 0.88795E-02 rms(broyden)= 0.88147E-02 rms(prec ) = 0.12526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 3.5163 2.5888 1.9420 1.0865 1.0865 1.0614 0.8082 0.8082 0.5969 0.5969 0.6156 0.4811 0.3107 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78081.69765925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86217821 PAW double counting = 82448.02277680 -82051.43849393 entropy T*S EENTRO = 0.14911099 eigenvalues EBANDS = -5207.84000292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50873173 eV energy without entropy = -846.65784271 energy(sigma->0) = -846.55843539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3157334E-02 (-0.8940002E-04) number of electron 560.0000379 magnetization augmentation part 41.6713520 magnetization Broyden mixing: rms(total) = 0.52002E-02 rms(broyden)= 0.51294E-02 rms(prec ) = 0.72639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2330 4.4693 2.6563 2.4480 1.1751 1.1751 1.0806 1.0806 0.8654 0.6961 0.6961 0.5542 0.5542 0.4827 0.3110 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78088.10604921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87714146 PAW double counting = 82474.12054099 -82077.53813814 entropy T*S EENTRO = 0.14943141 eigenvalues EBANDS = -5201.44817396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51188906 eV energy without entropy = -846.66132047 energy(sigma->0) = -846.56169953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2920172E-02 (-0.6239399E-04) number of electron 560.0000379 magnetization augmentation part 41.6707687 magnetization Broyden mixing: rms(total) = 0.57153E-02 rms(broyden)= 0.57008E-02 rms(prec ) = 0.69905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 5.4044 2.6423 2.3255 1.3757 1.0746 1.0746 0.9636 0.9636 0.7963 0.7963 0.6167 0.6167 0.5430 0.5006 0.3112 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78093.29352376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88831771 PAW double counting = 82500.81172829 -82104.23415162 entropy T*S EENTRO = 0.14995595 eigenvalues EBANDS = -5196.27049418 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51480923 eV energy without entropy = -846.66476518 energy(sigma->0) = -846.56479455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.9425522E-03 (-0.2190844E-04) number of electron 560.0000379 magnetization augmentation part 41.6706236 magnetization Broyden mixing: rms(total) = 0.30095E-02 rms(broyden)= 0.29813E-02 rms(prec ) = 0.36009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 5.5755 2.6683 2.3169 1.5841 1.0873 1.0873 1.0218 1.0218 0.8344 0.8344 0.6235 0.6235 0.5140 0.5140 0.4657 0.3111 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78094.66427551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89015087 PAW double counting = 82495.06755386 -82098.49007524 entropy T*S EENTRO = 0.14996868 eigenvalues EBANDS = -5194.90243282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51575179 eV energy without entropy = -846.66572047 energy(sigma->0) = -846.56574135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3516896E-03 (-0.7957660E-05) number of electron 560.0000379 magnetization augmentation part 41.6705484 magnetization Broyden mixing: rms(total) = 0.23569E-02 rms(broyden)= 0.23515E-02 rms(prec ) = 0.28167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 5.7578 2.7194 2.4571 1.5847 1.1723 1.1723 1.0065 1.0065 0.7828 0.7828 0.6893 0.6893 0.6632 0.5912 0.5912 0.4850 0.3111 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78094.87943954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88862222 PAW double counting = 82496.64102100 -82100.06401417 entropy T*S EENTRO = 0.14976785 eigenvalues EBANDS = -5194.68541920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51610347 eV energy without entropy = -846.66587132 energy(sigma->0) = -846.56602609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.4782259E-03 (-0.4292139E-05) number of electron 560.0000379 magnetization augmentation part 41.6708746 magnetization Broyden mixing: rms(total) = 0.12321E-02 rms(broyden)= 0.12238E-02 rms(prec ) = 0.14930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 6.6170 2.8411 2.4133 2.3262 1.1334 1.1334 1.0653 1.0653 0.8011 0.8011 0.8507 0.8507 0.6835 0.6835 0.5570 0.5570 0.4816 0.3111 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78095.16279943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88557862 PAW double counting = 82501.72306678 -82105.14699412 entropy T*S EENTRO = 0.14956345 eigenvalues EBANDS = -5194.39835537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51658170 eV energy without entropy = -846.66614515 energy(sigma->0) = -846.56643618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3153929E-03 (-0.2030632E-05) number of electron 560.0000379 magnetization augmentation part 41.6707848 magnetization Broyden mixing: rms(total) = 0.69351E-03 rms(broyden)= 0.69208E-03 rms(prec ) = 0.87281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 6.9952 3.0147 2.6165 2.2008 1.4739 1.0848 1.0848 1.0934 1.0934 0.8180 0.8180 0.7273 0.7273 0.7019 0.7019 0.5615 0.5615 0.4819 0.3111 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78095.56620137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88588675 PAW double counting = 82500.61837897 -82104.04277985 entropy T*S EENTRO = 0.14953873 eigenvalues EBANDS = -5193.99507870 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51689709 eV energy without entropy = -846.66643582 energy(sigma->0) = -846.56674334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1386151E-03 (-0.7730873E-06) number of electron 560.0000379 magnetization augmentation part 41.6707669 magnetization Broyden mixing: rms(total) = 0.46501E-03 rms(broyden)= 0.46402E-03 rms(prec ) = 0.57557E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 7.3828 3.3505 2.6019 2.2042 1.9287 1.1961 1.0909 1.0909 1.0289 0.7894 0.7894 0.7508 0.7508 0.7599 0.7599 0.7350 0.5640 0.5640 0.4821 0.3111 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78095.69308711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88623757 PAW double counting = 82500.72570224 -82104.15013552 entropy T*S EENTRO = 0.14946782 eigenvalues EBANDS = -5193.86857909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51703571 eV energy without entropy = -846.66650353 energy(sigma->0) = -846.56685832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.7690872E-04 (-0.5291879E-06) number of electron 560.0000379 magnetization augmentation part 41.6707585 magnetization Broyden mixing: rms(total) = 0.23974E-03 rms(broyden)= 0.23907E-03 rms(prec ) = 0.29849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 7.6445 3.5674 2.5288 2.5288 1.9354 1.0468 1.0468 1.1181 1.1181 1.0829 1.0829 0.7916 0.7916 0.7236 0.7236 0.6820 0.6820 0.5637 0.5637 0.4821 0.3111 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78095.73931933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88617499 PAW double counting = 82499.78745741 -82103.21166660 entropy T*S EENTRO = 0.14943358 eigenvalues EBANDS = -5193.82255103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51711262 eV energy without entropy = -846.66654620 energy(sigma->0) = -846.56692381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2385052E-04 (-0.2371303E-06) number of electron 560.0000379 magnetization augmentation part 41.6707715 magnetization Broyden mixing: rms(total) = 0.20989E-03 rms(broyden)= 0.20975E-03 rms(prec ) = 0.24188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 7.6526 3.6350 2.5649 2.5649 2.3988 1.3593 1.3593 1.0564 1.0564 1.0720 1.0720 0.7960 0.7960 0.7603 0.7603 0.6828 0.6828 0.6210 0.5631 0.5631 0.4822 0.3111 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78095.75057347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88613398 PAW double counting = 82499.14923486 -82102.57323259 entropy T*S EENTRO = 0.14940589 eigenvalues EBANDS = -5193.81146351 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51713647 eV energy without entropy = -846.66654236 energy(sigma->0) = -846.56693843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1065158E-04 (-0.1276373E-06) number of electron 560.0000379 magnetization augmentation part 41.6707795 magnetization Broyden mixing: rms(total) = 0.18483E-03 rms(broyden)= 0.18436E-03 rms(prec ) = 0.22601E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 8.0197 4.6865 2.7462 2.4945 2.4945 1.6135 1.0790 1.0790 1.1501 1.1501 0.9772 0.9772 0.7866 0.7866 0.9254 0.7253 0.7253 0.6998 0.6998 0.5640 0.5640 0.4821 0.3111 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78095.73734977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88610123 PAW double counting = 82499.06846597 -82102.49236136 entropy T*S EENTRO = 0.14937293 eigenvalues EBANDS = -5193.82473449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51714712 eV energy without entropy = -846.66652005 energy(sigma->0) = -846.56693810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5074733E-05 (-0.7912671E-07) number of electron 560.0000379 magnetization augmentation part 41.6707795 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.71618738 -Hartree energ DENC = -78095.74196652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88626291 PAW double counting = 82498.94138412 -82102.36524443 entropy T*S EENTRO = 0.14935286 eigenvalues EBANDS = -5193.82029951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51715219 eV energy without entropy = -846.66650506 energy(sigma->0) = -846.56693648 -------------------------------------------------------------------------------------------------------- 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 -90.0999 2 -90.1174 3 -90.1587 4 -89.9204 5 -89.9616 6 -90.1088 7 -90.2562 8 -90.0552 9 -90.0693 10 -89.6118 11 -89.9203 12 -90.2297 13 -90.1065 14 -90.0301 15 -90.2279 16 -90.0783 17 -90.9837 18 -89.9240 19 -90.2002 20 -90.0757 21 -90.2667 22 -90.0161 23 -89.9998 24 -90.5212 25 -89.9253 26 -90.3363 27 -90.0879 28 -91.1056 29 -90.6292 30 -90.4504 31 -90.1649 32 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-.628E+01 -.542E+01 -.710E+00 -.125E-03 -.191E-03 -.973E-05 -.109E+02 -.121E+02 -.196E+03 0.136E+02 0.118E+02 0.204E+03 -.269E+01 0.190E+00 -.780E+01 -.236E-04 -.763E-04 -.204E-03 0.439E+02 -.663E+02 -.206E+03 -.463E+02 0.701E+02 0.213E+03 0.249E+01 -.385E+01 -.692E+01 0.141E-04 -.146E-04 0.157E-03 ----------------------------------------------------------------------------------------------- -.950E+02 -.795E+02 0.504E+02 0.924E-13 0.128E-12 0.102E-11 0.950E+02 0.794E+02 -.503E+02 0.112E-02 -.237E-02 0.193E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.047083 0.009298 0.039695 3.58959 1.21708 7.20073 -0.061034 -0.050245 0.025500 2.94674 0.87248 14.27338 0.044798 -0.028461 -0.048329 0.92656 3.88259 3.51145 -0.025812 -0.003267 0.085233 0.85831 3.73111 10.84176 -0.226311 0.294972 -0.685596 3.37277 3.62283 5.36114 0.018096 0.009962 0.073953 3.32819 3.40408 12.57764 -0.038556 -0.052293 0.048595 1.20356 6.15965 8.95365 -0.044259 -0.162749 0.090077 3.64701 6.09212 7.18926 0.036781 0.018005 0.111568 3.06209 5.81896 14.36302 -0.075824 -0.078269 0.112779 1.05408 8.74028 3.43899 0.015711 0.000980 0.093916 0.80825 8.54511 10.86511 0.190020 0.026520 -0.041310 3.45220 8.50379 5.35799 -0.001776 -0.043166 0.094477 3.30538 8.20655 12.61680 0.083937 0.092141 -0.051378 6.03615 1.69686 9.06506 0.064340 -0.095982 -0.221103 8.42030 0.97298 7.22532 0.067361 0.002205 -0.001354 7.89066 1.21341 14.47375 0.024661 0.026466 0.022965 5.76205 3.60490 3.48479 0.012356 0.020493 0.081382 5.79472 4.14746 10.80471 -0.178882 0.896474 -0.318218 8.20043 3.39586 5.38124 0.034011 -0.000852 0.100170 8.11365 3.45168 12.56243 0.022071 0.026638 -0.002359 6.10805 6.62384 9.02796 -0.053144 -0.066904 0.114016 8.48264 5.90085 7.15209 -0.012720 0.030659 0.091073 7.92769 6.43441 15.32449 -0.002675 0.045180 -0.011045 5.83325 8.48218 3.46283 -0.000541 0.013957 0.088133 5.69748 9.02149 10.85720 0.299147 -0.656696 0.478379 8.29882 8.29484 5.30974 0.010612 -0.017558 0.127091 8.13127 8.34913 12.78072 0.057444 -0.025287 0.002948 9.39084 3.80198 15.24611 -0.056874 -0.026301 0.012646 5.25924 2.18078 15.30440 0.000502 -0.065918 -0.089362 5.95821 4.81760 16.89753 -0.032321 0.060043 0.003434 0.64439 0.17696 2.42622 -0.010880 -0.009162 -0.032763 0.74100 0.30869 10.27768 -0.131205 0.039077 -0.141608 2.88448 2.37469 6.29324 -0.005307 0.041323 -0.021349 2.96184 1.82993 12.93677 0.032590 -0.046090 0.054493 1.45151 2.64674 2.52576 0.006022 0.007562 -0.041935 1.46876 2.72366 9.72716 -0.029969 -0.083045 -0.054611 4.02164 4.79926 6.28100 0.008636 -0.110869 -0.060393 3.42283 4.29877 13.93706 -0.005622 0.006622 -0.011920 4.47974 3.03892 4.31776 0.056102 -0.021736 -0.051537 4.31661 3.68215 11.26569 -0.454488 -0.671393 1.247984 2.11706 4.27240 4.55941 -0.071717 0.018514 -0.055163 1.87666 3.95403 12.04733 -0.004923 0.004498 -0.012636 2.55190 0.71329 8.35220 0.039877 0.001899 -0.028615 1.45776 0.71664 14.92155 0.009165 0.015477 -0.015415 0.08341 1.43866 7.87971 -0.018667 0.030373 -0.042792 8.73208 2.26879 15.42548 -0.018259 0.039376 -0.012678 0.44175 5.09899 2.57529 0.004560 -0.002332 -0.019390 0.63773 5.16482 10.10864 -0.230958 0.113237 -0.326907 2.95125 7.26048 6.28911 -0.024814 0.083821 -0.069024 3.59289 6.70127 13.09943 0.059173 -0.025795 -0.087355 1.56248 7.45987 2.50371 0.001964 -0.012788 -0.034106 1.35048 7.61258 9.66019 -0.017049 0.099100 0.108198 4.05657 9.69745 6.29069 0.017006 -0.062526 -0.043763 3.63670 9.20081 13.86460 -0.033052 0.060263 0.052990 4.59099 7.91576 4.35308 0.062270 0.008141 -0.044866 4.23281 8.50859 11.33557 0.356304 0.248935 -0.446506 2.22236 9.13945 4.50719 -0.069324 0.020688 -0.057007 1.76202 8.48097 12.18403 -0.095640 0.009621 -0.071906 2.64685 5.65476 8.40204 0.018068 0.022575 -0.050820 0.22681 6.28753 7.66557 0.012501 0.048008 -0.046413 9.03609 5.30235 15.89052 0.024057 -0.020538 -0.020579 5.38392 9.65427 2.45359 0.028570 -0.019199 -0.028986 5.55520 0.81078 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0.033716 0.95210 1.12076 2.52247 -0.001121 -0.003773 0.005023 1.89314 2.93082 1.70904 0.006728 -0.012129 0.018299 0.88183 5.99330 2.57623 -0.000652 -0.007599 0.010422 1.99364 7.70856 1.66965 0.000966 -0.009860 0.033838 5.71907 0.84666 2.54068 0.000932 -0.013066 -0.012656 6.66177 2.60193 1.68657 0.001461 -0.006275 0.023258 5.72170 5.71592 2.54705 0.005322 -0.006391 0.007812 6.71525 7.45201 1.67072 0.007509 -0.012718 0.030205 5.95597 2.26786 13.19419 0.008301 0.043615 0.004880 0.77752 0.16035 14.49444 -0.019633 -0.009207 -0.015516 7.53129 8.40241 16.33743 0.047350 0.001018 0.026604 1.43671 2.65142 15.78166 0.029567 -0.013477 0.006694 1.05107 6.02352 15.38285 -0.021006 0.021178 -0.036000 7.92986 5.06647 17.96344 0.104829 -0.036050 -0.008320 5.25028 5.56471 18.83553 -0.009901 -0.034667 -0.029681 3.59400 6.45807 16.52243 0.062435 -0.107416 -0.210092 ----------------------------------------------------------------------------------- total drift: 0.034480 -0.026390 0.069695 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5171521944 eV energy without entropy= -846.6665050552 energy(sigma->0) = -846.56693648 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.980 0.497 2.107 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.476 2.016 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.997 0.512 2.142 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.531 2.161 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.471 2.036 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.636 1.033 0.558 2.227 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.933 0.458 2.008 25 0.629 0.983 0.501 2.112 26 0.616 0.967 0.504 2.087 27 0.617 0.981 0.519 2.116 28 0.597 0.882 0.424 1.904 29 0.622 0.952 0.471 2.045 30 0.624 0.970 0.491 2.085 31 0.618 0.943 0.466 2.027 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.972 0.006 4.214 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.998 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.239 3.004 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.995 0.006 4.241 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.982 0.007 4.230 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.953 0.006 4.200 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 1.242 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.952 0.006 4.199 77 1.231 3.006 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.962 0.004 4.195 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.952 0.005 4.196 89 1.233 2.993 0.005 4.232 90 1.229 2.983 0.004 4.217 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.240 2.982 0.010 4.233 95 1.228 3.002 0.004 4.234 96 1.246 2.976 0.011 4.233 97 1.244 2.952 0.011 4.207 98 1.246 2.957 0.011 4.214 99 1.244 2.960 0.010 4.215 100 1.244 2.956 0.011 4.211 101 1.248 2.945 0.011 4.204 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.160 116 0.154 0.006 0.000 0.160 117 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 108.14 239.30 16.11 363.55 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1087.963 User time (sec): 867.853 System time (sec): 220.110 Elapsed time (sec): 1088.675 Maximum memory used (kb): 949764. Average memory used (kb): N/A Minor page faults: 345538 Major page faults: 0 Voluntary context switches: 25677