iterations/neb0_image08_iter15_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 00:18:12 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.350 0.538- 43 1.64 39 1.65 35 1.66 41 1.68 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 0.320 0.599 0.616- 94 1.60 39 1.62 99 1.63 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.656 0.653- 97 1.65 92 1.66 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 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.544 0.217 0.653- 95 1.63 78 1.63 96 1.65 76 1.69 31 0.603 0.499 0.721- 101 1.65 100 1.67 95 1.67 92 1.70 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 0.306 0.188 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 0.443 0.596- 10 1.62 7 1.65 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.68 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.687 0.562- 14 1.62 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.943 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.182 0.867 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.932 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 0.782 0.200 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.651- 17 1.65 30 1.69 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 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 0.827 0.719 0.586- 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 0.886 0.979 0.593- 17 1.66 28 1.71 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.668 0.573 0.661- 24 1.66 31 1.70 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.399 0.617 0.676- 117 1.07 10 1.60 95 0.563 0.340 0.699- 30 1.63 31 1.67 96 0.544 0.275 0.586- 110 0.98 30 1.65 97 0.831 0.782 0.699- 112 0.97 24 1.65 98 0.121 0.365 0.672- 113 0.98 29 1.63 99 0.161 0.649 0.623- 114 0.98 10 1.63 100 0.735 0.448 0.761- 115 0.98 31 1.67 101 0.508 0.585 0.767- 116 1.02 31 1.65 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.614 0.231 0.562- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.769 0.860 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.110 0.616 0.656- 99 0.98 115 0.813 0.509 0.768- 100 0.98 116 0.537 0.571 0.808- 101 1.02 117 0.368 0.683 0.710- 94 1.07 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 0.303807250 0.089136670 0.609204400 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341343170 0.350370200 0.537534090 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.320198950 0.598659220 0.616229350 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340693210 0.840202530 0.538957600 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.813040780 0.122062680 0.616686130 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832771600 0.353549590 0.536188820 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.815252760 0.656304350 0.652557880 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835999470 0.856389570 0.545114030 0.964332270 0.388361330 0.650651720 0.544420840 0.217256410 0.652621120 0.602782430 0.498685820 0.720705690 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305884640 0.188145890 0.552718850 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355162340 0.442924220 0.596293000 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.193086040 0.406297950 0.514268440 0.261885800 0.073200270 0.356510000 0.151041840 0.074245940 0.637034670 0.008559350 0.147641230 0.336342060 0.896092000 0.231206960 0.657778090 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375324560 0.687455210 0.561531430 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372852080 0.943410680 0.591960710 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181909930 0.867016110 0.519683160 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.931638310 0.543754140 0.677633780 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.782035330 0.200093740 0.555833460 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916311020 0.429718670 0.586130300 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700912000 0.436854060 0.514535550 0.753356380 0.100451130 0.360046030 0.667927900 0.096228330 0.651344050 0.502812360 0.188906410 0.338139770 0.394173160 0.147766660 0.663026150 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.827061660 0.718823730 0.586304720 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885657280 0.978548660 0.593421210 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688414050 0.908249520 0.519283240 0.770772090 0.624976230 0.359995680 0.668143660 0.573254770 0.660982580 0.514737690 0.684396840 0.334435130 0.399008480 0.617478410 0.675611900 0.562881430 0.340089830 0.699002870 0.543745150 0.274868290 0.586219670 0.831060030 0.781614180 0.699239830 0.121128370 0.365265560 0.672307240 0.161486680 0.648998340 0.623013940 0.734671140 0.448368960 0.761111020 0.507793200 0.584640180 0.766870060 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 0.614240210 0.231385000 0.562200310 0.081486470 0.017236500 0.618608100 0.769327390 0.859557150 0.695273590 0.146687410 0.267866660 0.673303700 0.110425850 0.616179590 0.656162040 0.813068780 0.509249100 0.767552290 0.536650240 0.571211890 0.808463330 0.368392990 0.682631810 0.709850470 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 0.30380725 0.08913667 0.60920440 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34134317 0.35037020 0.53753409 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.32019895 0.59865922 0.61622935 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34069321 0.84020253 0.53895760 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81304078 0.12206268 0.61668613 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83277160 0.35354959 0.53618882 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81525276 0.65630435 0.65255788 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83599947 0.85638957 0.54511403 0.96433227 0.38836133 0.65065172 0.54442084 0.21725641 0.65262112 0.60278243 0.49868582 0.72070569 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30588464 0.18814589 0.55271885 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35516234 0.44292422 0.59629300 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19308604 0.40629795 0.51426844 0.26188580 0.07320027 0.35651000 0.15104184 0.07424594 0.63703467 0.00855935 0.14764123 0.33634206 0.89609200 0.23120696 0.65777809 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37532456 0.68745521 0.56153143 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37285208 0.94341068 0.59196071 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18190993 0.86701611 0.51968316 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93163831 0.54375414 0.67763378 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78203533 0.20009374 0.55583346 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91631102 0.42971867 0.58613030 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70091200 0.43685406 0.51453555 0.75335638 0.10045113 0.36004603 0.66792790 0.09622833 0.65134405 0.50281236 0.18890641 0.33813977 0.39417316 0.14776666 0.66302615 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82706166 0.71882373 0.58630472 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88565728 0.97854866 0.59342121 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68841405 0.90824952 0.51928324 0.77077209 0.62497623 0.35999568 0.66814366 0.57325477 0.66098258 0.51473769 0.68439684 0.33443513 0.39900848 0.61747841 0.67561190 0.56288143 0.34008983 0.69900287 0.54374515 0.27486829 0.58621967 0.83106003 0.78161418 0.69923983 0.12112837 0.36526556 0.67230724 0.16148668 0.64899834 0.62301394 0.73467114 0.44836896 0.76111102 0.50779320 0.58464018 0.76687006 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 0.61424021 0.23138500 0.56220031 0.08148647 0.01723650 0.61860810 0.76932739 0.85955715 0.69527359 0.14668741 0.26786666 0.67330370 0.11042585 0.61617959 0.65616204 0.81306878 0.50924910 0.76755229 0.53665024 0.57121189 0.80846333 0.36839299 0.68263181 0.70985047 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96039506 0.86857624 14.27224574 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32615708 3.41411935 12.59317665 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.12012103 5.83352701 14.43682402 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31982366 8.18720232 12.62652619 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.92252953 1.18941781 14.44752531 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11479296 3.44510034 12.56166009 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.94408377 6.39523960 15.28791719 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14624636 8.34493401 12.77075706 9.39676223 3.78431708 15.24326029 5.30501088 2.11701598 15.28939876 5.87370489 4.85935421 16.88446228 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98063782 1.83335376 12.94892035 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.46081549 4.31599534 13.96976159 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.88149216 3.95909724 12.04811645 2.55189904 0.71328685 8.35220220 1.47180002 0.72347620 14.92424440 0.08340505 1.43866339 7.87971415 8.73180720 2.25295460 15.41021460 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65728262 6.69878355 13.15537865 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63318998 9.19289556 13.86826609 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77258857 8.44848242 12.17497077 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.07818182 5.29851434 15.87538736 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.62040251 1.94977743 13.02188843 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92882780 4.18731623 13.73167311 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82991082 4.25684575 12.05437421 7.34094564 0.97882796 8.43504318 6.50850319 0.93767964 15.25947997 4.89956454 1.84076451 7.92183033 3.84094941 1.43988562 15.53316447 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.05915347 7.00444845 13.73575936 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.63012795 9.53529128 13.90248221 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70812680 8.85027396 12.16560158 7.51064989 6.08996838 8.43386359 6.51060563 5.58597792 15.48528837 5.01576877 6.66898182 7.83503921 3.88806631 6.01690722 15.82801940 5.48489678 3.31394413 16.37601556 5.29842674 2.67840458 13.73376684 8.09811487 7.61629869 16.38156698 1.18031360 3.55926450 15.75059888 1.57357789 6.32404750 14.59577122 7.15887068 4.36905062 17.83106542 4.94809943 5.69692100 17.96598637 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 5.98535316 2.25468948 13.17104896 0.79403024 0.16795797 14.49255261 7.49657227 8.37579993 16.28864718 1.42936906 2.61017845 15.77394363 1.07602482 6.00425110 15.37235430 7.92280237 4.96228619 17.98196943 5.22929167 5.56607144 18.94042019 3.58973918 6.65178280 16.63014966 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4231455E+04 (-0.2385397E+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 = 46115.29779114 -Hartree energ DENC = -76233.80921335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.41896525 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01963393 eigenvalues EBANDS = -1922.53164893 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.45544445 eV energy without entropy = 4231.43581052 energy(sigma->0) = 4231.44889980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4658928E+04 (-0.4559804E+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 = 46115.29779114 -Hartree energ DENC = -76233.80921335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.41896525 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01396032 eigenvalues EBANDS = -6581.45436269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.47294293 eV energy without entropy = -427.48690324 energy(sigma->0) = -427.47759636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147025E+03 (-0.5124368E+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 = 46115.29779114 -Hartree energ DENC = -76233.80921335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.41896525 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03845798 eigenvalues EBANDS = -7096.18136540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.17544798 eV energy without entropy = -942.21390596 energy(sigma->0) = -942.18826730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1230600E+02 (-0.1225945E+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 = 46115.29779114 -Hartree energ DENC = -76233.80921335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.41896525 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04054931 eigenvalues EBANDS = -7108.48945388 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.48144513 eV energy without entropy = -954.52199444 energy(sigma->0) = -954.49496157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4039428E+00 (-0.4033719E+00) number of electron 560.0000505 magnetization augmentation part 51.8456680 magnetization Broyden mixing: rms(total) = 0.81044E+01 rms(broyden)= 0.80988E+01 rms(prec ) = 0.84168E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -76233.80921335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.41896525 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03977530 eigenvalues EBANDS = -7108.89262270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.88538796 eV energy without entropy = -954.92516326 energy(sigma->0) = -954.89864639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1078845E+03 (-0.4702645E+02) number of electron 560.0000427 magnetization augmentation part 42.1998297 magnetization Broyden mixing: rms(total) = 0.37520E+01 rms(broyden)= 0.37496E+01 rms(prec ) = 0.37856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 1.1324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -77556.23650963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.11515203 PAW double counting = 45808.10186268 -45411.39964071 entropy T*S EENTRO = 0.07053018 eigenvalues EBANDS = -5738.66728168 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00092499 eV energy without entropy = -847.07145517 energy(sigma->0) = -847.02443505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.5045524E+00 (-0.1442422E+01) number of electron 560.0000425 magnetization augmentation part 41.5263350 magnetization Broyden mixing: rms(total) = 0.14656E+01 rms(broyden)= 0.14653E+01 rms(prec ) = 0.14966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 1.2734 1.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -77779.26446623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.07894704 PAW double counting = 65285.71630415 -64888.65528670 entropy T*S EENTRO = 0.11038458 eigenvalues EBANDS = -5526.49721759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49637262 eV energy without entropy = -846.60675719 energy(sigma->0) = -846.53316748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.3505919E+00 (-0.1729504E+00) number of electron 560.0000425 magnetization augmentation part 41.7232196 magnetization Broyden mixing: rms(total) = 0.62770E+00 rms(broyden)= 0.62762E+00 rms(prec ) = 0.64657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 1.0523 1.0523 2.3003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -77891.55133801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.99955583 PAW double counting = 75156.51146358 -74759.48340014 entropy T*S EENTRO = 0.01637989 eigenvalues EBANDS = -5417.65340405 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14578076 eV energy without entropy = -846.16216066 energy(sigma->0) = -846.15124073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9592486E-01 (-0.7346191E-01) number of electron 560.0000426 magnetization augmentation part 41.6878682 magnetization Broyden mixing: rms(total) = 0.12870E+00 rms(broyden)= 0.12865E+00 rms(prec ) = 0.14393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 2.4657 0.9269 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78010.00575446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.02572897 PAW double counting = 82274.77433453 -81878.19978097 entropy T*S EENTRO = 0.02062861 eigenvalues EBANDS = -5303.67997471 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04985590 eV energy without entropy = -846.07048451 energy(sigma->0) = -846.05673211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.2766423E-01 (-0.1830094E-01) number of electron 560.0000425 magnetization augmentation part 41.6317727 magnetization Broyden mixing: rms(total) = 0.84206E-01 rms(broyden)= 0.84096E-01 rms(prec ) = 0.96738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.5290 1.3749 1.0273 0.9705 0.9705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78051.95840586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31395940 PAW double counting = 82760.64281533 -82364.13479265 entropy T*S EENTRO = 0.05001735 eigenvalues EBANDS = -5262.95074736 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.02219167 eV energy without entropy = -846.07220902 energy(sigma->0) = -846.03886412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1205221E-01 (-0.5081885E-02) number of electron 560.0000425 magnetization augmentation part 41.6412385 magnetization Broyden mixing: rms(total) = 0.71263E-01 rms(broyden)= 0.71053E-01 rms(prec ) = 0.82420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2426 2.5489 1.4112 1.0544 0.8811 0.8811 0.6791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78070.11956729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.51292886 PAW double counting = 82583.47010722 -82186.87901020 entropy T*S EENTRO = 0.06384073 eigenvalues EBANDS = -5245.07340091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01013946 eV energy without entropy = -846.07398019 energy(sigma->0) = -846.03141970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3849 total energy-change (2. order) :-0.5940103E-04 (-0.4757029E-02) number of electron 560.0000426 magnetization augmentation part 41.6356004 magnetization Broyden mixing: rms(total) = 0.82731E-01 rms(broyden)= 0.82192E-01 rms(prec ) = 0.98544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 2.5493 1.8260 0.9834 0.9834 0.9021 1.0000 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78075.16436779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.61680610 PAW double counting = 82521.50009077 -82124.90345441 entropy T*S EENTRO = 0.05723361 eigenvalues EBANDS = -5240.13146927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01019886 eV energy without entropy = -846.06743247 energy(sigma->0) = -846.02927673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) : 0.1385740E-01 (-0.6386676E-03) number of electron 560.0000425 magnetization augmentation part 41.6337878 magnetization Broyden mixing: rms(total) = 0.40440E-01 rms(broyden)= 0.39645E-01 rms(prec ) = 0.52697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 2.7079 2.6102 1.0671 1.0671 0.9291 0.9291 0.7741 0.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78090.77337628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.73096486 PAW double counting = 82274.53562450 -81877.89437064 entropy T*S EENTRO = 0.07966573 eigenvalues EBANDS = -5224.68981176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99634146 eV energy without entropy = -846.07600718 energy(sigma->0) = -846.02289670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) : 0.1721678E-01 (-0.4439180E-04) number of electron 560.0000424 magnetization augmentation part 41.6330739 magnetization Broyden mixing: rms(total) = 0.61257E-01 rms(broyden)= 0.60990E-01 rms(prec ) = 0.82570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 2.6862 2.6124 1.0643 1.0643 0.9353 0.9353 0.7711 0.2255 0.0435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78107.68659918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.83483006 PAW double counting = 82018.73823098 -81622.04001857 entropy T*S EENTRO = 0.12713547 eigenvalues EBANDS = -5207.96766555 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97912467 eV energy without entropy = -846.10626014 energy(sigma->0) = -846.02150316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.5496066E-02 (-0.5848583E-03) number of electron 560.0000424 magnetization augmentation part 41.6328548 magnetization Broyden mixing: rms(total) = 0.56569E-01 rms(broyden)= 0.56549E-01 rms(prec ) = 0.75961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 2.6969 2.5642 1.0628 1.0628 0.9761 0.9761 0.7999 0.3622 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78106.88487804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.83509521 PAW double counting = 82029.32286078 -81632.62796687 entropy T*S EENTRO = 0.11315669 eigenvalues EBANDS = -5208.75785064 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.98462074 eV energy without entropy = -846.09777743 energy(sigma->0) = -846.02233963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) :-0.2070301E-02 (-0.1460244E-03) number of electron 560.0000425 magnetization augmentation part 41.6332533 magnetization Broyden mixing: rms(total) = 0.45379E-01 rms(broyden)= 0.45354E-01 rms(prec ) = 0.62327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.6944 2.6247 0.8042 1.0559 1.0559 1.0568 1.0568 0.8227 0.8227 0.3407 0.2318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78107.01551830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.83479170 PAW double counting = 82041.21386121 -81644.51903070 entropy T*S EENTRO = 0.10258188 eigenvalues EBANDS = -5208.61833895 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.98669104 eV energy without entropy = -846.08927292 energy(sigma->0) = -846.02088500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4038 total energy-change (2. order) :-0.6042878E-02 (-0.1478278E-03) number of electron 560.0000425 magnetization augmentation part 41.6341640 magnetization Broyden mixing: rms(total) = 0.37419E-01 rms(broyden)= 0.37328E-01 rms(prec ) = 0.47478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 2.9057 2.4745 0.9906 1.0981 1.0981 1.1334 1.1334 0.9225 0.8329 0.8329 0.2325 0.3131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78113.46585659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85961672 PAW double counting = 82035.75910965 -81639.05652033 entropy T*S EENTRO = 0.07989215 eigenvalues EBANDS = -5202.18393765 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99273392 eV energy without entropy = -846.07262606 energy(sigma->0) = -846.01936463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3795 total energy-change (2. order) :-0.4830163E-02 (-0.3801329E-03) number of electron 560.0000425 magnetization augmentation part 41.6369626 magnetization Broyden mixing: rms(total) = 0.30252E-01 rms(broyden)= 0.30147E-01 rms(prec ) = 0.36135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 2.8634 2.4705 1.0226 1.1111 1.1111 1.1263 1.1263 0.9152 0.8671 0.8671 0.4674 0.2323 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78119.61511515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.87488502 PAW double counting = 82051.29972638 -81654.58594027 entropy T*S EENTRO = 0.06195938 eigenvalues EBANDS = -5196.04804157 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99756408 eV energy without entropy = -846.05952346 energy(sigma->0) = -846.01821721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1980762E-02 (-0.4393800E-03) number of electron 560.0000425 magnetization augmentation part 41.6361284 magnetization Broyden mixing: rms(total) = 0.30649E-01 rms(broyden)= 0.30627E-01 rms(prec ) = 0.35656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1133 2.9686 2.4763 1.0496 1.0884 1.0884 1.1320 1.1320 0.9158 0.8744 0.8744 0.7192 0.7192 0.2324 0.3158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78121.22417740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.87819969 PAW double counting = 82061.48332924 -81664.77156292 entropy T*S EENTRO = 0.05637525 eigenvalues EBANDS = -5194.43667083 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99954484 eV energy without entropy = -846.05592009 energy(sigma->0) = -846.01833659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3813 total energy-change (2. order) :-0.1314297E-02 (-0.3811251E-04) number of electron 560.0000425 magnetization augmentation part 41.6361594 magnetization Broyden mixing: rms(total) = 0.30353E-01 rms(broyden)= 0.30345E-01 rms(prec ) = 0.35328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2136 2.9081 2.4736 1.0756 1.7918 1.7918 1.1205 1.1205 1.1311 1.1311 0.9053 0.7432 0.7432 0.7194 0.2324 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78124.44962221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.88800307 PAW double counting = 82050.84068155 -81654.12210732 entropy T*S EENTRO = 0.05253209 eigenvalues EBANDS = -5191.22530845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00085914 eV energy without entropy = -846.05339123 energy(sigma->0) = -846.01836983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4560 total energy-change (2. order) :-0.5896623E-02 (-0.6437194E-04) number of electron 560.0000425 magnetization augmentation part 41.6357252 magnetization Broyden mixing: rms(total) = 0.21560E-01 rms(broyden)= 0.21517E-01 rms(prec ) = 0.26066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2170 3.0114 2.5331 1.0807 1.8054 1.8054 1.2450 1.2450 1.0807 1.0807 0.8762 0.8762 0.8447 0.7197 0.7197 0.2324 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78133.04770253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.89990887 PAW double counting = 82089.88099930 -81693.15758102 entropy T*S EENTRO = 0.04574664 eigenvalues EBANDS = -5182.64308915 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00675576 eV energy without entropy = -846.05250240 energy(sigma->0) = -846.02200464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3795 total energy-change (2. order) :-0.8290898E-02 (-0.8238997E-03) number of electron 560.0000425 magnetization augmentation part 41.6340249 magnetization Broyden mixing: rms(total) = 0.29375E-01 rms(broyden)= 0.29370E-01 rms(prec ) = 0.34689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 3.0039 2.5340 1.0803 1.7974 1.7974 1.2500 1.2500 1.0817 1.0817 0.8756 0.8756 0.8455 0.7229 0.7229 0.2324 0.3162 0.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78140.00998630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92680895 PAW double counting = 82089.14415809 -81692.42548041 entropy T*S EENTRO = 0.04415949 eigenvalues EBANDS = -5175.70966860 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01504666 eV energy without entropy = -846.05920615 energy(sigma->0) = -846.02976649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1550988E-02 (-0.7839645E-03) number of electron 560.0000425 magnetization augmentation part 41.6345232 magnetization Broyden mixing: rms(total) = 0.37319E-01 rms(broyden)= 0.37316E-01 rms(prec ) = 0.42650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 3.0000 2.5311 1.0801 1.7686 1.7686 1.2774 1.2774 1.0780 1.0780 0.8785 0.8785 0.8465 0.7186 0.7186 0.3162 0.2324 0.1869 0.1435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78140.22577149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92774302 PAW double counting = 82087.50173720 -81690.78361976 entropy T*S EENTRO = 0.04409521 eigenvalues EBANDS = -5175.49574396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01659765 eV energy without entropy = -846.06069286 energy(sigma->0) = -846.03129605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4618859E-03 (-0.4697232E-04) number of electron 560.0000425 magnetization augmentation part 41.6345427 magnetization Broyden mixing: rms(total) = 0.39914E-01 rms(broyden)= 0.39913E-01 rms(prec ) = 0.45035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 3.0137 2.5585 1.7789 1.7789 1.0789 1.2940 1.2940 1.0791 1.0791 0.8660 0.8660 0.8303 0.7250 0.7250 0.5090 0.4914 0.4914 0.3162 0.2324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78140.49999862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92866427 PAW double counting = 82090.94659656 -81694.22934895 entropy T*S EENTRO = 0.04407220 eigenvalues EBANDS = -5175.22200712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01705953 eV energy without entropy = -846.06113173 energy(sigma->0) = -846.03175027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3867 total energy-change (2. order) :-0.1578422E-02 (-0.2225704E-04) number of electron 560.0000425 magnetization augmentation part 41.6347158 magnetization Broyden mixing: rms(total) = 0.41883E-01 rms(broyden)= 0.41883E-01 rms(prec ) = 0.47018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0999 2.9899 2.5601 1.7650 1.7650 1.0699 0.8094 1.3060 1.3060 1.0685 1.0685 0.8934 0.8934 0.8066 0.7431 0.7431 0.6422 0.6422 0.2324 0.3162 0.3778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78141.94394767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92936225 PAW double counting = 82091.82771233 -81695.10859365 entropy T*S EENTRO = 0.04387647 eigenvalues EBANDS = -5173.78200982 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01863796 eV energy without entropy = -846.06251443 energy(sigma->0) = -846.03326345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.1626899E-02 (-0.1289395E-03) number of electron 560.0000425 magnetization augmentation part 41.6355204 magnetization Broyden mixing: rms(total) = 0.48456E-01 rms(broyden)= 0.48455E-01 rms(prec ) = 0.52728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 2.9971 2.5687 1.2833 1.1225 1.5843 1.5843 1.3857 1.3857 0.8428 0.8428 1.0735 1.0735 0.9110 0.9110 0.8263 0.7226 0.7226 0.5931 0.5931 0.2324 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78142.17297614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.93022263 PAW double counting = 82094.42588677 -81697.70610234 entropy T*S EENTRO = 0.04436748 eigenvalues EBANDS = -5173.55337159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01701106 eV energy without entropy = -846.06137854 energy(sigma->0) = -846.03180022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4254 total energy-change (2. order) : 0.2451960E-02 (-0.1965475E-03) number of electron 560.0000425 magnetization augmentation part 41.6351877 magnetization Broyden mixing: rms(total) = 0.55135E-01 rms(broyden)= 0.55134E-01 rms(prec ) = 0.58649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 3.1529 1.7359 2.5729 1.1018 1.4262 1.4262 1.0194 1.0194 1.4999 1.4999 1.0137 1.0137 1.0840 1.0840 0.8971 0.8971 0.7518 0.7518 0.7837 0.2324 0.3162 0.5381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78141.81048562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.93312862 PAW double counting = 82087.12393935 -81690.40557235 entropy T*S EENTRO = 0.04563680 eigenvalues EBANDS = -5173.91616802 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01455910 eV energy without entropy = -846.06019590 energy(sigma->0) = -846.02977136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4335 total energy-change (2. order) : 0.3040412E-02 (-0.2651405E-03) number of electron 560.0000426 magnetization augmentation part 41.6360034 magnetization Broyden mixing: rms(total) = 0.51215E-01 rms(broyden)= 0.51211E-01 rms(prec ) = 0.53991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2482 3.6840 2.2735 2.6285 1.0992 2.1261 1.2058 1.2058 1.3646 1.3646 1.1793 1.1793 1.1473 1.1473 1.0151 1.0151 0.9537 0.7348 0.7348 0.7703 0.7703 0.2324 0.3162 0.5612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78142.41296046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92977631 PAW double counting = 82084.87428741 -81688.15300077 entropy T*S EENTRO = 0.04807428 eigenvalues EBANDS = -5173.31265759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01151868 eV energy without entropy = -846.05959296 energy(sigma->0) = -846.02754344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4407 total energy-change (2. order) : 0.8120756E-02 (-0.1897047E-03) number of electron 560.0000425 magnetization augmentation part 41.6362597 magnetization Broyden mixing: rms(total) = 0.54392E-01 rms(broyden)= 0.54311E-01 rms(prec ) = 0.60166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 3.7077 2.3429 2.6444 1.0990 2.1028 1.2282 1.2282 1.3452 1.3452 1.1707 1.1707 1.1701 1.1701 0.9980 0.9980 0.9750 0.7290 0.7290 0.7573 0.7573 0.5611 0.3162 0.2324 0.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78143.98739246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94174846 PAW double counting = 82094.18591479 -81697.46566927 entropy T*S EENTRO = 0.07730017 eigenvalues EBANDS = -5171.77026174 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00339793 eV energy without entropy = -846.08069809 energy(sigma->0) = -846.02916465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2510790E-02 (-0.1826622E-02) number of electron 560.0000425 magnetization augmentation part 41.6352539 magnetization Broyden mixing: rms(total) = 0.57157E-01 rms(broyden)= 0.57111E-01 rms(prec ) = 0.66537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 3.7073 2.3428 2.6444 1.0990 2.1023 1.2282 1.2282 1.3452 1.3452 1.1707 1.1707 1.1704 1.1704 0.9979 0.9979 0.9750 0.7290 0.7290 0.7573 0.7573 0.5611 0.3162 0.2324 0.0018 0.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78143.83685983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94388294 PAW double counting = 82093.75588979 -81697.03568185 entropy T*S EENTRO = 0.09290305 eigenvalues EBANDS = -5171.93598337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00088714 eV energy without entropy = -846.09379019 energy(sigma->0) = -846.03185482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6201821E-03 (-0.1735896E-03) number of electron 560.0000425 magnetization augmentation part 41.6353415 magnetization Broyden mixing: rms(total) = 0.57640E-01 rms(broyden)= 0.57636E-01 rms(prec ) = 0.67744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 3.7266 2.2843 2.6447 2.1874 1.0993 1.2128 1.2128 1.3991 1.3991 1.1890 1.1890 1.1145 1.1145 0.9983 0.9983 0.9249 0.7432 0.7432 0.7552 0.7552 0.5541 0.2324 0.3162 0.3787 0.2833 0.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78143.73301985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94289437 PAW double counting = 82094.31355777 -81697.59298816 entropy T*S EENTRO = 0.09481906 eigenvalues EBANDS = -5172.04049228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00026696 eV energy without entropy = -846.09508602 energy(sigma->0) = -846.03187331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.5285827E-03 (-0.2630804E-04) number of electron 560.0000425 magnetization augmentation part 41.6354521 magnetization Broyden mixing: rms(total) = 0.52013E-01 rms(broyden)= 0.52012E-01 rms(prec ) = 0.61496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 3.6876 2.6724 1.9498 2.1838 1.4845 1.4845 1.1068 1.1723 1.1723 0.9824 1.1589 1.1589 1.0942 1.0942 0.9795 0.9795 0.9231 0.7321 0.7321 0.7546 0.7546 0.5647 0.2324 0.3162 0.4146 0.4146 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78143.89334245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94326122 PAW double counting = 82093.80128448 -81697.08109311 entropy T*S EENTRO = 0.09143913 eigenvalues EBANDS = -5171.87730694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00079554 eV energy without entropy = -846.09223467 energy(sigma->0) = -846.03127525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4344 total energy-change (2. order) :-0.3062652E-02 ( 0.7590679E-04) number of electron 560.0000425 magnetization augmentation part 41.6354136 magnetization Broyden mixing: rms(total) = 0.36954E-01 rms(broyden)= 0.36917E-01 rms(prec ) = 0.42943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 4.0239 1.7461 2.6210 2.4057 1.2744 1.0907 1.4966 1.4966 1.1830 1.1830 1.1575 1.1575 1.0429 1.0429 1.0513 1.0513 0.8885 0.8885 0.6759 0.6759 0.7453 0.6680 0.6217 0.2324 0.3162 0.5028 0.5028 0.3775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78144.36363623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94498701 PAW double counting = 82094.34107544 -81697.62189758 entropy T*S EENTRO = 0.07801878 eigenvalues EBANDS = -5171.39736774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00385819 eV energy without entropy = -846.08187697 energy(sigma->0) = -846.02986445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1343075E-02 (-0.1388615E-03) number of electron 560.0000425 magnetization augmentation part 41.6347470 magnetization Broyden mixing: rms(total) = 0.31119E-01 rms(broyden)= 0.31105E-01 rms(prec ) = 0.37174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 4.5877 2.6959 1.7565 2.3268 1.2989 1.6661 1.6661 1.0918 1.1738 1.1738 1.2680 1.2680 1.0786 1.0786 1.0404 1.0404 0.8912 0.8912 0.8507 0.7248 0.7248 0.7135 0.7135 0.5342 0.5342 0.5623 0.2324 0.3162 0.3564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78145.59988035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95172998 PAW double counting = 82107.26158280 -81710.54491616 entropy T*S EENTRO = 0.07534154 eigenvalues EBANDS = -5170.16402121 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00520127 eV energy without entropy = -846.08054281 energy(sigma->0) = -846.03031511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) :-0.1174052E-02 (-0.3472461E-04) number of electron 560.0000425 magnetization augmentation part 41.6340933 magnetization Broyden mixing: rms(total) = 0.22998E-01 rms(broyden)= 0.22987E-01 rms(prec ) = 0.28648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 5.6491 2.7828 1.6462 2.4146 1.3996 1.8110 1.8110 1.0930 1.1647 1.1647 1.1895 1.1895 1.0947 1.0947 1.1080 1.1080 0.9460 0.9460 0.9068 0.9068 0.7164 0.7164 0.7461 0.7461 0.5841 0.2324 0.3162 0.4988 0.4988 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78146.86841469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95355624 PAW double counting = 82116.77253916 -81720.05765238 entropy T*S EENTRO = 0.07357676 eigenvalues EBANDS = -5168.89494254 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00637532 eV energy without entropy = -846.07995207 energy(sigma->0) = -846.03090090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4020 total energy-change (2. order) :-0.2006395E-02 ( 0.1353331E-04) number of electron 560.0000425 magnetization augmentation part 41.6338402 magnetization Broyden mixing: rms(total) = 0.16317E-01 rms(broyden)= 0.16289E-01 rms(prec ) = 0.20293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2521 6.1932 2.7218 2.4573 1.5183 1.5183 1.9614 1.9614 1.0934 1.1702 1.1702 1.2339 1.2339 1.3256 1.0931 1.0931 0.9795 0.9795 1.0408 1.0408 0.8586 0.8586 0.7173 0.7173 0.6909 0.6909 0.5753 0.2324 0.3162 0.5054 0.5054 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78148.22947916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95438003 PAW double counting = 82121.32738340 -81724.61332052 entropy T*S EENTRO = 0.06684585 eigenvalues EBANDS = -5167.52915345 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00838171 eV energy without entropy = -846.07522757 energy(sigma->0) = -846.03066366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 4038 total energy-change (2. order) :-0.1757339E-02 (-0.5726388E-04) number of electron 560.0000425 magnetization augmentation part 41.6339090 magnetization Broyden mixing: rms(total) = 0.14615E-01 rms(broyden)= 0.14588E-01 rms(prec ) = 0.17045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 6.4272 2.7803 2.4977 1.5168 1.5168 1.8468 1.8468 1.0936 1.1715 1.1715 1.2313 1.2313 1.1885 1.1885 1.2590 1.0727 1.0727 1.1360 0.9873 0.8035 0.8035 0.7668 0.7668 0.7154 0.7154 0.7112 0.5769 0.5055 0.5055 0.2324 0.3162 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78149.01882103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95487218 PAW double counting = 82120.62402559 -81723.91017052 entropy T*S EENTRO = 0.05972506 eigenvalues EBANDS = -5166.73473245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01013905 eV energy without entropy = -846.06986411 energy(sigma->0) = -846.03004741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.5219540E-03 (-0.5073413E-04) number of electron 560.0000425 magnetization augmentation part 41.6336376 magnetization Broyden mixing: rms(total) = 0.95346E-02 rms(broyden)= 0.95281E-02 rms(prec ) = 0.12286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 6.7738 2.8347 1.5133 1.5133 2.4078 1.0937 1.7037 1.7037 1.6658 1.6658 1.1737 1.1737 1.2184 1.2184 1.1573 1.1573 1.0627 1.0627 1.0134 0.8855 0.8855 0.7641 0.7641 0.7051 0.7051 0.7027 0.5046 0.5046 0.2324 0.3162 0.5954 0.5613 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78149.31146095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95677450 PAW double counting = 82124.19277731 -81727.48125420 entropy T*S EENTRO = 0.05827149 eigenvalues EBANDS = -5166.44073129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01066101 eV energy without entropy = -846.06893250 energy(sigma->0) = -846.03008484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3786 total energy-change (2. order) :-0.7308686E-03 ( 0.9931716E-06) number of electron 560.0000425 magnetization augmentation part 41.6334896 magnetization Broyden mixing: rms(total) = 0.75359E-02 rms(broyden)= 0.75271E-02 rms(prec ) = 0.10043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 6.8541 2.8138 1.5110 1.5110 2.2751 1.0937 1.7312 1.7312 1.8560 1.8560 1.1740 1.1740 1.2079 1.2079 1.4403 1.0619 1.0619 1.0630 1.0630 0.8579 0.8579 0.7502 0.7502 0.7125 0.7105 0.7105 0.6528 0.6528 0.5759 0.2324 0.3162 0.5046 0.5046 0.3624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78149.61316405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95692195 PAW double counting = 82123.95836385 -81727.24773672 entropy T*S EENTRO = 0.05521550 eigenvalues EBANDS = -5166.13595454 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01139187 eV energy without entropy = -846.06660737 energy(sigma->0) = -846.02979704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3849 total energy-change (2. order) :-0.6714967E-03 (-0.1395117E-04) number of electron 560.0000425 magnetization augmentation part 41.6334031 magnetization Broyden mixing: rms(total) = 0.78132E-02 rms(broyden)= 0.78071E-02 rms(prec ) = 0.10103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 6.8401 2.8253 1.5101 1.5101 2.3123 1.0938 1.7519 1.7519 1.9176 1.9176 1.1738 1.1738 1.2095 1.2095 1.3346 1.0281 1.0281 1.0801 1.0801 0.8973 0.8973 0.7060 0.7060 0.7080 0.7080 0.7470 0.7470 0.7081 0.5046 0.5046 0.2324 0.3162 0.5785 0.5273 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78149.84993501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95709820 PAW double counting = 82122.31724629 -81725.60719783 entropy T*S EENTRO = 0.05284232 eigenvalues EBANDS = -5165.89707948 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01206337 eV energy without entropy = -846.06490569 energy(sigma->0) = -846.02967748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2706805E-03 (-0.2189255E-04) number of electron 560.0000425 magnetization augmentation part 41.6334236 magnetization Broyden mixing: rms(total) = 0.82625E-02 rms(broyden)= 0.82615E-02 rms(prec ) = 0.10594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2252 6.8354 2.8078 1.5101 1.5101 2.2637 1.7719 1.7719 1.0938 1.9055 1.9055 1.1736 1.1736 1.2037 1.2037 1.4494 1.0361 1.0361 1.0724 1.0724 0.8012 0.8012 0.8789 0.8789 0.7073 0.7073 0.7435 0.7435 0.7102 0.5046 0.5046 0.5985 0.5721 0.2324 0.3162 0.2472 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78149.91303728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95646812 PAW double counting = 82122.22880525 -81725.51854276 entropy T*S EENTRO = 0.05200459 eigenvalues EBANDS = -5165.83299410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01233405 eV energy without entropy = -846.06433864 energy(sigma->0) = -846.02966891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2692185E-04 (-0.1112103E-04) number of electron 560.0000425 magnetization augmentation part 41.6334404 magnetization Broyden mixing: rms(total) = 0.79588E-02 rms(broyden)= 0.79587E-02 rms(prec ) = 0.10360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1951 6.8439 2.8239 1.5101 1.5101 2.2845 1.7710 1.7710 1.8916 1.8916 1.0938 1.1735 1.1735 1.2007 1.2007 1.3485 1.0437 1.0437 1.0840 1.0840 0.8900 0.8900 0.8040 0.8040 0.7080 0.7080 0.7435 0.7435 0.7151 0.5047 0.5047 0.5988 0.5727 0.2324 0.3162 0.3309 0.3625 0.0457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78149.91728464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95654205 PAW double counting = 82122.19449722 -81725.48426345 entropy T*S EENTRO = 0.05198876 eigenvalues EBANDS = -5165.82880306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01236097 eV energy without entropy = -846.06434974 energy(sigma->0) = -846.02969056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 1842 total energy-change (2. order) :-0.2266177E-05 (-0.1203348E-06) number of electron 560.0000425 magnetization augmentation part 41.6334404 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46115.29779114 -Hartree energ DENC = -78149.91751506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95643455 PAW double counting = 82122.22943133 -81725.51916839 entropy T*S EENTRO = 0.05198382 eigenvalues EBANDS = -5165.82849162 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01236324 eV energy without entropy = -846.06434706 energy(sigma->0) = -846.02969118 -------------------------------------------------------------------------------------------------------- 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 -90.0888 2 -90.1846 3 -89.9148 4 -90.0382 5 -89.8023 6 -90.2083 7 -90.0863 8 -89.9979 9 -90.1347 10 -89.4532 11 -90.0187 12 -90.1314 13 -90.1980 14 -89.9007 15 -90.2325 16 -90.1643 17 -90.7961 18 -90.0490 19 -90.0775 20 -90.1795 21 -90.0923 22 -90.0309 23 -90.0681 24 -90.3674 25 -90.0325 26 -90.2667 27 -90.1790 28 -90.8904 29 -90.4792 30 -90.2545 31 -90.2917 32 -75.5784 33 -76.0364 34 -76.0833 35 -75.7597 36 -76.5789 37 -75.8530 38 -76.0797 39 -75.3217 40 -76.0952 41 -75.9251 42 -76.0995 43 -75.4418 44 -76.0197 45 -76.0602 46 -76.0289 47 -76.3531 48 -75.6003 49 -75.7680 50 -76.0394 51 -75.6521 52 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-.647E-02 -.249E-01 0.367E+02 -.695E+02 -.194E+03 -.373E+02 0.709E+02 0.196E+03 0.147E+01 -.347E+01 -.466E+01 0.129E-02 -.651E-02 -.119E-01 ----------------------------------------------------------------------------------------------- -.862E+02 -.865E+02 0.463E+02 -.149E-12 0.441E-12 0.506E-11 0.862E+02 0.865E+02 -.514E+02 0.308E-01 -.697E-01 0.521E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.008124 0.106854 0.260926 3.58959 1.21708 7.20073 -0.065051 -0.050641 0.113543 2.96040 0.86858 14.27225 0.061352 0.020977 0.003337 0.92656 3.88259 3.51145 -0.011208 -0.032489 0.127056 0.85831 3.73111 10.84176 -0.060393 0.376951 -0.374783 3.37277 3.62283 5.36114 0.002108 0.010894 0.091063 3.32616 3.41412 12.59318 0.085705 0.296306 0.342454 1.20356 6.15965 8.95365 -0.099299 -0.185233 0.361572 3.64701 6.09212 7.18926 -0.001556 0.003761 0.218025 3.12012 5.83353 14.43682 -0.751616 -0.385494 -1.383770 1.05408 8.74028 3.43899 0.000075 0.008753 0.125472 0.80825 8.54511 10.86511 0.292131 -0.134110 0.056021 3.45220 8.50379 5.35799 -0.009372 -0.033491 0.085663 3.31982 8.18720 12.62653 -0.009009 -0.059654 0.040289 6.03615 1.69686 9.06506 0.024702 -0.024726 -0.031047 8.42030 0.97298 7.22532 0.082789 -0.006422 0.081452 7.92253 1.18942 14.44753 -0.107333 -0.026522 0.013735 5.76205 3.60490 3.48479 0.045698 -0.017294 0.158101 5.79472 4.14746 10.80471 -0.300489 0.803017 -0.109630 8.20043 3.39586 5.38124 0.028954 0.028918 0.090724 8.11479 3.44510 12.56166 0.008933 0.010991 0.010861 6.10805 6.62384 9.02796 -0.071955 -0.059305 0.280085 8.48264 5.90085 7.15209 0.059084 0.041343 0.194355 7.94408 6.39524 15.28792 -0.593431 -0.128218 0.073529 5.83325 8.48218 3.46283 0.039029 0.005739 0.162782 5.69748 9.02149 10.85720 0.349494 -0.669367 0.708805 8.29882 8.29484 5.30974 0.005341 -0.000233 0.077376 8.14625 8.34493 12.77076 -0.040483 -0.022222 0.045128 9.39676 3.78432 15.24326 0.065241 0.002393 -0.050823 5.30501 2.11702 15.28940 -0.082514 0.534203 0.273842 5.87370 4.85935 16.88446 1.449731 -1.072689 -1.292997 0.64439 0.17696 2.42622 -0.007842 0.004010 -0.028524 0.74100 0.30869 10.27768 -0.124600 0.041910 -0.151124 2.88448 2.37469 6.29324 -0.003789 0.053020 -0.051821 2.98064 1.83335 12.94892 -0.009207 0.107650 -0.007275 1.45151 2.64674 2.52576 0.007138 0.020330 -0.043789 1.46876 2.72366 9.72716 -0.028727 -0.190809 -0.170537 4.02164 4.79926 6.28100 0.017754 -0.119404 -0.091007 3.46082 4.31600 13.96976 -0.012102 -0.262178 -0.240909 4.47974 3.03892 4.31776 0.060715 -0.018351 -0.073667 4.31661 3.68215 11.26569 -0.462336 -0.656560 1.366621 2.11706 4.27240 4.55941 -0.077170 0.023999 -0.066684 1.88149 3.95910 12.04812 -0.054033 -0.001387 -0.011043 2.55190 0.71329 8.35220 0.069130 -0.007261 -0.102325 1.47180 0.72348 14.92424 -0.021596 0.003397 0.026502 0.08341 1.43866 7.87971 -0.077231 0.014612 -0.120584 8.73181 2.25295 15.41021 0.009335 0.036089 0.053391 0.44175 5.09899 2.57529 -0.005618 0.010748 -0.026531 0.63773 5.16482 10.10864 -0.226599 0.164795 -0.448910 2.95125 7.26048 6.28911 -0.019416 0.092378 -0.094414 3.65728 6.69878 13.15538 0.042418 0.338365 -0.152410 1.56248 7.45987 2.50371 0.005150 -0.024599 -0.039157 1.35048 7.61258 9.66019 -0.028499 0.071475 -0.042059 4.05657 9.69745 6.29069 0.020747 -0.073360 -0.065765 3.63319 9.19290 13.86827 -0.018314 -0.047387 -0.045594 4.59099 7.91576 4.35308 0.056366 0.003285 -0.056627 4.23281 8.50859 11.33557 0.386101 0.183314 -0.420004 2.22236 9.13945 4.50719 -0.064012 0.025014 -0.062273 1.77259 8.44848 12.17497 0.011911 -0.014997 -0.001728 2.64685 5.65476 8.40204 0.088216 0.025815 -0.145911 0.22681 6.28753 7.66557 -0.052191 0.053367 -0.148037 9.07818 5.29851 15.87539 -0.157551 0.005731 0.061636 5.38392 9.65427 2.45359 0.012196 -0.005817 -0.044283 5.55520 0.81078 10.34841 0.096456 -0.024035 0.159161 7.91224 1.92803 6.01403 -0.030183 0.064642 -0.046992 7.62040 1.94978 13.02189 0.011836 0.025536 -0.008661 6.28554 2.33641 2.54176 -0.009131 0.004429 -0.042060 6.36658 3.19261 9.61539 0.076260 -0.105210 0.086367 8.51294 4.36385 6.64820 -0.010841 -0.134177 -0.122442 8.92883 4.18732 13.73167 -0.014002 0.003997 0.051345 9.44878 3.23774 4.36018 0.099181 -0.019640 -0.083002 9.16950 3.21020 11.41731 1.179793 -0.303298 -1.844488 6.92645 3.97821 4.56292 -0.089741 0.020643 -0.070374 6.82991 4.25685 12.05437 -0.008473 0.019088 -0.008251 7.34095 0.97883 8.43504 -0.049612 0.015232 -0.009537 6.50850 0.93768 15.25948 -0.108364 0.242464 0.084785 4.89956 1.84076 7.92183 0.018284 0.001428 -0.009958 3.84095 1.43989 15.53316 0.173770 0.060447 0.047590 5.34721 4.79373 2.48188 -0.006110 0.019239 -0.070229 5.67529 5.67096 10.26805 -0.163734 0.096020 -0.408490 7.99725 6.80777 5.89551 -0.036468 0.075588 -0.085026 8.05915 7.00445 13.73576 -0.046205 -0.087795 0.161982 6.32564 7.19929 2.52386 0.006371 -0.007246 -0.043719 6.26555 8.12359 9.63228 -0.000191 0.072323 -0.152359 8.61515 9.23336 6.60173 0.009158 -0.075516 -0.073379 8.63013 9.53529 13.90248 -0.007302 0.019641 0.013473 9.54610 8.16156 4.28925 0.104350 -0.015952 -0.070706 9.07397 8.10290 11.39116 -0.746102 0.250828 1.718242 7.02883 8.89158 4.49465 -0.101397 0.050833 -0.087941 6.70813 8.85027 12.16560 -0.011280 0.015788 -0.006937 7.51065 6.08997 8.43386 0.020008 -0.021526 -0.096695 6.51061 5.58598 15.48529 -0.080699 0.329740 0.801348 5.01577 6.66898 7.83504 -0.046458 0.013260 -0.136924 3.88807 6.01691 15.82802 -0.030212 1.922706 3.465605 5.48490 3.31394 16.37602 -0.529005 0.255667 -0.042717 5.29843 2.67840 13.73377 -0.006580 -0.040187 0.068674 8.09811 7.61630 16.38157 0.005313 -0.016787 -0.007098 1.18031 3.55926 15.75060 -0.052933 -0.040617 0.006518 1.57358 6.32405 14.59577 -0.159038 0.093417 0.063498 7.15887 4.36905 17.83107 0.566369 0.336157 0.399555 4.94810 5.69692 17.96599 0.168592 -0.128803 1.961290 0.95210 1.12076 2.52247 0.000194 -0.023756 -0.001276 1.89314 2.93082 1.70904 0.007457 -0.016494 0.014045 0.88183 5.99330 2.57623 0.005488 -0.001745 0.006346 1.99364 7.70856 1.66965 -0.000025 -0.009378 0.029658 5.71907 0.84666 2.54068 0.003990 -0.016487 -0.015439 6.66177 2.60193 1.68657 0.005101 -0.012008 0.017061 5.72170 5.71592 2.54705 0.013584 0.011198 0.006614 6.71525 7.45201 1.67072 0.010131 -0.014364 0.025942 5.98535 2.25469 13.17105 -0.048200 -0.004975 0.047671 0.79403 0.16796 14.49255 -0.040469 -0.024516 -0.021160 7.49657 8.37580 16.28865 0.043708 -0.042722 -0.016139 1.42937 2.61018 15.77394 -0.004139 0.048174 -0.020482 1.07602 6.00425 15.37235 -0.078452 0.032996 -0.013276 7.92280 4.96229 17.98197 -0.389530 -0.124280 -0.135037 5.22929 5.56607 18.94042 -0.336790 0.119257 -2.093849 3.58974 6.65178 16.63015 0.891392 -2.109402 -2.700426 ----------------------------------------------------------------------------------- total drift: 0.013135 0.001705 0.080719 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0123632397 eV energy without entropy= -846.0643470571 energy(sigma->0) = -846.02969118 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.987 0.504 2.122 4 0.627 0.983 0.504 2.113 5 0.623 0.994 0.529 2.146 6 0.619 0.975 0.509 2.103 7 0.603 0.916 0.462 1.981 8 0.620 0.983 0.518 2.121 9 0.619 0.979 0.513 2.111 10 0.634 1.004 0.520 2.158 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.509 2.102 14 0.626 0.993 0.522 2.141 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.124 17 0.620 0.951 0.475 2.046 18 0.629 0.983 0.501 2.112 19 0.623 0.988 0.520 2.132 20 0.617 0.982 0.520 2.119 21 0.637 1.034 0.560 2.231 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.615 0.921 0.446 1.982 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.117 28 0.599 0.893 0.434 1.927 29 0.622 0.949 0.467 2.038 30 0.621 0.955 0.477 2.053 31 0.607 0.898 0.430 1.935 32 1.239 2.975 0.009 4.222 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.235 2.991 0.006 4.231 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.236 3.005 0.006 4.247 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.973 0.009 4.221 49 1.232 2.999 0.005 4.236 50 1.235 2.988 0.006 4.228 51 1.239 2.988 0.006 4.234 52 1.238 2.971 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.992 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.242 2.949 0.006 4.197 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.232 3.004 0.005 4.241 76 1.242 2.946 0.007 4.194 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.007 4.221 79 1.239 2.974 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.964 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.243 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.240 2.942 0.006 4.188 93 1.231 3.007 0.005 4.242 94 1.239 2.949 0.008 4.196 95 1.226 2.982 0.004 4.212 96 1.247 2.976 0.011 4.233 97 1.243 2.952 0.011 4.206 98 1.247 2.954 0.011 4.212 99 1.244 2.965 0.011 4.220 100 1.245 2.944 0.010 4.198 101 1.248 2.921 0.010 4.179 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.140 0.004 0.000 0.144 117 0.125 0.004 0.000 0.129 -------------------------------------------------- tot 108.08 239.10 16.04 363.21 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1124.188 User time (sec): 874.256 System time (sec): 249.931 Elapsed time (sec): 1125.007 Maximum memory used (kb): 954344. Average memory used (kb): N/A Minor page faults: 376539 Major page faults: 0 Voluntary context switches: 31670