iterations/neb0_image08_iter7_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 2025.06.30 21:32:37 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.350 0.537- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.319 0.597 0.615- 39 1.63 99 1.63 51 1.65 94 1.69 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.658 0.652- 97 1.64 92 1.64 82 1.66 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.545 0.215 0.652- 95 1.60 78 1.62 96 1.64 76 1.67 31 0.611 0.492 0.718- 92 1.66 95 1.66 100 1.66 101 1.88 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 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.441 0.595- 10 1.63 7 1.64 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.075 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.688 0.561- 14 1.61 10 1.65 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 0.933 0.544 0.677- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.200 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.651- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.62 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.826 0.719 0.587- 28 1.65 24 1.66 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.674 0.571 0.661- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.398 0.621 0.679- 117 1.00 10 1.69 95 0.567 0.333 0.699- 30 1.60 31 1.66 96 0.544 0.276 0.587- 110 0.98 30 1.64 97 0.831 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.161 0.650 0.623- 114 0.98 10 1.63 100 0.740 0.444 0.759- 115 0.98 31 1.66 101 0.502 0.593 0.769- 116 1.09 31 1.88 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.614 0.232 0.563- 96 0.98 111 0.081 0.018 0.619- 45 0.98 112 0.770 0.860 0.695- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.110 0.616 0.656- 99 0.98 115 0.818 0.505 0.767- 100 0.98 116 0.543 0.566 0.811- 101 1.09 117 0.369 0.687 0.709- 94 1.00 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 0.304150910 0.089243790 0.609299710 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.340991850 0.349759900 0.537104100 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.319469740 0.597269450 0.615199820 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340433750 0.840761650 0.538857880 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812763190 0.121690140 0.616559370 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832886440 0.353589710 0.536156640 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.816763010 0.657558650 0.652466700 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835813470 0.856248180 0.545100340 0.964745440 0.388419010 0.650538090 0.544677640 0.215318740 0.652420280 0.610707100 0.491747330 0.717563900 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.306392130 0.188147280 0.552777920 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354527740 0.440876870 0.595456570 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192526170 0.406058170 0.514358850 0.261885800 0.073200270 0.356510000 0.151051450 0.074696210 0.636969550 0.008559350 0.147641230 0.336342060 0.896054860 0.231104040 0.657707190 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374981630 0.687888770 0.560579540 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372512380 0.943223300 0.591996020 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181588280 0.867327860 0.519730390 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.932556920 0.544445760 0.677292890 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781660850 0.200255220 0.555813980 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915628290 0.429756500 0.586244980 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700685630 0.436871810 0.514675360 0.753356380 0.100451130 0.360046030 0.668137120 0.096060740 0.651342980 0.502812360 0.188906410 0.338139770 0.394739610 0.148290230 0.663154150 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.826063380 0.719016130 0.586502550 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885611970 0.978380990 0.593393950 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688237660 0.908382480 0.519409890 0.770772090 0.624976230 0.359995680 0.673555740 0.570922860 0.660792630 0.514737690 0.684396840 0.334435130 0.398232770 0.620559640 0.678623270 0.567068160 0.333359640 0.699213720 0.544239340 0.275552030 0.586857840 0.830878160 0.781593640 0.699142820 0.120874260 0.365108890 0.672202360 0.161349760 0.649708120 0.622679690 0.740106510 0.444075390 0.759295280 0.501857310 0.592645010 0.769142730 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 0.614013660 0.232039020 0.562592810 0.081460800 0.017609250 0.618538580 0.769576620 0.859751080 0.695317720 0.146318890 0.267782170 0.673105810 0.109644980 0.616297620 0.655603400 0.818262010 0.504549270 0.767207300 0.542590940 0.565541970 0.811163310 0.369370480 0.686748790 0.708940390 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 0.30415091 0.08924379 0.60929971 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34099185 0.34975990 0.53710410 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31946974 0.59726945 0.61519982 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34043375 0.84076165 0.53885788 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81276319 0.12169014 0.61655937 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83288644 0.35358971 0.53615664 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81676301 0.65755865 0.65246670 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83581347 0.85624818 0.54510034 0.96474544 0.38841901 0.65053809 0.54467764 0.21531874 0.65242028 0.61070710 0.49174733 0.71756390 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30639213 0.18814728 0.55277792 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35452774 0.44087687 0.59545657 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19252617 0.40605817 0.51435885 0.26188580 0.07320027 0.35651000 0.15105145 0.07469621 0.63696955 0.00855935 0.14764123 0.33634206 0.89605486 0.23110404 0.65770719 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37498163 0.68788877 0.56057954 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37251238 0.94322330 0.59199602 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18158828 0.86732786 0.51973039 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93255692 0.54444576 0.67729289 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78166085 0.20025522 0.55581398 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91562829 0.42975650 0.58624498 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70068563 0.43687181 0.51467536 0.75335638 0.10045113 0.36004603 0.66813712 0.09606074 0.65134298 0.50281236 0.18890641 0.33813977 0.39473961 0.14829023 0.66315415 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82606338 0.71901613 0.58650255 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88561197 0.97838099 0.59339395 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68823766 0.90838248 0.51940989 0.77077209 0.62497623 0.35999568 0.67355574 0.57092286 0.66079263 0.51473769 0.68439684 0.33443513 0.39823277 0.62055964 0.67862327 0.56706816 0.33335964 0.69921372 0.54423934 0.27555203 0.58685784 0.83087816 0.78159364 0.69914282 0.12087426 0.36510889 0.67220236 0.16134976 0.64970812 0.62267969 0.74010651 0.44407539 0.75929528 0.50185731 0.59264501 0.76914273 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 0.61401366 0.23203902 0.56259281 0.08146080 0.01760925 0.61853858 0.76957662 0.85975108 0.69531772 0.14631889 0.26778217 0.67310581 0.10964498 0.61629762 0.65560340 0.81826201 0.50454927 0.76720730 0.54259094 0.56554197 0.81116331 0.36937048 0.68674879 0.70894039 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96374380 0.86962005 14.27447863 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32273370 3.40817239 12.58310298 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.11301538 5.81998465 14.41270452 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31729540 8.19265056 12.62418998 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91982461 1.18578767 14.44455562 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11591200 3.44549128 12.56090619 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.95880013 6.40746190 15.28578106 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14443391 8.34355627 12.77043633 9.40078829 3.78487913 15.24059820 5.30751322 2.09813470 15.28469355 5.95092541 4.79174334 16.81085743 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98558296 1.83336730 12.95030422 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45463175 4.29604530 13.95016598 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87603661 3.95676075 12.05023454 2.55189904 0.71328685 8.35220220 1.47189367 0.72786377 14.92271879 0.08340505 1.43866339 7.87971415 8.73144529 2.25195172 15.40855358 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65394100 6.70300830 13.13307808 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.62987983 9.19106967 13.86909332 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76945431 8.45152021 12.17607726 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.08713305 5.30525371 15.86740109 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61675345 1.95135095 13.02143206 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92217506 4.18768486 13.73435979 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82770500 4.25701872 12.05764964 7.34094564 0.97882796 8.43504318 6.51054190 0.93604659 15.25945491 4.89956454 1.84076451 7.92183033 3.84646908 1.44498745 15.53616322 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.04942592 7.00632326 13.74039406 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62968643 9.53365745 13.90184357 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70640800 8.85156957 12.16856869 7.51064989 6.08996838 8.43386359 6.56334267 5.56325504 15.48083828 5.01576877 6.66898182 7.83503921 3.88050755 6.04693171 15.89856881 5.52569361 3.24836301 16.38095528 5.30324229 2.68506716 13.74871768 8.09634267 7.61609854 16.37929426 1.17783747 3.55773786 15.74814179 1.57224369 6.33096383 14.58794052 7.21183467 4.32721270 17.78852685 4.89025822 5.77492262 18.01922975 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 5.98314559 2.26106246 13.18024432 0.79378010 0.17159017 14.49092392 7.49900085 8.37768964 16.28968104 1.42577809 2.60935515 15.76930752 1.06841577 6.00540122 15.35926666 7.97340687 4.91648954 17.97388712 5.28717975 5.51082193 19.00367445 3.59926416 6.69189997 16.60882860 -------------------------------------------------------------------------------------------------------- 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 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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) : 0.4229297E+04 (-0.2385164E+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 = 46100.34653220 -Hartree energ DENC = -76222.30937681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.19301076 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02141352 eigenvalues EBANDS = -1921.01478970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.29670637 eV energy without entropy = 4229.27529285 energy(sigma->0) = 4229.28956853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4652449E+04 (-0.4552186E+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 = 46100.34653220 -Hartree energ DENC = -76222.30937681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.19301076 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01668262 eigenvalues EBANDS = -6573.45868707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.15192191 eV energy without entropy = -423.16860452 energy(sigma->0) = -423.15748278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5180512E+03 (-0.5157708E+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 = 46100.34653220 -Hartree energ DENC = -76222.30937681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.19301076 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162716 eigenvalues EBANDS = -7091.50485789 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.20314819 eV energy without entropy = -941.21477534 energy(sigma->0) = -941.20702391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1254687E+02 (-0.1249935E+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 = 46100.34653220 -Hartree energ DENC = -76222.30937681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.19301076 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -7104.05169196 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.75001355 eV energy without entropy = -953.76160941 energy(sigma->0) = -953.75387884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4154365E+00 (-0.4148915E+00) number of electron 560.0000368 magnetization augmentation part 51.8295253 magnetization Broyden mixing: rms(total) = 0.81002E+01 rms(broyden)= 0.80946E+01 rms(prec ) = 0.84125E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -76222.30937681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.19301076 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -7104.46712846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.16545005 eV energy without entropy = -954.17704591 energy(sigma->0) = -954.16931534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1077042E+03 (-0.4703234E+02) number of electron 560.0000308 magnetization augmentation part 42.1606308 magnetization Broyden mixing: rms(total) = 0.37528E+01 rms(broyden)= 0.37505E+01 rms(prec ) = 0.37857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1309 1.1309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -77534.61087096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.87872279 PAW double counting = 45774.59667931 -45377.84907081 entropy T*S EENTRO = 0.01159721 eigenvalues EBANDS = -5744.55196084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46120012 eV energy without entropy = -846.47279733 energy(sigma->0) = -846.46506585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4664205E+00 (-0.1431130E+01) number of electron 560.0000307 magnetization augmentation part 41.5066550 magnetization Broyden mixing: rms(total) = 0.14595E+01 rms(broyden)= 0.14593E+01 rms(prec ) = 0.14879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.2748 1.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -77745.99370661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.69663887 PAW double counting = 65191.88171625 -64794.72177303 entropy T*S EENTRO = 0.01195577 eigenvalues EBANDS = -5543.93331402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99477958 eV energy without entropy = -846.00673535 energy(sigma->0) = -845.99876484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3495221E+00 (-0.9284698E-01) number of electron 560.0000309 magnetization augmentation part 41.7074441 magnetization Broyden mixing: rms(total) = 0.59686E+00 rms(broyden)= 0.59685E+00 rms(prec ) = 0.61477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5601 1.0853 1.0853 2.5097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -77851.18000195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.69262548 PAW double counting = 75130.10297266 -74732.99436882 entropy T*S EENTRO = 0.01172413 eigenvalues EBANDS = -5442.34191213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64525745 eV energy without entropy = -845.65698158 energy(sigma->0) = -845.64916549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6588503E-01 (-0.4209396E-01) number of electron 560.0000308 magnetization augmentation part 41.6377317 magnetization Broyden mixing: rms(total) = 0.88412E-01 rms(broyden)= 0.88370E-01 rms(prec ) = 0.10107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 2.5136 1.0336 1.0336 1.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -77985.27256142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.56687148 PAW double counting = 82971.10119046 -82574.52634002 entropy T*S EENTRO = 0.01166157 eigenvalues EBANDS = -5313.52389768 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57937242 eV energy without entropy = -845.59103399 energy(sigma->0) = -845.58325961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.4832701E-02 (-0.6487542E-02) number of electron 560.0000308 magnetization augmentation part 41.5979710 magnetization Broyden mixing: rms(total) = 0.56977E-01 rms(broyden)= 0.56947E-01 rms(prec ) = 0.68031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 2.5570 1.7090 1.0253 1.0253 0.7193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78011.87074623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.08752100 PAW double counting = 82477.70353198 -82081.09278411 entropy T*S EENTRO = 0.01182064 eigenvalues EBANDS = -5287.47758619 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57453972 eV energy without entropy = -845.58636036 energy(sigma->0) = -845.57847994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6629971E-02 (-0.7348565E-03) number of electron 560.0000308 magnetization augmentation part 41.6086153 magnetization Broyden mixing: rms(total) = 0.30646E-01 rms(broyden)= 0.30642E-01 rms(prec ) = 0.42647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 2.5023 2.2855 1.0164 1.0164 1.0297 1.0297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78028.19706214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24909544 PAW double counting = 82253.74906837 -81857.04929713 entropy T*S EENTRO = 0.01182465 eigenvalues EBANDS = -5271.39524214 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56790975 eV energy without entropy = -845.57973440 energy(sigma->0) = -845.57185130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.5620479E-02 (-0.6784575E-03) number of electron 560.0000308 magnetization augmentation part 41.6093473 magnetization Broyden mixing: rms(total) = 0.12451E-01 rms(broyden)= 0.12438E-01 rms(prec ) = 0.24000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 3.0161 2.5120 1.1580 1.1580 0.9180 0.9443 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78049.64119157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.39515545 PAW double counting = 81947.52268175 -81550.75513029 entropy T*S EENTRO = 0.01181596 eigenvalues EBANDS = -5250.15932376 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56228927 eV energy without entropy = -845.57410523 energy(sigma->0) = -845.56622793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.3908719E-03 (-0.4784533E-03) number of electron 560.0000309 magnetization augmentation part 41.6143543 magnetization Broyden mixing: rms(total) = 0.14585E-01 rms(broyden)= 0.14578E-01 rms(prec ) = 0.19602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 3.1079 2.5337 1.1433 1.1433 1.2479 1.1301 0.8856 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78068.52828853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.49437083 PAW double counting = 81849.59747958 -81452.77929819 entropy T*S EENTRO = 0.01195962 eigenvalues EBANDS = -5231.42182490 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56189840 eV energy without entropy = -845.57385803 energy(sigma->0) = -845.56588494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3352642E-02 (-0.3406808E-03) number of electron 560.0000309 magnetization augmentation part 41.6121382 magnetization Broyden mixing: rms(total) = 0.95886E-02 rms(broyden)= 0.95778E-02 rms(prec ) = 0.13103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5145 3.3315 2.5276 1.7700 1.0217 1.0217 0.8788 1.0591 1.0100 1.0100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78078.74167749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.52756640 PAW double counting = 81921.18848781 -81524.37819845 entropy T*S EENTRO = 0.01204564 eigenvalues EBANDS = -5221.23717814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56525104 eV energy without entropy = -845.57729668 energy(sigma->0) = -845.56926626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3565305E-02 (-0.7294609E-04) number of electron 560.0000309 magnetization augmentation part 41.6109960 magnetization Broyden mixing: rms(total) = 0.39900E-02 rms(broyden)= 0.39858E-02 rms(prec ) = 0.66988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7597 5.2109 2.8159 2.4719 1.0597 1.0597 1.1024 1.1024 0.8832 0.9456 0.9456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78087.30436237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55491791 PAW double counting = 81974.73061691 -81577.92259405 entropy T*S EENTRO = 0.01208350 eigenvalues EBANDS = -5212.70318144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56881635 eV energy without entropy = -845.58089985 energy(sigma->0) = -845.57284418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3877293E-02 (-0.7760164E-04) number of electron 560.0000309 magnetization augmentation part 41.6093728 magnetization Broyden mixing: rms(total) = 0.38314E-02 rms(broyden)= 0.38284E-02 rms(prec ) = 0.44623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7806 5.8952 2.8135 2.4932 1.0617 1.0617 1.3259 1.0379 1.0379 1.0625 0.8983 0.8983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78095.65875858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.57239011 PAW double counting = 82021.84907618 -81625.04708540 entropy T*S EENTRO = 0.01217024 eigenvalues EBANDS = -5204.36418939 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57269364 eV energy without entropy = -845.58486388 energy(sigma->0) = -845.57675039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1356476E-02 (-0.2941628E-04) number of electron 560.0000309 magnetization augmentation part 41.6093230 magnetization Broyden mixing: rms(total) = 0.26229E-02 rms(broyden)= 0.26208E-02 rms(prec ) = 0.30496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6998 6.0757 2.8031 2.4822 1.5724 1.0707 1.0707 1.0385 1.0385 0.9785 0.9785 0.8694 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78096.77913258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56914423 PAW double counting = 82005.39446718 -81608.59216912 entropy T*S EENTRO = 0.01219853 eigenvalues EBANDS = -5203.24226155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57405012 eV energy without entropy = -845.58624864 energy(sigma->0) = -845.57811629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2301 total energy-change (2. order) :-0.6087196E-03 (-0.2400396E-05) number of electron 560.0000309 magnetization augmentation part 41.6095405 magnetization Broyden mixing: rms(total) = 0.17857E-02 rms(broyden)= 0.17855E-02 rms(prec ) = 0.21470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8244 6.9274 2.9329 2.5590 2.2976 0.9680 0.9680 1.0965 1.0965 1.0569 1.0569 0.9606 0.8987 0.8987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78097.09331455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56516482 PAW double counting = 81994.21282061 -81597.40988725 entropy T*S EENTRO = 0.01220598 eigenvalues EBANDS = -5202.92535164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57465884 eV energy without entropy = -845.58686482 energy(sigma->0) = -845.57872750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.7762802E-03 (-0.5126125E-05) number of electron 560.0000309 magnetization augmentation part 41.6099891 magnetization Broyden mixing: rms(total) = 0.76910E-03 rms(broyden)= 0.76826E-03 rms(prec ) = 0.94134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8515 7.5176 3.4476 2.6180 2.4420 1.0189 1.0189 1.2474 1.0857 1.0857 1.0104 0.9215 0.9215 0.7931 0.7931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78097.53577970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55944371 PAW double counting = 81987.90783724 -81591.10468507 entropy T*S EENTRO = 0.01221649 eigenvalues EBANDS = -5202.47817098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57543512 eV energy without entropy = -845.58765161 energy(sigma->0) = -845.57950728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2373 total energy-change (2. order) :-0.1808075E-03 (-0.2713223E-05) number of electron 560.0000309 magnetization augmentation part 41.6099787 magnetization Broyden mixing: rms(total) = 0.61134E-03 rms(broyden)= 0.61049E-03 rms(prec ) = 0.69767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8467 7.8513 3.6915 2.7158 2.4238 1.4222 0.9670 0.9670 1.0886 1.0886 1.0164 1.0164 0.9086 0.9086 0.8176 0.8176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78097.65242866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55960959 PAW double counting = 81988.34713675 -81591.54448480 entropy T*S EENTRO = 0.01221552 eigenvalues EBANDS = -5202.36136750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57561592 eV energy without entropy = -845.58783144 energy(sigma->0) = -845.57968776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.6117816E-04 (-0.5565356E-06) number of electron 560.0000309 magnetization augmentation part 41.6099333 magnetization Broyden mixing: rms(total) = 0.46224E-03 rms(broyden)= 0.46216E-03 rms(prec ) = 0.51747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8592 7.8817 3.9607 2.7813 2.4363 1.8938 0.9980 0.9980 1.1845 1.1845 1.0422 1.0422 0.9395 0.9395 0.8461 0.8093 0.8093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78097.65507945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56060723 PAW double counting = 81989.40236078 -81592.59937932 entropy T*S EENTRO = 0.01221290 eigenvalues EBANDS = -5202.36010243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57567710 eV energy without entropy = -845.58789001 energy(sigma->0) = -845.57974807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3566108E-04 (-0.3038789E-06) number of electron 560.0000309 magnetization augmentation part 41.6099191 magnetization Broyden mixing: rms(total) = 0.25536E-03 rms(broyden)= 0.25525E-03 rms(prec ) = 0.28998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8646 8.0362 4.3356 2.8398 2.4623 2.0526 1.0161 1.0161 1.0860 1.0860 1.1288 1.1288 1.0720 0.9228 0.9228 0.9481 0.8219 0.8219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78097.63126095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56129656 PAW double counting = 81990.44475388 -81593.64137411 entropy T*S EENTRO = 0.01221499 eigenvalues EBANDS = -5202.38504632 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57571276 eV energy without entropy = -845.58792776 energy(sigma->0) = -845.57978443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1202641E-04 (-0.1308786E-06) number of electron 560.0000309 magnetization augmentation part 41.6098741 magnetization Broyden mixing: rms(total) = 0.16232E-03 rms(broyden)= 0.16225E-03 rms(prec ) = 0.18413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8734 8.0177 4.6303 2.8671 2.4720 1.9483 1.9483 1.0160 1.0160 1.1778 1.1778 1.0951 1.0951 0.9884 0.9884 0.8811 0.8421 0.7794 0.7794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78097.63569778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56196734 PAW double counting = 81990.92863050 -81594.12526821 entropy T*S EENTRO = 0.01221800 eigenvalues EBANDS = -5202.38127782 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57572479 eV energy without entropy = -845.58794279 energy(sigma->0) = -845.57979746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5033828E-05 (-0.7298821E-07) number of electron 560.0000309 magnetization augmentation part 41.6098741 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.34653220 -Hartree energ DENC = -78097.63810730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56216908 PAW double counting = 81990.92820045 -81594.12493570 entropy T*S EENTRO = 0.01221925 eigenvalues EBANDS = -5202.37897879 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57572982 eV energy without entropy = -845.58794907 energy(sigma->0) = -845.57980291 -------------------------------------------------------------------------------------------------------- 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 -90.1940 2 -90.2400 3 -90.0686 4 -90.0029 5 -89.9538 6 -90.2180 7 -90.2556 8 -90.1023 9 -90.1913 10 -89.8459 11 -89.9798 12 -90.2621 13 -90.2064 14 -90.0394 15 -90.3296 16 -90.2189 17 -90.9085 18 -90.0176 19 -90.2259 20 -90.1877 21 -90.2272 22 -90.1301 23 -90.1226 24 -90.4903 25 -89.9991 26 -90.3956 27 -90.1846 28 -91.0465 29 -90.5851 30 -90.2785 31 -90.4729 32 -75.5159 33 -76.1585 34 -76.1199 35 -75.8964 36 -76.5312 37 -75.9936 38 -76.1166 39 -75.7091 40 -76.0852 41 -76.1118 42 -76.0918 43 -75.6447 44 -76.1057 45 -76.1618 46 -76.1118 47 -76.4167 48 -75.5436 49 -75.9023 50 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1.05408 8.74028 3.43899 0.002483 0.007485 0.059859 0.80825 8.54511 10.86511 0.269766 -0.110651 -0.005103 3.45220 8.50379 5.35799 -0.013449 -0.030164 0.004977 3.31730 8.19265 12.62419 -0.054235 0.093354 -0.039533 6.03615 1.69686 9.06506 0.029475 -0.045709 -0.102291 8.42030 0.97298 7.22532 0.068422 -0.017584 -0.003500 7.91982 1.18579 14.44456 0.004092 0.103233 0.096127 5.76205 3.60490 3.48479 0.046912 -0.014522 0.093967 5.79472 4.14746 10.80471 -0.228502 0.818513 -0.151137 8.20043 3.39586 5.38124 0.029524 0.034115 0.008496 8.11591 3.44549 12.56091 -0.094909 -0.018768 0.041439 6.10805 6.62384 9.02796 -0.066483 -0.060676 0.202957 8.48264 5.90085 7.15209 0.044277 0.031275 0.107423 7.95880 6.40746 15.28578 -0.128862 -0.211949 0.081037 5.83325 8.48218 3.46283 0.040684 0.003554 0.098592 5.69748 9.02149 10.85720 0.349254 -0.657093 0.677722 8.29882 8.29484 5.30974 0.007256 0.006873 -0.004558 8.14443 8.34356 12.77044 -0.023443 0.048036 0.018158 9.40079 3.78488 15.24060 -0.147054 -0.013333 0.025321 5.30751 2.09813 15.28469 0.047645 0.081355 0.041168 5.95093 4.79174 16.81086 -0.842786 0.831494 1.992396 0.64439 0.17696 2.42622 -0.012134 -0.005173 -0.015064 0.74100 0.30869 10.27768 -0.127245 0.036227 -0.132444 2.88448 2.37469 6.29324 -0.001445 0.032606 -0.010519 2.98558 1.83337 12.95030 0.001638 0.021465 -0.022583 1.45151 2.64674 2.52576 0.005978 0.028746 -0.023270 1.46876 2.72366 9.72716 -0.021194 -0.156178 -0.126535 4.02164 4.79926 6.28100 0.019042 -0.096897 -0.048993 3.45463 4.29605 13.95017 0.038969 0.488405 0.421370 4.47974 3.03892 4.31776 0.043607 -0.019235 -0.037049 4.31661 3.68215 11.26569 -0.478371 -0.663241 1.333342 2.11706 4.27240 4.55941 -0.054821 0.020999 -0.027103 1.87604 3.95676 12.05023 0.025501 0.026025 0.003953 2.55190 0.71329 8.35220 0.046800 -0.003199 -0.060323 1.47189 0.72786 14.92272 0.018508 0.003158 0.001395 0.08341 1.43866 7.87971 -0.048139 0.021819 -0.075851 8.73145 2.25195 15.40855 -0.001870 0.030605 -0.020534 0.44175 5.09899 2.57529 -0.009930 0.000287 -0.008876 0.63773 5.16482 10.10864 -0.219413 0.138796 -0.411436 2.95125 7.26048 6.28911 -0.016649 0.070120 -0.051910 3.65394 6.70301 13.13308 0.018435 -0.220501 0.273418 1.56248 7.45987 2.50371 0.004375 -0.016001 -0.019197 1.35048 7.61258 9.66019 -0.029933 0.085785 -0.006568 4.05657 9.69745 6.29069 0.020678 -0.051450 -0.024515 3.62988 9.19107 13.86909 0.010068 -0.012460 -0.002655 4.59099 7.91576 4.35308 0.038903 0.002454 -0.019130 4.23281 8.50859 11.33557 0.397675 0.230093 -0.456369 2.22236 9.13945 4.50719 -0.041487 0.021915 -0.021303 1.76945 8.45152 12.17608 0.029685 -0.010604 0.010761 2.64685 5.65476 8.40204 0.065680 0.023219 -0.103345 0.22681 6.28753 7.66557 -0.027984 0.055371 -0.104412 9.08713 5.30525 15.86740 0.020103 0.017407 0.049809 5.38392 9.65427 2.45359 0.010978 -0.012660 -0.025370 5.55520 0.81078 10.34841 0.094052 -0.032389 0.185096 7.91224 1.92803 6.01403 -0.026706 0.045239 -0.005918 7.61675 1.95135 13.02143 0.021343 -0.003849 -0.027709 6.28554 2.33641 2.54176 -0.010456 0.012085 -0.022906 6.36658 3.19261 9.61539 0.069558 -0.078813 0.128036 8.51294 4.36385 6.64820 -0.006173 -0.111292 -0.080326 8.92218 4.18768 13.73436 0.022126 0.027858 -0.040400 9.44878 3.23774 4.36018 0.078864 -0.025239 -0.044399 9.16950 3.21020 11.41731 1.188998 -0.301423 -1.856301 6.92645 3.97821 4.56292 -0.071274 0.018593 -0.033563 6.82770 4.25702 12.05765 -0.013655 0.012273 -0.042229 7.34095 0.97883 8.43504 -0.066540 0.022267 0.028042 6.51054 0.93605 15.25945 0.012191 -0.046924 -0.015908 4.89956 1.84076 7.92183 0.037733 0.006941 0.029973 3.84647 1.44499 15.53616 -0.194466 -0.166488 -0.061689 5.34721 4.79373 2.48188 -0.006524 0.009501 -0.048720 5.67529 5.67096 10.26805 -0.171978 0.067660 -0.369407 7.99725 6.80777 5.89551 -0.032959 0.055396 -0.041729 8.04943 7.00632 13.74039 0.017498 0.019091 -0.081836 6.32564 7.19929 2.52386 0.005332 0.001804 -0.022851 6.26555 8.12359 9.63228 -0.000052 0.087408 -0.113854 8.61515 9.23336 6.60173 0.012162 -0.052628 -0.029565 8.62969 9.53366 13.90184 0.005990 -0.017042 -0.021486 9.54610 8.16156 4.28925 0.082761 -0.021697 -0.031130 9.07397 8.10290 11.39116 -0.790942 0.226214 1.753055 7.02883 8.89158 4.49465 -0.083365 0.048988 -0.050749 6.70641 8.85157 12.16857 -0.016223 -0.000904 -0.031787 7.51065 6.08997 8.43386 0.001961 -0.016456 -0.056113 6.56334 5.56326 15.48084 -0.548571 0.204307 0.109350 5.01577 6.66898 7.83504 -0.026065 0.015487 -0.095937 3.88051 6.04693 15.89857 -0.466629 0.139392 -0.968135 5.52569 3.24836 16.38096 -0.424659 0.956662 0.217796 5.30324 2.68507 13.74872 -0.006414 0.015431 -0.137778 8.09634 7.61610 16.37929 0.039612 0.089730 0.068346 1.17784 3.55774 15.74814 0.099127 -0.010219 0.004165 1.57224 6.33096 14.58794 -0.065094 -0.031866 -0.066151 7.21183 4.32721 17.78853 0.496685 0.350177 0.401138 4.89026 5.77492 18.01923 3.169521 -2.680852 1.550754 0.95210 1.12076 2.52247 0.001863 -0.017782 -0.004956 1.89314 2.93082 1.70904 0.006927 -0.016097 0.009384 0.88183 5.99330 2.57623 0.008004 0.004002 0.000979 1.99364 7.70856 1.66965 -0.000598 -0.010655 0.024747 5.71907 0.84666 2.54068 0.004428 -0.013575 -0.019906 6.66177 2.60193 1.68657 0.003722 -0.011944 0.012949 5.72170 5.71592 2.54705 0.014153 0.014663 0.000695 6.71525 7.45201 1.67072 0.008235 -0.015580 0.020058 5.98315 2.26106 13.18024 0.007449 -0.006541 -0.013048 0.79378 0.17159 14.49092 -0.006729 -0.002972 -0.002634 7.49900 8.37769 16.28968 0.002463 0.004317 0.014862 1.42578 2.60936 15.76931 0.012983 -0.008695 -0.000659 1.06842 6.00540 15.35927 -0.048407 0.026672 0.014579 7.97341 4.91649 17.97389 -0.541512 -0.120437 -0.172332 5.28718 5.51082 19.00367 -1.197619 0.843565 -3.428078 3.59926 6.69190 16.60883 0.284815 -0.958848 -1.036720 ----------------------------------------------------------------------------------- total drift: 0.002033 -0.012792 0.056609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.5757298243 eV energy without entropy= -845.5879490710 energy(sigma->0) = -845.57980291 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.502 2.117 4 0.627 0.982 0.503 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.473 2.007 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.956 0.473 2.051 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.975 0.508 2.102 14 0.627 0.998 0.527 2.152 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.035 0.560 2.232 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.937 0.462 2.017 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.893 0.434 1.927 29 0.622 0.951 0.469 2.041 30 0.628 0.983 0.503 2.114 31 0.606 0.859 0.391 1.855 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.235 2.980 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.235 2.993 0.006 4.234 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.008 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.239 2.986 0.006 4.232 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.241 2.951 0.006 4.199 63 1.239 2.971 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 3.000 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.953 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.008 4.224 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.968 0.004 4.201 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.237 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.239 2.967 0.006 4.212 93 1.231 3.007 0.005 4.242 94 1.237 2.942 0.008 4.187 95 1.229 2.993 0.005 4.227 96 1.247 2.981 0.011 4.238 97 1.243 2.957 0.011 4.211 98 1.247 2.957 0.011 4.214 99 1.244 2.962 0.010 4.217 100 1.244 2.948 0.010 4.202 101 1.268 2.792 0.007 4.067 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.129 0.003 0.000 0.132 117 0.141 0.005 0.000 0.147 -------------------------------------------------- tot 108.10 239.00 16.01 363.11 total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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): 1061.776 User time (sec): 869.774 System time (sec): 192.002 Elapsed time (sec): 1061.787 Maximum memory used (kb): 943564. Average memory used (kb): N/A Minor page faults: 287914 Major page faults: 0 Voluntary context switches: 22513