./iterations/neb0_image08_iter57_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 15:19:08 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 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.64 35 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.350 0.537- 39 1.63 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 0.315 0.597 0.614- 39 1.62 94 1.63 51 1.63 99 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.124 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 0.813 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.609 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.304 0.189 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 0.353 0.442 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.59 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.150 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.372 0.689 0.560- 14 1.61 10 1.63 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 0.591- 3 1.63 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 14 1.63 12 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.926 0.543 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 0.781 0.201 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.917 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.106 0.653- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.150 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 0.823 0.719 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.881 0.979 0.595- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.70 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.520- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.667 0.581 0.665- 24 1.63 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.672- 117 0.99 10 1.63 95 0.554 0.345 0.699- 30 1.61 31 1.64 96 0.542 0.277 0.586- 110 0.98 30 1.65 97 0.834 0.784 0.700- 112 0.97 24 1.64 98 0.120 0.367 0.672- 113 0.98 29 1.62 99 0.157 0.649 0.623- 114 0.98 10 1.64 100 0.737 0.452 0.764- 115 0.97 31 1.66 101 0.503 0.578 0.765- 116 0.98 31 1.67 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.612 0.231 0.563- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.771 0.861 0.696- 97 0.97 113 0.147 0.270 0.673- 98 0.98 114 0.109 0.618 0.657- 99 0.98 115 0.811 0.519 0.767- 100 0.97 116 0.538 0.572 0.804- 101 0.98 117 0.370 0.666 0.706- 94 0.99 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 0.303076740 0.089965980 0.609579040 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341331360 0.349981510 0.536961810 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.315401220 0.597213030 0.613530910 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339555400 0.841881900 0.538690190 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810262150 0.123822580 0.617466660 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832629330 0.353834170 0.536155890 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813282230 0.658613170 0.653787240 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834577720 0.855678090 0.545612030 0.963502040 0.389195120 0.650770980 0.540787070 0.223174040 0.652962100 0.608898750 0.494869130 0.720712510 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304200720 0.188710810 0.552762390 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.352975120 0.441934540 0.594798340 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192504740 0.406351080 0.514273050 0.261885800 0.073200270 0.356510000 0.150206900 0.073997860 0.637100720 0.008559350 0.147641230 0.336342060 0.896557650 0.231669130 0.658284900 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.371938710 0.688598760 0.560118840 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373375800 0.945033020 0.591482930 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181057850 0.867827400 0.519925720 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.926062410 0.542602330 0.678385990 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.780948140 0.201229190 0.556340370 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916564560 0.429926670 0.586117800 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700766420 0.437397530 0.514661270 0.753356380 0.100451130 0.360046030 0.665584670 0.105524230 0.653077130 0.502812360 0.188906410 0.338139770 0.392928230 0.150226080 0.663174070 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823327580 0.719068740 0.587433680 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.881124380 0.978903230 0.594572970 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687807910 0.908211740 0.519507840 0.770772090 0.624976230 0.359995680 0.666783040 0.581192900 0.664772480 0.514737690 0.684396840 0.334435130 0.402247370 0.614859800 0.672382360 0.554290180 0.344824760 0.698871240 0.541794880 0.277147200 0.586153460 0.834363780 0.784251640 0.699729540 0.120404130 0.367399490 0.672235870 0.157279870 0.649128350 0.622873990 0.737496290 0.452000050 0.763734040 0.503251230 0.578380630 0.765078690 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 0.612111950 0.231031930 0.562847800 0.081004120 0.016631000 0.618637800 0.770549500 0.860562950 0.696188880 0.146808220 0.270375060 0.673476840 0.108738390 0.617521090 0.656900590 0.811059380 0.518883780 0.767355930 0.537690640 0.572055780 0.804249670 0.369571790 0.666433540 0.706047440 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 0.30307674 0.08996598 0.60957904 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34133136 0.34998151 0.53696181 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31540122 0.59721303 0.61353091 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33955540 0.84188190 0.53869019 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81026215 0.12382258 0.61746666 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83262933 0.35383417 0.53615589 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81328223 0.65861317 0.65378724 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83457772 0.85567809 0.54561203 0.96350204 0.38919512 0.65077098 0.54078707 0.22317404 0.65296210 0.60889875 0.49486913 0.72071251 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30420072 0.18871081 0.55276239 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35297512 0.44193454 0.59479834 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19250474 0.40635108 0.51427305 0.26188580 0.07320027 0.35651000 0.15020690 0.07399786 0.63710072 0.00855935 0.14764123 0.33634206 0.89655765 0.23166913 0.65828490 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37193871 0.68859876 0.56011884 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37337580 0.94503302 0.59148293 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18105785 0.86782740 0.51992572 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92606241 0.54260233 0.67838599 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78094814 0.20122919 0.55634037 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91656456 0.42992667 0.58611780 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70076642 0.43739753 0.51466127 0.75335638 0.10045113 0.36004603 0.66558467 0.10552423 0.65307713 0.50281236 0.18890641 0.33813977 0.39292823 0.15022608 0.66317407 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82332758 0.71906874 0.58743368 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88112438 0.97890323 0.59457297 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68780791 0.90821174 0.51950784 0.77077209 0.62497623 0.35999568 0.66678304 0.58119290 0.66477248 0.51473769 0.68439684 0.33443513 0.40224737 0.61485980 0.67238236 0.55429018 0.34482476 0.69887124 0.54179488 0.27714720 0.58615346 0.83436378 0.78425164 0.69972954 0.12040413 0.36739949 0.67223587 0.15727987 0.64912835 0.62287399 0.73749629 0.45200005 0.76373404 0.50325123 0.57838063 0.76507869 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 0.61211195 0.23103193 0.56284780 0.08100412 0.01663100 0.61863780 0.77054950 0.86056295 0.69618888 0.14680822 0.27037506 0.67347684 0.10873839 0.61752109 0.65690059 0.81105938 0.51888378 0.76735593 0.53769064 0.57205578 0.80424967 0.36957179 0.66643354 0.70604744 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95327674 0.87665730 14.28102268 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32604200 3.41033183 12.57976946 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.07337042 5.81943487 14.37360583 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30873648 8.20356664 12.62026139 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89545367 1.20656684 14.46581132 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11340663 3.44787338 12.56088862 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92488230 6.41773748 15.31671825 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13239237 8.33800113 12.78242404 9.38867220 3.79244179 15.24605427 5.26960226 2.17467926 15.29738713 5.93330427 4.82216316 16.88462206 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96422916 1.83885852 12.94994039 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.43950252 4.30635158 13.93474517 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87582779 3.95961496 12.04822445 2.55189904 0.71328685 8.35220220 1.46366410 0.72105883 14.92579180 0.08340505 1.43866339 7.87971415 8.73634464 2.25745814 15.42208799 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.62428981 6.70992667 13.12228495 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63829328 9.20870416 13.85707281 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76428563 8.45638789 12.18065339 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.02384846 5.28729074 15.89300989 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.60980858 1.96084162 13.03376416 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93129837 4.18934305 13.73138026 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82849224 4.26214150 12.05731954 7.34094564 0.97882796 8.43504318 6.48567001 1.02826186 15.30008202 4.89956454 1.84076451 7.92183033 3.82881841 1.46385100 15.53662990 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02276740 7.00683590 13.76220828 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.58595792 9.53874632 13.92946528 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70222037 8.84990582 12.17086343 7.51064989 6.08996838 8.43386359 6.49734731 5.66332960 15.57407693 5.01576877 6.66898182 7.83503921 3.91962709 5.99139065 15.75235877 5.40118089 3.36008281 16.37293177 5.27942269 2.70061100 13.73221569 8.13030767 7.64199894 16.39303975 1.17325637 3.58005820 15.74892685 1.53258538 6.32531436 14.59249252 7.18639985 4.40443313 17.89251669 4.90384103 5.63592594 17.92401872 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 5.96461472 2.25124906 13.18621815 0.78933007 0.16205779 14.49324841 7.50848090 8.38560076 16.31009030 1.43054627 2.63462110 15.77799989 1.05958167 6.01732311 15.38965681 7.90322214 5.05616960 17.97736917 5.23942966 5.57429458 18.84170391 3.60122578 6.49394167 16.54105349 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236774E+04 (-0.2386291E+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 = 46101.31041630 -Hartree energ DENC = -76207.69632807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95763862 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00871708 eigenvalues EBANDS = -1929.84843747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.77448871 eV energy without entropy = 4236.78320579 energy(sigma->0) = 4236.77739440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4664964E+04 (-0.4565725E+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 = 46101.31041630 -Hartree energ DENC = -76207.69632807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95763862 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01136839 eigenvalues EBANDS = -6594.83249279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.18948115 eV energy without entropy = -428.20084953 energy(sigma->0) = -428.19327061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146806E+03 (-0.5124972E+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 = 46101.31041630 -Hartree energ DENC = -76207.69632807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95763862 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17768130 eigenvalues EBANDS = -7109.67936555 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.87004099 eV energy without entropy = -943.04772229 energy(sigma->0) = -942.92926809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225890E+02 (-0.1221338E+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 = 46101.31041630 -Hartree energ DENC = -76207.69632807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95763862 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18307359 eigenvalues EBANDS = -7121.94366277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12894592 eV energy without entropy = -955.31201951 energy(sigma->0) = -955.18997045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4027126E+00 (-0.4021620E+00) number of electron 560.0000520 magnetization augmentation part 51.8827115 magnetization Broyden mixing: rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01 rms(prec ) = 0.84398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -76207.69632807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95763862 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18245118 eigenvalues EBANDS = -7122.34575301 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.53165857 eV energy without entropy = -955.71410975 energy(sigma->0) = -955.59247563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1079456E+03 (-0.4711868E+02) number of electron 560.0000436 magnetization augmentation part 42.2456856 magnetization Broyden mixing: rms(total) = 0.37642E+01 rms(broyden)= 0.37618E+01 rms(prec ) = 0.37980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 1.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -77535.90676997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.78976828 PAW double counting = 45906.02795468 -45509.39784764 entropy T*S EENTRO = 0.07101745 eigenvalues EBANDS = -5746.19772807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58601799 eV energy without entropy = -847.65703543 energy(sigma->0) = -847.60969047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6332147E+00 (-0.1479772E+01) number of electron 560.0000435 magnetization augmentation part 41.5620424 magnetization Broyden mixing: rms(total) = 0.14831E+01 rms(broyden)= 0.14828E+01 rms(prec ) = 0.15129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 1.2615 1.3144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -77753.67176222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93604503 PAW double counting = 65503.73942556 -65106.79177960 entropy T*S EENTRO = 0.10785001 eigenvalues EBANDS = -5539.30016938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95280331 eV energy without entropy = -847.06065332 energy(sigma->0) = -846.98875332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.2992227E+00 (-0.2019053E+00) number of electron 560.0000440 magnetization augmentation part 41.7797152 magnetization Broyden mixing: rms(total) = 0.60683E+00 rms(broyden)= 0.60673E+00 rms(prec ) = 0.62677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 1.0701 1.0701 2.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -77866.67363184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.01920846 PAW double counting = 75990.92050657 -75593.99576142 entropy T*S EENTRO = 0.03066580 eigenvalues EBANDS = -5429.98215549 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65358064 eV energy without entropy = -846.68424643 energy(sigma->0) = -846.66380257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8037597E-01 (-0.8371390E-01) number of electron 560.0000438 magnetization augmentation part 41.7065149 magnetization Broyden mixing: rms(total) = 0.15417E+00 rms(broyden)= 0.15395E+00 rms(prec ) = 0.16844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 2.4848 1.1267 1.1267 0.7786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -77983.94905014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.93243091 PAW double counting = 82562.51084237 -82166.12212919 entropy T*S EENTRO = 0.02811508 eigenvalues EBANDS = -5317.00100099 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57320467 eV energy without entropy = -846.60131974 energy(sigma->0) = -846.58257636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.4263496E-01 (-0.1672646E-01) number of electron 560.0000436 magnetization augmentation part 41.6701787 magnetization Broyden mixing: rms(total) = 0.13494E+00 rms(broyden)= 0.13465E+00 rms(prec ) = 0.15198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2577 2.4992 1.1916 1.1047 0.7466 0.7466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78017.54916079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13177828 PAW double counting = 83293.14658746 -82896.79809320 entropy T*S EENTRO = 0.09134425 eigenvalues EBANDS = -5284.58061299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53056971 eV energy without entropy = -846.62191395 energy(sigma->0) = -846.56101779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.2870126E-01 (-0.6728768E-02) number of electron 560.0000439 magnetization augmentation part 41.6761344 magnetization Broyden mixing: rms(total) = 0.11856E+00 rms(broyden)= 0.11796E+00 rms(prec ) = 0.13996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 2.5143 1.3592 1.0484 0.7952 0.7952 0.3520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78021.39558016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23759979 PAW double counting = 83134.68112973 -82738.28879457 entropy T*S EENTRO = 0.12326508 eigenvalues EBANDS = -5280.88707561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50186845 eV energy without entropy = -846.62513352 energy(sigma->0) = -846.54295681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3849 total energy-change (2. order) : 0.1239831E-01 (-0.1387401E-01) number of electron 560.0000438 magnetization augmentation part 41.6720304 magnetization Broyden mixing: rms(total) = 0.10073E+00 rms(broyden)= 0.10014E+00 rms(prec ) = 0.11622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 2.5463 1.3527 1.0663 0.8473 0.8473 0.3684 0.3684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78030.03966470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37077411 PAW double counting = 82992.02664201 -82595.60144066 entropy T*S EENTRO = 0.13310545 eigenvalues EBANDS = -5272.40647363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48947014 eV energy without entropy = -846.62257558 energy(sigma->0) = -846.53383862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) : 0.4709110E-02 (-0.6524244E-02) number of electron 560.0000437 magnetization augmentation part 41.6712066 magnetization Broyden mixing: rms(total) = 0.61674E-01 rms(broyden)= 0.61087E-01 rms(prec ) = 0.80623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 2.5351 1.7433 0.9823 0.9823 0.8872 0.8872 0.3181 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78038.40382494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48091236 PAW double counting = 82954.32261494 -82557.87642376 entropy T*S EENTRO = 0.13469991 eigenvalues EBANDS = -5264.17032684 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48476103 eV energy without entropy = -846.61946094 energy(sigma->0) = -846.52966100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) : 0.3780743E-02 (-0.8557994E-02) number of electron 560.0000436 magnetization augmentation part 41.6705629 magnetization Broyden mixing: rms(total) = 0.71331E-01 rms(broyden)= 0.70887E-01 rms(prec ) = 0.85345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9903 2.5595 1.6066 0.9758 0.9758 1.0406 0.7325 0.3701 0.3260 0.3260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78050.66921459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58920173 PAW double counting = 82725.37583595 -82328.88412775 entropy T*S EENTRO = 0.14071610 eigenvalues EBANDS = -5252.06097902 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48098028 eV energy without entropy = -846.62169639 energy(sigma->0) = -846.52788565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.6524287E-02 (-0.3113127E-02) number of electron 560.0000437 magnetization augmentation part 41.6684029 magnetization Broyden mixing: rms(total) = 0.35888E-01 rms(broyden)= 0.35644E-01 rms(prec ) = 0.45676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0120 2.5577 2.1926 0.9579 0.9579 0.9069 0.9069 0.5230 0.5230 0.2973 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78054.15067526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61807204 PAW double counting = 82727.27651338 -82330.77812056 entropy T*S EENTRO = 0.14194888 eigenvalues EBANDS = -5248.60978176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47445600 eV energy without entropy = -846.61640488 energy(sigma->0) = -846.52177229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.2602998E-04 (-0.2116593E-02) number of electron 560.0000437 magnetization augmentation part 41.6685525 magnetization Broyden mixing: rms(total) = 0.42405E-01 rms(broyden)= 0.42101E-01 rms(prec ) = 0.57281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0099 2.5776 2.3623 1.0000 1.0000 1.0259 1.0259 0.5563 0.5563 0.3600 0.3223 0.3223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78065.07343652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69265334 PAW double counting = 82540.14581581 -82143.60116454 entropy T*S EENTRO = 0.14414720 eigenvalues EBANDS = -5237.81003256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47442997 eV energy without entropy = -846.61857717 energy(sigma->0) = -846.52247903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.2321227E-02 (-0.7029052E-03) number of electron 560.0000438 magnetization augmentation part 41.6703743 magnetization Broyden mixing: rms(total) = 0.27149E-01 rms(broyden)= 0.27075E-01 rms(prec ) = 0.34902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0340 2.5968 2.4033 1.2026 1.2026 1.0431 1.0431 0.8646 0.5412 0.5412 0.3430 0.3133 0.3133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78073.89274915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72842375 PAW double counting = 82483.99380530 -82087.42645293 entropy T*S EENTRO = 0.14551295 eigenvalues EBANDS = -5229.04823595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47210874 eV energy without entropy = -846.61762169 energy(sigma->0) = -846.52061306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1364678E-02 (-0.7578585E-03) number of electron 560.0000437 magnetization augmentation part 41.6700734 magnetization Broyden mixing: rms(total) = 0.22332E-01 rms(broyden)= 0.22121E-01 rms(prec ) = 0.28425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0391 2.7249 2.5981 1.2465 1.2465 1.0943 1.0943 0.6611 0.6611 0.5691 0.5691 0.4316 0.3059 0.3059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78083.57882302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76359826 PAW double counting = 82474.80999103 -82078.23465029 entropy T*S EENTRO = 0.14658974 eigenvalues EBANDS = -5219.40776643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47347342 eV energy without entropy = -846.62006316 energy(sigma->0) = -846.52233667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1342674E-02 (-0.3132441E-03) number of electron 560.0000437 magnetization augmentation part 41.6702110 magnetization Broyden mixing: rms(total) = 0.11865E-01 rms(broyden)= 0.11833E-01 rms(prec ) = 0.15610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0624 3.0118 2.5972 1.3162 1.3162 1.1623 1.1623 0.8299 0.8299 0.5497 0.5497 0.5238 0.4109 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78090.53910477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79106965 PAW double counting = 82445.81053378 -82049.22508625 entropy T*S EENTRO = 0.14832190 eigenvalues EBANDS = -5212.48813770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47481609 eV energy without entropy = -846.62313800 energy(sigma->0) = -846.52425673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2960834E-02 (-0.2332232E-03) number of electron 560.0000437 magnetization augmentation part 41.6692220 magnetization Broyden mixing: rms(total) = 0.96585E-02 rms(broyden)= 0.96033E-02 rms(prec ) = 0.12312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 3.5978 2.6045 1.7451 1.1493 1.1493 1.0740 0.9955 0.9955 0.6096 0.6096 0.5574 0.5574 0.3970 0.3068 0.3068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78097.83834158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82022984 PAW double counting = 82455.36972497 -82058.78227299 entropy T*S EENTRO = 0.14907353 eigenvalues EBANDS = -5205.22377799 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47777693 eV energy without entropy = -846.62685046 energy(sigma->0) = -846.52746810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2811200E-02 (-0.7499115E-04) number of electron 560.0000437 magnetization augmentation part 41.6687792 magnetization Broyden mixing: rms(total) = 0.84770E-02 rms(broyden)= 0.84541E-02 rms(prec ) = 0.99982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 3.9206 2.6019 2.0292 1.2120 1.2120 1.0554 1.0152 1.0152 0.7673 0.7673 0.5420 0.5420 0.4872 0.4109 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78103.56175468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83576451 PAW double counting = 82478.44759799 -82081.86089022 entropy T*S EENTRO = 0.14951731 eigenvalues EBANDS = -5199.51841033 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48058813 eV energy without entropy = -846.63010543 energy(sigma->0) = -846.53042723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1530258E-02 (-0.2936739E-04) number of electron 560.0000437 magnetization augmentation part 41.6686564 magnetization Broyden mixing: rms(total) = 0.64956E-02 rms(broyden)= 0.64912E-02 rms(prec ) = 0.76889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1689 4.3451 2.6044 2.1644 1.3142 1.3142 1.0437 1.0240 1.0240 0.9023 0.9023 0.5497 0.5497 0.5597 0.5597 0.4012 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78106.00786293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84092070 PAW double counting = 82494.87639770 -82098.29169826 entropy T*S EENTRO = 0.14969633 eigenvalues EBANDS = -5197.07715921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48211838 eV energy without entropy = -846.63181471 energy(sigma->0) = -846.53201716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.1482922E-02 (-0.1755337E-04) number of electron 560.0000437 magnetization augmentation part 41.6683170 magnetization Broyden mixing: rms(total) = 0.52004E-02 rms(broyden)= 0.51896E-02 rms(prec ) = 0.66614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 5.3275 2.6273 2.3407 1.4554 1.2262 1.2262 1.1024 1.1024 0.8634 0.8634 0.7292 0.7292 0.5482 0.5482 0.5235 0.4042 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78108.13528392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84466218 PAW double counting = 82508.54241801 -82111.96071566 entropy T*S EENTRO = 0.14980559 eigenvalues EBANDS = -5194.95207480 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48360131 eV energy without entropy = -846.63340690 energy(sigma->0) = -846.53353650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.9018195E-03 (-0.1424183E-04) number of electron 560.0000437 magnetization augmentation part 41.6683503 magnetization Broyden mixing: rms(total) = 0.22902E-02 rms(broyden)= 0.22650E-02 rms(prec ) = 0.29680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 5.8596 2.7447 2.5717 1.4250 1.4250 1.1688 1.1688 1.1248 1.1248 0.7534 0.7534 0.7108 0.7108 0.5478 0.5478 0.5230 0.4041 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78109.48840113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84482325 PAW double counting = 82513.86780444 -82117.28742354 entropy T*S EENTRO = 0.14949069 eigenvalues EBANDS = -5193.59838413 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48450313 eV energy without entropy = -846.63399381 energy(sigma->0) = -846.53433335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2850 total energy-change (2. order) :-0.4311464E-03 (-0.8508517E-05) number of electron 560.0000437 magnetization augmentation part 41.6684374 magnetization Broyden mixing: rms(total) = 0.23767E-02 rms(broyden)= 0.23465E-02 rms(prec ) = 0.30040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 6.4329 2.7497 2.5042 1.5995 1.5995 1.2565 1.2565 1.1153 1.1153 0.8455 0.8455 0.7514 0.7514 0.6779 0.5478 0.5478 0.5356 0.4038 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78110.18080143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84374159 PAW double counting = 82517.06712537 -82120.48746492 entropy T*S EENTRO = 0.14946465 eigenvalues EBANDS = -5192.90458683 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48493427 eV energy without entropy = -846.63439893 energy(sigma->0) = -846.53475582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.2570046E-03 (-0.5149424E-05) number of electron 560.0000437 magnetization augmentation part 41.6684761 magnetization Broyden mixing: rms(total) = 0.86103E-03 rms(broyden)= 0.84788E-03 rms(prec ) = 0.10535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 6.8826 2.9323 2.4896 1.9494 1.2408 1.2408 1.3927 1.3927 0.9941 0.9941 0.9973 0.7530 0.7530 0.6880 0.6880 0.5483 0.5483 0.5287 0.4039 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78110.58927943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84392756 PAW double counting = 82513.32166620 -82116.74166213 entropy T*S EENTRO = 0.14957039 eigenvalues EBANDS = -5192.49700115 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48519128 eV energy without entropy = -846.63476166 energy(sigma->0) = -846.53504807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1337820E-03 (-0.1409039E-05) number of electron 560.0000437 magnetization augmentation part 41.6684537 magnetization Broyden mixing: rms(total) = 0.84588E-03 rms(broyden)= 0.84447E-03 rms(prec ) = 0.10172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 7.3485 3.2429 2.5787 2.0699 1.4285 1.4285 1.2567 1.2567 1.0171 1.0171 0.9743 0.7597 0.7597 0.7615 0.7615 0.7107 0.5481 0.5481 0.5328 0.4039 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78110.69021540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84331210 PAW double counting = 82512.45856380 -82115.87877082 entropy T*S EENTRO = 0.14948353 eigenvalues EBANDS = -5192.39528556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48532506 eV energy without entropy = -846.63480859 energy(sigma->0) = -846.53515290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.6660599E-04 (-0.6518704E-06) number of electron 560.0000437 magnetization augmentation part 41.6684668 magnetization Broyden mixing: rms(total) = 0.57620E-03 rms(broyden)= 0.57551E-03 rms(prec ) = 0.72256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 7.6091 3.4818 2.5608 2.1173 2.1173 1.3018 1.3018 1.1164 1.1164 1.0795 1.0795 0.8756 0.8756 0.7430 0.7430 0.7346 0.7346 0.5481 0.5481 0.5311 0.4039 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78110.75154226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84313530 PAW double counting = 82512.57559264 -82115.99575330 entropy T*S EENTRO = 0.14943316 eigenvalues EBANDS = -5192.33384451 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48539166 eV energy without entropy = -846.63482483 energy(sigma->0) = -846.53520272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3343526E-04 (-0.4659025E-06) number of electron 560.0000437 magnetization augmentation part 41.6684541 magnetization Broyden mixing: rms(total) = 0.30378E-03 rms(broyden)= 0.29978E-03 rms(prec ) = 0.36025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 7.8071 3.6717 2.5210 2.5210 1.8949 1.2472 1.2472 1.2839 1.2839 1.0737 0.9041 0.9041 0.9280 0.9280 0.7498 0.7498 0.7063 0.7063 0.5481 0.5481 0.5311 0.4039 0.3067 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78110.75423230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84323643 PAW double counting = 82511.88935864 -82115.30938520 entropy T*S EENTRO = 0.14940590 eigenvalues EBANDS = -5192.33139587 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48542510 eV energy without entropy = -846.63483100 energy(sigma->0) = -846.53522707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.9258561E-05 (-0.1867976E-06) number of electron 560.0000437 magnetization augmentation part 41.6684541 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46101.31041630 -Hartree energ DENC = -78110.73600277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84322857 PAW double counting = 82511.65593269 -82115.07591246 entropy T*S EENTRO = 0.14937663 eigenvalues EBANDS = -5192.34964432 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48543436 eV energy without entropy = -846.63481099 energy(sigma->0) = -846.53522657 -------------------------------------------------------------------------------------------------------- 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 -90.1008 2 -90.1147 3 -90.1451 4 -89.9200 5 -89.9596 6 -90.1071 7 -90.2505 8 -90.0469 9 -90.0663 10 -89.6369 11 -89.9197 12 -90.2290 13 -90.1045 14 -90.0242 15 -90.2246 16 -90.0756 17 -90.9611 18 -89.9236 19 -90.1936 20 -90.0753 21 -90.2559 22 -90.0140 23 -89.9988 24 -90.5131 25 -89.9247 26 -90.3347 27 -90.0865 28 -91.0963 29 -90.6208 30 -90.4111 31 -90.2196 32 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-.624E+01 -.536E+01 -.842E+00 0.293E-04 -.154E-03 0.264E-03 -.105E+02 -.994E+01 -.195E+03 0.130E+02 0.952E+01 0.202E+03 -.259E+01 0.390E+00 -.765E+01 0.281E-05 -.149E-03 0.256E-03 0.432E+02 -.683E+02 -.203E+03 -.453E+02 0.717E+02 0.209E+03 0.229E+01 -.390E+01 -.645E+01 -.722E-04 0.120E-03 0.545E-03 ----------------------------------------------------------------------------------------------- -.919E+02 -.806E+02 0.497E+02 0.533E-12 0.526E-12 -.210E-11 0.920E+02 0.806E+02 -.496E+02 -.145E-02 -.507E-02 -.408E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.040012 0.027169 0.026254 3.58959 1.21708 7.20073 -0.060984 -0.050312 0.027103 2.95328 0.87666 14.28102 0.070251 -0.073292 -0.105486 0.92656 3.88259 3.51145 -0.025023 -0.002687 0.085899 0.85831 3.73111 10.84176 -0.231302 0.302144 -0.674235 3.37277 3.62283 5.36114 0.018404 0.009601 0.076380 3.32604 3.41033 12.57977 0.012600 -0.025055 -0.003472 1.20356 6.15965 8.95365 -0.042981 -0.145443 0.103648 3.64701 6.09212 7.18926 0.034621 0.018111 0.113495 3.07337 5.81943 14.37361 -0.027964 -0.008124 0.149137 1.05408 8.74028 3.43899 0.015896 0.001132 0.095349 0.80825 8.54511 10.86511 0.192581 -0.050590 -0.050994 3.45220 8.50379 5.35799 -0.002047 -0.043739 0.097307 3.30874 8.20357 12.62026 0.140019 0.103057 -0.119650 6.03615 1.69686 9.06506 0.066019 -0.093134 -0.220952 8.42030 0.97298 7.22532 0.068620 0.001327 0.001886 7.89545 1.20657 14.46581 0.073066 0.006613 0.050757 5.76205 3.60490 3.48479 0.011307 0.020295 0.082751 5.79472 4.14746 10.80471 -0.185759 0.884976 -0.291791 8.20043 3.39586 5.38124 0.033336 -0.002957 0.099843 8.11341 3.44787 12.56089 0.032676 0.056045 0.032019 6.10805 6.62384 9.02796 -0.055335 -0.065250 0.115718 8.48264 5.90085 7.15209 -0.011365 0.032853 0.092117 7.92488 6.41774 15.31672 -0.098934 0.051235 0.052540 5.83325 8.48218 3.46283 -0.000935 0.013847 0.089779 5.69748 9.02149 10.85720 0.348064 -0.678814 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0.167091 0.95210 1.12076 2.52247 -0.001114 -0.003932 0.005160 1.89314 2.93082 1.70904 0.006652 -0.012208 0.018541 0.88183 5.99330 2.57623 -0.000676 -0.007719 0.010575 1.99364 7.70856 1.66965 0.000916 -0.009828 0.034054 5.71907 0.84666 2.54068 0.000877 -0.013193 -0.012551 6.66177 2.60193 1.68657 0.001415 -0.006406 0.023446 5.72170 5.71592 2.54705 0.005276 -0.006448 0.007966 6.71525 7.45201 1.67072 0.007480 -0.012695 0.030376 5.96461 2.25125 13.18622 -0.019875 0.042879 0.021727 0.78933 0.16206 14.49325 -0.048290 -0.009479 -0.006605 7.50848 8.38560 16.31009 0.053054 0.013117 0.041960 1.43055 2.63462 15.77800 -0.000043 0.025246 0.003010 1.05958 6.01732 15.38966 -0.008274 0.016123 -0.040496 7.90322 5.05617 17.97737 0.020093 -0.078396 -0.021872 5.23943 5.57429 18.84170 -0.070343 -0.028222 -0.286821 3.60123 6.49394 16.54105 0.260469 -0.453039 -0.739647 ----------------------------------------------------------------------------------- total drift: 0.040172 -0.016947 0.074499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4854343585 eV energy without entropy= -846.6348109932 energy(sigma->0) = -846.53522657 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.624 0.997 0.531 2.152 6 0.619 0.975 0.509 2.103 7 0.608 0.933 0.477 2.017 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.995 0.509 2.135 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.003 0.531 2.162 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.937 0.462 2.017 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 2.116 28 0.597 0.883 0.425 1.905 29 0.622 0.953 0.471 2.046 30 0.625 0.975 0.497 2.097 31 0.616 0.933 0.457 2.006 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.973 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.002 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.994 0.006 4.239 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.985 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.998 0.005 4.237 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.954 0.006 4.201 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.955 0.007 4.202 77 1.231 3.006 0.005 4.241 78 1.242 2.975 0.007 4.224 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 0.004 4.198 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.953 0.005 4.196 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.241 2.973 0.009 4.223 95 1.228 3.003 0.004 4.235 96 1.246 2.978 0.011 4.235 97 1.244 2.953 0.011 4.208 98 1.246 2.956 0.011 4.213 99 1.244 2.961 0.010 4.215 100 1.245 2.951 0.011 4.206 101 1.249 2.936 0.011 4.195 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.159 116 0.153 0.006 0.000 0.158 117 0.146 0.005 0.000 0.151 -------------------------------------------------- tot 108.13 239.30 16.11 363.54 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1066.871 User time (sec): 860.176 System time (sec): 206.694 Elapsed time (sec): 1067.564 Maximum memory used (kb): 949052. Average memory used (kb): N/A Minor page faults: 334483 Major page faults: 0 Voluntary context switches: 25179