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 07:34:59 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.610- 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 0.342 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.598 0.614- 39 1.62 51 1.62 99 1.63 94 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 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- 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 1.67 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.542 0.222 0.653- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.608 0.495 0.720- 95 1.64 92 1.66 100 1.66 101 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.305 0.190 0.553- 3 1.64 7 1.66 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.442 0.596- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.407 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.689 0.562- 14 1.61 10 1.62 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.866 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.925 0.541 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.201 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.667 0.103 0.652- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.149 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.825 0.718 0.587- 28 1.65 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.520- 28 1.64 26 1.67 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.665 0.580 0.664- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.674- 117 0.98 10 1.64 95 0.553 0.346 0.698- 30 1.62 31 1.64 96 0.543 0.276 0.586- 110 0.98 30 1.65 97 0.831 0.782 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.63 99 0.159 0.649 0.623- 114 0.98 10 1.63 100 0.735 0.451 0.764- 115 0.97 31 1.66 101 0.505 0.581 0.765- 116 0.98 31 1.67 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.613 0.230 0.562- 96 0.98 111 0.082 0.017 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.147 0.269 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.517 0.768- 100 0.97 116 0.536 0.573 0.804- 101 0.98 117 0.369 0.670 0.707- 94 0.98 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 0.304121770 0.089913690 0.609514830 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.342184260 0.351563580 0.537636960 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.317321240 0.597787150 0.614338530 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340371290 0.840722350 0.538918510 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811672570 0.122891030 0.617069230 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832792550 0.353756970 0.536210670 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812801220 0.657160810 0.653034420 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835497180 0.855392970 0.545394860 0.964038360 0.388485990 0.650680170 0.541993120 0.221602450 0.652616040 0.607994670 0.494942690 0.720448720 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305245690 0.189698600 0.553294810 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355154430 0.442240350 0.595905640 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192856270 0.406555520 0.514453210 0.261885800 0.073200270 0.356510000 0.151368980 0.073892760 0.636930080 0.008559350 0.147641230 0.336342060 0.895717330 0.231655160 0.658102580 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375308130 0.689199130 0.561613670 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372955230 0.944577900 0.591713600 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181461680 0.866481500 0.519729550 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925224350 0.541324840 0.678119830 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781770510 0.200511370 0.556110410 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916414980 0.429838760 0.586149200 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700729090 0.437205450 0.514731900 0.753356380 0.100451130 0.360046030 0.666701270 0.103142380 0.652489150 0.502812360 0.188906410 0.338139770 0.394187220 0.148614720 0.663193180 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.825154560 0.718288290 0.586829710 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.883996180 0.978775400 0.593941770 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688198150 0.908165780 0.519557150 0.770772090 0.624976230 0.359995680 0.665267790 0.580474800 0.664025570 0.514737690 0.684396840 0.334435130 0.402456690 0.615601270 0.674285760 0.552507700 0.345539390 0.698304930 0.542708040 0.275824660 0.585841040 0.831497060 0.781854950 0.699566730 0.120827080 0.366006530 0.672381730 0.159296950 0.649219810 0.623418020 0.735229350 0.451334470 0.764217410 0.504602290 0.581112770 0.764846170 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 0.613289070 0.230498630 0.562485840 0.081532390 0.016909560 0.618668430 0.769460270 0.859450260 0.695376430 0.146904550 0.268616890 0.673419610 0.109203320 0.616940050 0.656906770 0.809608580 0.517256900 0.767590880 0.535747800 0.572929370 0.804434190 0.369491660 0.670444820 0.706586650 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 0.30412177 0.08991369 0.60951483 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34218426 0.35156358 0.53763696 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31732124 0.59778715 0.61433853 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34037129 0.84072235 0.53891851 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81167257 0.12289103 0.61706923 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83279255 0.35375697 0.53621067 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81280122 0.65716081 0.65303442 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83549718 0.85539297 0.54539486 0.96403836 0.38848599 0.65068017 0.54199312 0.22160245 0.65261604 0.60799467 0.49494269 0.72044872 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30524569 0.18969860 0.55329481 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35515443 0.44224035 0.59590564 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19285627 0.40655552 0.51445321 0.26188580 0.07320027 0.35651000 0.15136898 0.07389276 0.63693008 0.00855935 0.14764123 0.33634206 0.89571733 0.23165516 0.65810258 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37530813 0.68919913 0.56161367 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37295523 0.94457790 0.59171360 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18146168 0.86648150 0.51972955 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92522435 0.54132484 0.67811983 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78177051 0.20051137 0.55611041 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91641498 0.42983876 0.58614920 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70072909 0.43720545 0.51473190 0.75335638 0.10045113 0.36004603 0.66670127 0.10314238 0.65248915 0.50281236 0.18890641 0.33813977 0.39418722 0.14861472 0.66319318 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82515456 0.71828829 0.58682971 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88399618 0.97877540 0.59394177 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68819815 0.90816578 0.51955715 0.77077209 0.62497623 0.35999568 0.66526779 0.58047480 0.66402557 0.51473769 0.68439684 0.33443513 0.40245669 0.61560127 0.67428576 0.55250770 0.34553939 0.69830493 0.54270804 0.27582466 0.58584104 0.83149706 0.78185495 0.69956673 0.12082708 0.36600653 0.67238173 0.15929695 0.64921981 0.62341802 0.73522935 0.45133447 0.76421741 0.50460229 0.58111277 0.76484617 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 0.61328907 0.23049863 0.56248584 0.08153239 0.01690956 0.61866843 0.76946027 0.85945026 0.69537643 0.14690455 0.26861689 0.67341961 0.10920332 0.61694005 0.65690677 0.80960858 0.51725690 0.76759088 0.53574780 0.57292937 0.80443419 0.36949166 0.67044482 0.70658665 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96345985 0.87614777 14.27951839 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33435293 3.42574802 12.59558666 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.09207971 5.82502928 14.39252649 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31668677 8.19226761 12.62561040 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90919726 1.19748952 14.45650046 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11499710 3.44712112 12.56217199 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92019518 6.40358522 15.29908142 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14135188 8.33522283 12.77733625 9.39389827 3.78553180 15.24392681 5.28135440 2.15936519 15.28927975 5.92449462 4.82287995 16.87844207 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97441168 1.84848386 12.96241375 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.46073842 4.30933149 13.96068664 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87925321 3.96160708 12.05244518 2.55189904 0.71328685 8.35220220 1.47498778 0.72003470 14.92179410 0.08340505 1.43866339 7.87971415 8.72815629 2.25732201 15.41781665 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65712252 6.71577687 13.15730534 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63419511 9.20426932 13.86247687 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76822068 8.44327301 12.17605758 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01568214 5.27484246 15.88677438 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61782202 1.95384695 13.02837673 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92984082 4.18848643 13.73211589 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82812849 4.26026981 12.05897424 7.34094564 0.97882796 8.43504318 6.49655052 1.00505236 15.28630701 4.89956454 1.84076451 7.92183033 3.84108641 1.44814939 15.53707760 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.04057008 6.99923095 13.74805866 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.61394166 9.53750071 13.91467773 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70602300 8.84945797 12.17201865 7.51064989 6.08996838 8.43386359 6.48258223 5.65633220 15.55657857 5.01576877 6.66898182 7.83503921 3.92166677 5.99861577 15.79695101 5.38381183 3.36704639 16.35966444 5.28832081 2.68772375 13.72489642 8.10237343 7.61864483 16.38922549 1.17737773 3.56648475 15.75234401 1.55224046 6.32620558 14.60523788 7.16431006 4.39794750 17.90384093 4.91700619 5.66254879 17.91857132 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 5.97608495 2.24605241 13.17773826 0.79447770 0.16477216 14.49396600 7.49786710 8.37475836 16.29105648 1.43148494 2.61748893 15.77665913 1.06411210 6.01166127 15.38980160 7.88908508 5.04031676 17.98287351 5.22049800 5.58280712 18.84602678 3.60044497 6.53302887 16.55368593 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236307E+04 (-0.2386186E+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 = 46085.71721086 -Hartree energ DENC = -76193.49611444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91418021 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00007253 eigenvalues EBANDS = -1928.88820520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.30706037 eV energy without entropy = 4236.30698784 energy(sigma->0) = 4236.30703619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4664259E+04 (-0.4565309E+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 = 46085.71721086 -Hartree energ DENC = -76193.49611444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91418021 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00993073 eigenvalues EBANDS = -6593.15743130 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.95230753 eV energy without entropy = -427.96223826 energy(sigma->0) = -427.95561778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5148245E+03 (-0.5126088E+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 = 46085.71721086 -Hartree energ DENC = -76193.49611444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91418021 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14205417 eigenvalues EBANDS = -7108.11406713 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.77681992 eV energy without entropy = -942.91887409 energy(sigma->0) = -942.82417131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1228745E+02 (-0.1224118E+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 = 46085.71721086 -Hartree energ DENC = -76193.49611444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91418021 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14990887 eigenvalues EBANDS = -7120.40937144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.06426952 eV energy without entropy = -955.21417839 energy(sigma->0) = -955.11423914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4043550E+00 (-0.4038103E+00) number of electron 560.0000543 magnetization augmentation part 51.8820622 magnetization Broyden mixing: rms(total) = 0.81219E+01 rms(broyden)= 0.81163E+01 rms(prec ) = 0.84345E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -76193.49611444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91418021 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14832277 eigenvalues EBANDS = -7120.81214034 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.46862452 eV energy without entropy = -955.61694729 energy(sigma->0) = -955.51806544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1079618E+03 (-0.4709331E+02) number of electron 560.0000452 magnetization augmentation part 42.2435349 magnetization Broyden mixing: rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01 rms(prec ) = 0.37959E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 1.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -77520.19958001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.73329072 PAW double counting = 45880.87127448 -45484.23094797 entropy T*S EENTRO = 0.09415126 eigenvalues EBANDS = -5746.20938207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.50681174 eV energy without entropy = -847.60096300 energy(sigma->0) = -847.53819550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.6104107E+00 (-0.1474030E+01) number of electron 560.0000450 magnetization augmentation part 41.5580346 magnetization Broyden mixing: rms(total) = 0.14806E+01 rms(broyden)= 0.14803E+01 rms(prec ) = 0.15097E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 1.2498 1.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -77739.01304341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.85812763 PAW double counting = 65448.19159316 -65051.22900424 entropy T*S EENTRO = 0.12135709 eigenvalues EBANDS = -5538.25981312 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89640104 eV energy without entropy = -847.01775813 energy(sigma->0) = -846.93685341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.3144116E+00 (-0.1336894E+00) number of electron 560.0000453 magnetization augmentation part 41.7462650 magnetization Broyden mixing: rms(total) = 0.60789E+00 rms(broyden)= 0.60778E+00 rms(prec ) = 0.62737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 1.0707 1.0707 2.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -77837.30506215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96937428 PAW double counting = 75895.93613986 -75498.97848073 entropy T*S EENTRO = 0.08008570 eigenvalues EBANDS = -5443.71842822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58198941 eV energy without entropy = -846.66207511 energy(sigma->0) = -846.60868465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.9436441E-01 (-0.5984844E-01) number of electron 560.0000455 magnetization augmentation part 41.7300992 magnetization Broyden mixing: rms(total) = 0.18183E+00 rms(broyden)= 0.18137E+00 rms(prec ) = 0.20517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.4464 1.1265 1.1265 0.7902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -77953.18749375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.85213117 PAW double counting = 82769.13661852 -82372.63401273 entropy T*S EENTRO = 0.10473530 eigenvalues EBANDS = -5332.19398536 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48762500 eV energy without entropy = -846.59236030 energy(sigma->0) = -846.52253677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3777 total energy-change (2. order) :-0.2143875E-01 (-0.3804721E-01) number of electron 560.0000451 magnetization augmentation part 41.6757389 magnetization Broyden mixing: rms(total) = 0.16851E+00 rms(broyden)= 0.16779E+00 rms(prec ) = 0.18350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 2.5291 1.1488 1.1488 0.6365 0.6365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -77992.99758690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.91002888 PAW double counting = 83188.42648922 -82792.01580540 entropy T*S EENTRO = 0.10119282 eigenvalues EBANDS = -5293.36776424 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50906375 eV energy without entropy = -846.61025657 energy(sigma->0) = -846.54279469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.4512214E-01 (-0.1121533E-01) number of electron 560.0000452 magnetization augmentation part 41.6727652 magnetization Broyden mixing: rms(total) = 0.12057E+00 rms(broyden)= 0.12011E+00 rms(prec ) = 0.14293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 2.5199 1.2252 1.1178 0.7213 0.4264 0.4264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78002.56570524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23413337 PAW double counting = 83256.27074967 -82859.84444615 entropy T*S EENTRO = 0.12322510 eigenvalues EBANDS = -5284.11628020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46394161 eV energy without entropy = -846.58716671 energy(sigma->0) = -846.50501664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.1225243E-01 (-0.5105700E-02) number of electron 560.0000452 magnetization augmentation part 41.6690446 magnetization Broyden mixing: rms(total) = 0.97207E-01 rms(broyden)= 0.97005E-01 rms(prec ) = 0.10749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 2.5340 1.3773 1.0749 0.7974 0.6486 0.6486 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78007.53045491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27122775 PAW double counting = 83145.19570078 -82748.75972042 entropy T*S EENTRO = 0.12598800 eigenvalues EBANDS = -5279.18881222 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45168918 eV energy without entropy = -846.57767718 energy(sigma->0) = -846.49368518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3858 total energy-change (2. order) : 0.1116209E-01 (-0.4732842E-02) number of electron 560.0000452 magnetization augmentation part 41.6636596 magnetization Broyden mixing: rms(total) = 0.57084E-01 rms(broyden)= 0.56894E-01 rms(prec ) = 0.66864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0805 2.5857 1.8862 0.9831 0.8799 0.8799 0.5790 0.5790 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78018.28902868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41157823 PAW double counting = 82923.94995076 -82527.48079343 entropy T*S EENTRO = 0.12939304 eigenvalues EBANDS = -5268.59600886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44052708 eV energy without entropy = -846.56992012 energy(sigma->0) = -846.48365810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.9072880E-04 (-0.4090179E-02) number of electron 560.0000454 magnetization augmentation part 41.6673754 magnetization Broyden mixing: rms(total) = 0.99382E-01 rms(broyden)= 0.98979E-01 rms(prec ) = 0.11789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0767 2.5891 2.2348 1.0110 1.0110 0.9036 0.6072 0.6072 0.4726 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78037.15887207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56685101 PAW double counting = 82581.93129996 -82185.39385792 entropy T*S EENTRO = 0.13532453 eigenvalues EBANDS = -5249.95556371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44043636 eV energy without entropy = -846.57576089 energy(sigma->0) = -846.48554453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3876 total energy-change (2. order) : 0.7320040E-02 (-0.1124538E-02) number of electron 560.0000452 magnetization augmentation part 41.6661065 magnetization Broyden mixing: rms(total) = 0.47676E-01 rms(broyden)= 0.46652E-01 rms(prec ) = 0.55692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 2.5293 2.3688 1.0136 1.0136 0.7225 0.7225 0.6233 0.6233 0.2881 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78047.89900710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60899517 PAW double counting = 82442.56275647 -82045.99938907 entropy T*S EENTRO = 0.14210376 eigenvalues EBANDS = -5239.28295740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43311631 eV energy without entropy = -846.57522008 energy(sigma->0) = -846.48048424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.6975392E-03 (-0.1048869E-02) number of electron 560.0000452 magnetization augmentation part 41.6648043 magnetization Broyden mixing: rms(total) = 0.44189E-01 rms(broyden)= 0.44118E-01 rms(prec ) = 0.52593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0076 2.5607 2.5607 1.0643 1.0643 0.7087 0.7087 0.4906 0.4906 0.6465 0.5323 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78053.12286090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62844371 PAW double counting = 82393.33128460 -81996.75788700 entropy T*S EENTRO = 0.14264158 eigenvalues EBANDS = -5234.08981770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43381385 eV energy without entropy = -846.57645543 energy(sigma->0) = -846.48136105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.1750015E-02 (-0.3284531E-03) number of electron 560.0000452 magnetization augmentation part 41.6662936 magnetization Broyden mixing: rms(total) = 0.34096E-01 rms(broyden)= 0.34066E-01 rms(prec ) = 0.40920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 2.6645 2.5731 1.1027 1.1027 0.9856 0.9856 0.7107 0.5540 0.5540 0.5035 0.3618 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78060.48972921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65726359 PAW double counting = 82346.41357398 -81949.82149058 entropy T*S EENTRO = 0.14327966 eigenvalues EBANDS = -5226.76934313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43206384 eV energy without entropy = -846.57534350 energy(sigma->0) = -846.47982373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.5145398E-03 (-0.3622084E-03) number of electron 560.0000452 magnetization augmentation part 41.6677932 magnetization Broyden mixing: rms(total) = 0.21238E-01 rms(broyden)= 0.21197E-01 rms(prec ) = 0.26479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 2.9175 2.5385 1.2121 1.2121 1.0253 1.0253 0.8753 0.5743 0.5743 0.4998 0.4053 0.4053 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78069.69042450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68890116 PAW double counting = 82349.03656343 -81952.43354682 entropy T*S EENTRO = 0.14391142 eigenvalues EBANDS = -5217.61236491 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43257838 eV energy without entropy = -846.57648980 energy(sigma->0) = -846.48054885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.2128052E-02 (-0.3332734E-03) number of electron 560.0000452 magnetization augmentation part 41.6679522 magnetization Broyden mixing: rms(total) = 0.10921E-01 rms(broyden)= 0.10693E-01 rms(prec ) = 0.14339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 3.2554 2.5750 1.3464 1.3464 1.1674 1.1674 0.5699 0.5699 0.7253 0.7253 0.5877 0.2560 0.3971 0.3971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78077.30906861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71888793 PAW double counting = 82357.67348111 -81961.06458446 entropy T*S EENTRO = 0.14448387 eigenvalues EBANDS = -5210.03228812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43470643 eV energy without entropy = -846.57919031 energy(sigma->0) = -846.48286772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3710962E-02 (-0.1625202E-03) number of electron 560.0000452 magnetization augmentation part 41.6664816 magnetization Broyden mixing: rms(total) = 0.13191E-01 rms(broyden)= 0.13123E-01 rms(prec ) = 0.15792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 4.0987 2.5517 2.2424 1.1392 1.1392 1.0597 0.9611 0.8011 0.8011 0.5705 0.5705 0.5218 0.2560 0.3916 0.3916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78085.13573746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75116499 PAW double counting = 82365.16551807 -81968.55715815 entropy T*S EENTRO = 0.14509531 eigenvalues EBANDS = -5202.24168202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43841739 eV energy without entropy = -846.58351271 energy(sigma->0) = -846.48678250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2797224E-02 (-0.7991801E-04) number of electron 560.0000452 magnetization augmentation part 41.6662313 magnetization Broyden mixing: rms(total) = 0.73646E-02 rms(broyden)= 0.73387E-02 rms(prec ) = 0.85430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1912 4.6296 2.6586 2.2834 1.2097 1.1381 1.1381 0.9454 0.9454 0.5704 0.5704 0.6967 0.6967 0.5434 0.2560 0.3884 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78090.38821192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76497173 PAW double counting = 82398.31857298 -82001.71189347 entropy T*S EENTRO = 0.14553570 eigenvalues EBANDS = -5197.00457148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44121462 eV energy without entropy = -846.58675032 energy(sigma->0) = -846.48972652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1419865E-02 (-0.4049774E-04) number of electron 560.0000452 magnetization augmentation part 41.6659832 magnetization Broyden mixing: rms(total) = 0.34406E-02 rms(broyden)= 0.34046E-02 rms(prec ) = 0.40543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2044 4.8307 2.6610 2.3811 1.3695 1.3695 1.1888 0.9648 0.8418 0.8418 0.5708 0.5708 0.6581 0.6581 0.5337 0.2560 0.3892 0.3892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78092.42773727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76519186 PAW double counting = 82401.86773446 -82005.26255750 entropy T*S EENTRO = 0.14570648 eigenvalues EBANDS = -5194.96535436 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44263448 eV energy without entropy = -846.58834096 energy(sigma->0) = -846.49120331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.9936763E-03 (-0.7703256E-05) number of electron 560.0000452 magnetization augmentation part 41.6662348 magnetization Broyden mixing: rms(total) = 0.25388E-02 rms(broyden)= 0.25308E-02 rms(prec ) = 0.30886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 5.9116 2.7535 2.3287 2.1050 1.3050 1.0782 1.0782 0.9188 0.9188 0.9462 0.5705 0.5705 0.6837 0.6837 0.5492 0.2560 0.3885 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78093.26226777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76192999 PAW double counting = 82408.49605876 -82011.89210044 entropy T*S EENTRO = 0.14558240 eigenvalues EBANDS = -5194.12721294 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44362816 eV energy without entropy = -846.58921056 energy(sigma->0) = -846.49215562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.7372156E-03 (-0.7021204E-05) number of electron 560.0000452 magnetization augmentation part 41.6661375 magnetization Broyden mixing: rms(total) = 0.19830E-02 rms(broyden)= 0.19767E-02 rms(prec ) = 0.23124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 6.4339 2.8930 2.5164 1.7350 1.6408 1.1317 1.1317 0.9308 0.9308 0.5705 0.5705 0.9226 0.7772 0.7772 0.5951 0.5661 0.2560 0.3885 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78094.24594382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76317218 PAW double counting = 82408.41546756 -82011.81243399 entropy T*S EENTRO = 0.14550874 eigenvalues EBANDS = -5193.14451789 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44436537 eV energy without entropy = -846.58987412 energy(sigma->0) = -846.49286829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.2420340E-03 (-0.2998102E-05) number of electron 560.0000452 magnetization augmentation part 41.6660562 magnetization Broyden mixing: rms(total) = 0.10912E-02 rms(broyden)= 0.10854E-02 rms(prec ) = 0.12704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 6.7344 3.0143 2.5386 1.8807 1.8807 1.0060 1.0060 1.1055 1.1055 0.5704 0.5704 0.8384 0.8384 0.8678 0.6561 0.6561 0.5509 0.2560 0.3885 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78094.61357132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76388339 PAW double counting = 82410.33055799 -82013.72801529 entropy T*S EENTRO = 0.14552970 eigenvalues EBANDS = -5192.77737373 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44460741 eV energy without entropy = -846.59013711 energy(sigma->0) = -846.49311731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1549886E-03 (-0.1282897E-05) number of electron 560.0000452 magnetization augmentation part 41.6660720 magnetization Broyden mixing: rms(total) = 0.10773E-02 rms(broyden)= 0.10756E-02 rms(prec ) = 0.12933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 7.1013 3.1328 2.5546 2.1932 2.1932 1.0919 1.0919 1.0392 1.0392 0.9274 0.9274 0.5704 0.5704 0.7590 0.7590 0.7395 0.6759 0.5536 0.2560 0.3885 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78094.76277106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76380762 PAW double counting = 82410.41311051 -82013.81057846 entropy T*S EENTRO = 0.14546111 eigenvalues EBANDS = -5192.62817398 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44476240 eV energy without entropy = -846.59022351 energy(sigma->0) = -846.49324943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9673170E-04 (-0.6972301E-06) number of electron 560.0000452 magnetization augmentation part 41.6660581 magnetization Broyden mixing: rms(total) = 0.49803E-03 rms(broyden)= 0.49447E-03 rms(prec ) = 0.59654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 7.5080 3.3391 2.5602 2.2753 1.8166 1.0697 1.0697 1.1397 1.1397 1.0671 1.0671 0.8980 0.8980 0.5704 0.5704 0.7008 0.7008 0.6448 0.5527 0.2560 0.3885 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78094.87721470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76391158 PAW double counting = 82409.28903122 -82012.68628762 entropy T*S EENTRO = 0.14547361 eigenvalues EBANDS = -5192.51415507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44485913 eV energy without entropy = -846.59033273 energy(sigma->0) = -846.49335033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3637576E-04 (-0.5271103E-06) number of electron 560.0000452 magnetization augmentation part 41.6660364 magnetization Broyden mixing: rms(total) = 0.31372E-03 rms(broyden)= 0.30833E-03 rms(prec ) = 0.36265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 7.5757 3.6202 2.6325 2.2760 2.2760 1.3876 1.3876 1.0755 1.0755 0.9783 0.9783 0.9089 0.9089 0.5704 0.5704 0.7441 0.7441 0.6528 0.6528 0.5509 0.2560 0.3885 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78094.91930854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76390521 PAW double counting = 82408.29779540 -82011.69493799 entropy T*S EENTRO = 0.14546243 eigenvalues EBANDS = -5192.47219387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44489550 eV energy without entropy = -846.59035794 energy(sigma->0) = -846.49338298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2061633E-04 (-0.2770593E-06) number of electron 560.0000452 magnetization augmentation part 41.6660675 magnetization Broyden mixing: rms(total) = 0.39024E-03 rms(broyden)= 0.38944E-03 rms(prec ) = 0.47109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 7.8191 4.1964 2.5715 2.5715 2.3015 1.3125 1.3125 1.0078 1.0078 1.1175 0.5704 0.5704 1.0080 0.9276 0.9276 0.8568 0.8568 0.6982 0.6982 0.6569 0.2560 0.5524 0.3885 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78094.89652437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76364746 PAW double counting = 82408.67921674 -82012.07619758 entropy T*S EENTRO = 0.14541446 eigenvalues EBANDS = -5192.49485469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44491612 eV energy without entropy = -846.59033058 energy(sigma->0) = -846.49338761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8134615E-05 (-0.1313989E-06) number of electron 560.0000452 magnetization augmentation part 41.6660675 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.71721086 -Hartree energ DENC = -78094.90207184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76372701 PAW double counting = 82408.22780208 -82011.62472430 entropy T*S EENTRO = 0.14538473 eigenvalues EBANDS = -5192.48942379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44492425 eV energy without entropy = -846.59030898 energy(sigma->0) = -846.49338583 -------------------------------------------------------------------------------------------------------- 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 -90.0948 2 -90.1097 3 -90.0974 4 -89.9100 5 -89.9735 6 -90.0997 7 -90.2892 8 -90.0394 9 -90.0635 10 -89.6777 11 -89.9096 12 -90.2350 13 -90.0979 14 -90.0842 15 -90.2272 16 -90.0671 17 -90.9847 18 -89.9135 19 -90.1979 20 -90.0651 21 -90.2688 22 -90.0214 23 -89.9910 24 -90.5377 25 -89.9146 26 -90.3551 27 -90.0763 28 -91.0943 29 -90.6437 30 -90.4530 31 -90.2173 32 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-803.26756 -794.50016 -778.38728 -9.36073 -1.46865 -3.48240 augment 337.18234 330.96378 328.70756 -0.34698 0.46172 2.97643 Kinetic 10561.81856 10462.36911 10424.89618 -7.25825 5.50631 44.79484 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.3259393 -25.4373554 -42.3520810 7.7265978 -0.3904749 1.5493084 in kB -11.7586213 -18.3210425 -30.5037321 5.5650174 -0.2812363 1.1158764 external PRESSURE = -20.1944653 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 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-.632E+01 -.531E+01 -.797E+00 0.666E-03 0.372E-03 0.147E-03 -.802E+01 -.834E+01 -.196E+03 0.103E+02 0.776E+01 0.203E+03 -.232E+01 0.527E+00 -.772E+01 -.654E-04 0.123E-04 0.754E-03 0.441E+02 -.716E+02 -.202E+03 -.463E+02 0.756E+02 0.208E+03 0.240E+01 -.430E+01 -.642E+01 -.287E-03 0.326E-03 0.102E-03 ----------------------------------------------------------------------------------------------- -.943E+02 -.807E+02 0.485E+02 0.284E-13 0.426E-12 -.341E-12 0.943E+02 0.807E+02 -.484E+02 -.144E-02 -.152E-02 -.410E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.035294 0.050429 0.015351 3.58959 1.21708 7.20073 -0.069540 -0.050968 0.026209 2.96346 0.87615 14.27952 -0.010561 -0.092163 -0.054297 0.92656 3.88259 3.51145 -0.027588 -0.002052 0.085749 0.85831 3.73111 10.84176 -0.079583 0.307432 -0.551636 3.37277 3.62283 5.36114 0.016985 0.008240 0.070012 3.33435 3.42575 12.59559 -0.057740 -0.209864 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0.600515 8.29882 8.29484 5.30974 0.011589 -0.013829 0.128816 8.14135 8.33522 12.77734 -0.048721 0.212588 -0.094194 9.39390 3.78553 15.24393 -0.002686 -0.109351 -0.028349 5.28135 2.15937 15.28928 -0.046745 0.147314 0.137228 5.92449 4.82288 16.87844 -0.102033 0.228920 0.083808 0.64439 0.17696 2.42622 -0.010696 -0.009154 -0.033727 0.74100 0.30869 10.27768 -0.117781 -0.005949 -0.058413 2.88448 2.37469 6.29324 -0.003848 0.041092 -0.020379 2.97441 1.84848 12.96241 -0.002083 0.112919 -0.109464 1.45151 2.64674 2.52576 0.006494 0.006957 -0.042831 1.46876 2.72366 9.72716 -0.030825 -0.081032 -0.022039 4.02164 4.79926 6.28100 0.010584 -0.107928 -0.058275 3.46074 4.30933 13.96069 -0.068060 0.004847 -0.120329 4.47974 3.03892 4.31776 0.055427 -0.021836 -0.050404 4.31661 3.68215 11.26569 -0.519389 -0.626425 1.387184 2.11706 4.27240 4.55941 -0.070627 0.018588 -0.053902 1.87925 3.96161 12.05245 0.006340 0.007777 0.010445 2.55190 0.71329 8.35220 0.040697 -0.000636 -0.026468 1.47499 0.72003 14.92179 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0.317714 0.95210 1.12076 2.52247 -0.001249 -0.004221 0.005330 1.89314 2.93082 1.70904 0.006554 -0.012031 0.019165 0.88183 5.99330 2.57623 -0.001003 -0.008284 0.010752 1.99364 7.70856 1.66965 0.000852 -0.009553 0.034539 5.71907 0.84666 2.54068 0.000794 -0.013887 -0.012503 6.66177 2.60193 1.68657 0.001251 -0.006210 0.023964 5.72170 5.71592 2.54705 0.005247 -0.007002 0.007963 6.71525 7.45201 1.67072 0.007308 -0.012487 0.030762 5.97608 2.24605 13.17774 -0.006903 0.001600 -0.006146 0.79448 0.16477 14.49397 -0.022719 -0.014556 -0.019905 7.49787 8.37476 16.29106 0.046324 -0.008703 0.047824 1.43148 2.61749 15.77666 -0.030025 0.105705 -0.005071 1.06411 6.01166 15.38980 0.014159 0.013767 -0.025207 7.88909 5.04032 17.98287 0.059869 -0.036767 -0.009588 5.22050 5.58281 18.84603 -0.007085 -0.051421 -0.321596 3.60044 6.53303 16.55369 0.162515 -0.319156 -0.467310 ----------------------------------------------------------------------------------- total drift: 0.043425 -0.027419 0.071213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4449242545 eV energy without entropy= -846.5903089839 energy(sigma->0) = -846.49338583 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.991 0.508 2.130 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.528 2.144 6 0.619 0.975 0.509 2.103 7 0.606 0.926 0.470 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.993 0.507 2.132 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 0.998 0.526 2.151 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.474 2.042 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.934 0.459 2.010 25 0.629 0.983 0.501 2.112 26 0.615 0.964 0.501 2.080 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.913 29 0.622 0.954 0.472 2.048 30 0.623 0.967 0.489 2.079 31 0.615 0.930 0.455 2.000 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.216 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 1.238 2.999 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.001 0.006 4.244 44 1.235 2.992 0.006 4.232 45 1.239 2.973 0.010 4.221 46 1.230 3.006 0.005 4.241 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.997 0.007 4.243 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.955 0.006 4.202 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.952 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.243 2.975 0.007 4.225 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 2.966 0.004 4.198 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 2.945 0.005 4.184 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 1.240 2.966 0.006 4.212 93 1.230 3.008 0.005 4.243 94 1.241 2.971 0.010 4.222 95 1.228 2.998 0.004 4.230 96 1.246 2.978 0.011 4.235 97 1.244 2.954 0.011 4.208 98 1.246 2.954 0.011 4.211 99 1.243 2.964 0.010 4.217 100 1.245 2.949 0.011 4.205 101 1.249 2.936 0.011 4.196 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.159 116 0.153 0.006 0.000 0.159 117 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 108.13 239.26 16.09 363.48 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1087.925 User time (sec): 869.593 System time (sec): 218.332 Elapsed time (sec): 1088.729 Maximum memory used (kb): 950456. Average memory used (kb): N/A Minor page faults: 340356 Major page faults: 0 Voluntary context switches: 26075