iterations/neb0_image08_iter37_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 07:55:13 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.610- 55 1.62 45 1.63 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 0.342 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.598 0.614- 39 1.62 51 1.62 99 1.63 94 1.65 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.813 0.657 0.653- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.542 0.222 0.653- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.608 0.495 0.721- 95 1.64 92 1.66 101 1.67 100 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.305 0.190 0.553- 3 1.64 7 1.66 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.442 0.596- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.407 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.67 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.689 0.562- 14 1.61 10 1.62 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.866 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.925 0.541 0.678- 29 1.66 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.201 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.667 0.103 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.149 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.825 0.718 0.587- 28 1.65 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.520- 28 1.64 26 1.67 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.665 0.581 0.664- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.674- 117 0.97 10 1.65 95 0.552 0.346 0.698- 30 1.62 31 1.64 96 0.543 0.276 0.586- 110 0.98 30 1.65 97 0.832 0.782 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.63 99 0.159 0.649 0.623- 114 0.98 10 1.63 100 0.736 0.451 0.764- 115 0.97 31 1.67 101 0.505 0.581 0.765- 116 0.97 31 1.67 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.613 0.230 0.562- 96 0.98 111 0.082 0.017 0.619- 45 0.98 112 0.769 0.860 0.695- 97 0.97 113 0.147 0.269 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.518 0.768- 100 0.97 116 0.536 0.573 0.804- 101 0.97 117 0.370 0.670 0.706- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.304018870 0.089961520 0.609511110 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.342047480 0.351531690 0.537636710 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.317146020 0.597701550 0.614206000 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340314790 0.840740440 0.538954320 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811693670 0.122977300 0.617086170 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832750730 0.353752750 0.536211840 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812871360 0.657190240 0.653060900 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835469790 0.855444230 0.545389820 0.963966430 0.388430700 0.650687090 0.541828230 0.221722110 0.652600790 0.607617010 0.495183320 0.720568690 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305234770 0.189714720 0.553319960 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355080270 0.442285010 0.595843710 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192804470 0.406542210 0.514432500 0.261885800 0.073200270 0.356510000 0.151375190 0.073893370 0.636928720 0.008559350 0.147641230 0.336342060 0.895716720 0.231701010 0.658112650 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375180080 0.689206170 0.561589040 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372984730 0.944643790 0.591684060 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181457870 0.866482570 0.519748340 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925053280 0.541132840 0.678155580 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781715950 0.200539140 0.556127760 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916430130 0.429857710 0.586137830 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700695610 0.437213660 0.514734320 0.753356380 0.100451130 0.360046030 0.666786540 0.103357040 0.652554820 0.502812360 0.188906410 0.338139770 0.394005220 0.148600860 0.663220000 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.825013290 0.718352680 0.586794900 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.883798960 0.978770750 0.593989410 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688158980 0.908140460 0.519565900 0.770772090 0.624976230 0.359995680 0.665244910 0.580592470 0.664096080 0.514737690 0.684396840 0.334435130 0.402311340 0.615932010 0.674362960 0.552339670 0.345660140 0.698315100 0.542630120 0.276002420 0.585775040 0.831655350 0.782021270 0.699640570 0.120791850 0.366073640 0.672382190 0.159273530 0.649181630 0.623426160 0.735524750 0.451308370 0.764321340 0.504712130 0.580785490 0.764930520 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 0.613268780 0.230451240 0.562498550 0.081571340 0.016919700 0.618673440 0.769423920 0.859540790 0.695396990 0.146892610 0.268697590 0.673422190 0.109158940 0.617004480 0.656925460 0.809589020 0.517567450 0.767593150 0.535640680 0.573017350 0.804108340 0.369721800 0.669597150 0.706303410 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 0.30401887 0.08996152 0.60951111 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34204748 0.35153169 0.53763671 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31714602 0.59770155 0.61420600 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34031479 0.84074044 0.53895432 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81169367 0.12297730 0.61708617 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83275073 0.35375275 0.53621184 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81287136 0.65719024 0.65306090 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83546979 0.85544423 0.54538982 0.96396643 0.38843070 0.65068709 0.54182823 0.22172211 0.65260079 0.60761701 0.49518332 0.72056869 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30523477 0.18971472 0.55331996 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35508027 0.44228501 0.59584371 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19280447 0.40654221 0.51443250 0.26188580 0.07320027 0.35651000 0.15137519 0.07389337 0.63692872 0.00855935 0.14764123 0.33634206 0.89571672 0.23170101 0.65811265 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37518008 0.68920617 0.56158904 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37298473 0.94464379 0.59168406 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18145787 0.86648257 0.51974834 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92505328 0.54113284 0.67815558 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78171595 0.20053914 0.55612776 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91643013 0.42985771 0.58613783 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70069561 0.43721366 0.51473432 0.75335638 0.10045113 0.36004603 0.66678654 0.10335704 0.65255482 0.50281236 0.18890641 0.33813977 0.39400522 0.14860086 0.66322000 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82501329 0.71835268 0.58679490 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88379896 0.97877075 0.59398941 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68815898 0.90814046 0.51956590 0.77077209 0.62497623 0.35999568 0.66524491 0.58059247 0.66409608 0.51473769 0.68439684 0.33443513 0.40231134 0.61593201 0.67436296 0.55233967 0.34566014 0.69831510 0.54263012 0.27600242 0.58577504 0.83165535 0.78202127 0.69964057 0.12079185 0.36607364 0.67238219 0.15927353 0.64918163 0.62342616 0.73552475 0.45130837 0.76432134 0.50471213 0.58078549 0.76493052 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 0.61326878 0.23045124 0.56249855 0.08157134 0.01691970 0.61867344 0.76942392 0.85954079 0.69539699 0.14689261 0.26869759 0.67342219 0.10915894 0.61700448 0.65692546 0.80958902 0.51756745 0.76759315 0.53564068 0.57301735 0.80410834 0.36972180 0.66959715 0.70630341 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96245716 0.87661384 14.27943124 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33302010 3.42543728 12.59558080 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.09037231 5.82419517 14.38942162 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31613621 8.19244388 12.62644934 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90940286 1.19833016 14.45689732 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11458959 3.44708000 12.56219940 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92087865 6.40387200 15.29970179 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14108498 8.33572232 12.77721818 9.39319736 3.78499304 15.24408892 5.27974766 2.16053119 15.28892248 5.92081458 4.82522473 16.88125269 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97430527 1.84864094 12.96300296 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.46001578 4.30976667 13.95923577 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87874845 3.96147739 12.05195999 2.55189904 0.71328685 8.35220220 1.47504829 0.72004064 14.92176223 0.08340505 1.43866339 7.87971415 8.72815035 2.25776879 15.41805257 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65587476 6.71584547 13.15672832 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63448256 9.20491138 13.86178482 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76818355 8.44328344 12.17649779 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01401518 5.27297156 15.88761192 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61729037 1.95411755 13.02878320 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92998844 4.18867108 13.73184952 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82780225 4.26034981 12.05903093 7.34094564 0.97882796 8.43504318 6.49738142 1.00714407 15.28784551 4.89956454 1.84076451 7.92183033 3.83931295 1.44801433 15.53770593 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.03919350 6.99985839 13.74724314 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.61201988 9.53745539 13.91579382 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70564131 8.84921125 12.17222364 7.51064989 6.08996838 8.43386359 6.48235928 5.65747882 15.55823045 5.01576877 6.66898182 7.83503921 3.92025044 6.00183860 15.79875963 5.38217449 3.36822302 16.35990270 5.28756153 2.68945590 13.72335019 8.10391586 7.62026550 16.39095539 1.17703444 3.56713869 15.75235479 1.55201224 6.32583354 14.60542858 7.16718853 4.39769318 17.90627577 4.91807650 5.65935967 17.92054744 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 5.97588724 2.24559063 13.17803603 0.79485724 0.16487097 14.49408338 7.49751289 8.37564051 16.29153815 1.43136860 2.61827530 15.77671957 1.06367964 6.01228909 15.39023946 7.88889448 5.04334285 17.98292669 5.21945419 5.58366442 18.83839287 3.60268753 6.52476890 16.54705027 -------------------------------------------------------------------------------------------------------- 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) : 0.4236627E+04 (-0.2386260E+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 = 46079.05283949 -Hartree energ DENC = -76185.85289628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95000347 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00055010 eigenvalues EBANDS = -1929.58274518 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.62656780 eV energy without entropy = 4236.62711790 energy(sigma->0) = 4236.62675116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4664644E+04 (-0.4565835E+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 = 46079.05283949 -Hartree energ DENC = -76185.85289628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95000347 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00977002 eigenvalues EBANDS = -6594.23708264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.01744953 eV energy without entropy = -428.02721955 energy(sigma->0) = -428.02070621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5148009E+03 (-0.5125892E+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 = 46079.05283949 -Hartree energ DENC = -76185.85289628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95000347 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14199400 eigenvalues EBANDS = -7109.17016828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.81831119 eV energy without entropy = -942.96030519 energy(sigma->0) = -942.86564253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1228280E+02 (-0.1223656E+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 = 46079.05283949 -Hartree energ DENC = -76185.85289628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95000347 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14950473 eigenvalues EBANDS = -7121.46047560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.10110780 eV energy without entropy = -955.25061252 energy(sigma->0) = -955.15094271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4045177E+00 (-0.4039870E+00) number of electron 560.0000542 magnetization augmentation part 51.8885092 magnetization Broyden mixing: rms(total) = 0.81229E+01 rms(broyden)= 0.81173E+01 rms(prec ) = 0.84355E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -76185.85289628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95000347 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14808116 eigenvalues EBANDS = -7121.86356974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.50562549 eV energy without entropy = -955.65370666 energy(sigma->0) = -955.55498588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079807E+03 (-0.4711527E+02) number of electron 560.0000452 magnetization augmentation part 42.2489663 magnetization Broyden mixing: rms(total) = 0.37632E+01 rms(broyden)= 0.37608E+01 rms(prec ) = 0.37971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 1.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -77512.59229708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.79030836 PAW double counting = 45880.73180009 -45484.09856633 entropy T*S EENTRO = 0.09150012 eigenvalues EBANDS = -5747.21769013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.52493449 eV energy without entropy = -847.61643461 energy(sigma->0) = -847.55543453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6309420E+00 (-0.1474990E+01) number of electron 560.0000449 magnetization augmentation part 41.5629804 magnetization Broyden mixing: rms(total) = 0.14808E+01 rms(broyden)= 0.14806E+01 rms(prec ) = 0.15096E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 1.2508 1.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -77730.91687280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.92262640 PAW double counting = 65446.63872965 -65049.68397044 entropy T*S EENTRO = 0.12267456 eigenvalues EBANDS = -5539.74719038 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89399253 eV energy without entropy = -847.01666709 energy(sigma->0) = -846.93488405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.3094187E+00 (-0.1408019E+00) number of electron 560.0000455 magnetization augmentation part 41.7569701 magnetization Broyden mixing: rms(total) = 0.61057E+00 rms(broyden)= 0.61045E+00 rms(prec ) = 0.63155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 1.0727 1.0727 2.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -77830.89845007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.03564408 PAW double counting = 75913.23298014 -75516.28458144 entropy T*S EENTRO = 0.08292593 eigenvalues EBANDS = -5443.52310295 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58457383 eV energy without entropy = -846.66749976 energy(sigma->0) = -846.61221581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) : 0.1610627E-01 (-0.8517880E-01) number of electron 560.0000451 magnetization augmentation part 41.7319363 magnetization Broyden mixing: rms(total) = 0.18260E+00 rms(broyden)= 0.18222E+00 rms(prec ) = 0.20095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 2.4640 1.1091 1.1091 0.6998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -77949.74872812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.87964154 PAW double counting = 82567.23512897 -82170.75851021 entropy T*S EENTRO = 0.06450766 eigenvalues EBANDS = -5329.01051788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56846756 eV energy without entropy = -846.63297522 energy(sigma->0) = -846.58997012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.7149723E-01 (-0.2433937E-01) number of electron 560.0000453 magnetization augmentation part 41.6912662 magnetization Broyden mixing: rms(total) = 0.13382E+00 rms(broyden)= 0.13364E+00 rms(prec ) = 0.15273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 2.5017 1.1392 1.1392 0.7278 0.7278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -77981.89483924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96171113 PAW double counting = 83210.61920134 -82814.22845468 entropy T*S EENTRO = 0.09584508 eigenvalues EBANDS = -5297.82044444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49697034 eV energy without entropy = -846.59281541 energy(sigma->0) = -846.52891869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) : 0.2571877E-01 (-0.1109549E-01) number of electron 560.0000451 magnetization augmentation part 41.6781405 magnetization Broyden mixing: rms(total) = 0.14367E+00 rms(broyden)= 0.14297E+00 rms(prec ) = 0.16040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 2.5531 1.1500 1.1500 0.7268 0.7268 0.4478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -77996.92462333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19719405 PAW double counting = 83072.78029836 -82676.36239418 entropy T*S EENTRO = 0.12497705 eigenvalues EBANDS = -5283.05671399 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47125156 eV energy without entropy = -846.59622861 energy(sigma->0) = -846.51291058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1451839E-01 (-0.5909250E-02) number of electron 560.0000452 magnetization augmentation part 41.6766514 magnetization Broyden mixing: rms(total) = 0.98879E-01 rms(broyden)= 0.98122E-01 rms(prec ) = 0.12301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 2.5565 1.3469 1.0749 0.8670 0.8670 0.4133 0.4133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78000.71266477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37383194 PAW double counting = 83128.66849320 -82732.23721246 entropy T*S EENTRO = 0.12759712 eigenvalues EBANDS = -5279.44678869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45673318 eV energy without entropy = -846.58433030 energy(sigma->0) = -846.49926555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.2434232E-02 (-0.1336527E-01) number of electron 560.0000454 magnetization augmentation part 41.6765591 magnetization Broyden mixing: rms(total) = 0.12490E+00 rms(broyden)= 0.12418E+00 rms(prec ) = 0.14579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 2.5580 1.5397 1.0419 0.7213 0.6392 0.6392 0.4941 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78009.96016150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44731813 PAW double counting = 82931.04773559 -82534.58159743 entropy T*S EENTRO = 0.12981011 eigenvalues EBANDS = -5270.30741433 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45429894 eV energy without entropy = -846.58410906 energy(sigma->0) = -846.49756898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) : 0.1469194E-01 (-0.4955019E-02) number of electron 560.0000452 magnetization augmentation part 41.6706699 magnetization Broyden mixing: rms(total) = 0.52871E-01 rms(broyden)= 0.52065E-01 rms(prec ) = 0.62472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 2.5322 2.0959 1.0038 1.0038 0.7167 0.7167 0.5666 0.2740 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78020.44267614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55541607 PAW double counting = 82765.76046513 -82369.27442928 entropy T*S EENTRO = 0.13508600 eigenvalues EBANDS = -5259.94347925 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43960700 eV energy without entropy = -846.57469300 energy(sigma->0) = -846.48463567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1407077E-02 (-0.1359334E-02) number of electron 560.0000453 magnetization augmentation part 41.6688300 magnetization Broyden mixing: rms(total) = 0.53933E-01 rms(broyden)= 0.53857E-01 rms(prec ) = 0.68525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 2.5358 2.2587 1.0244 1.0244 0.8948 0.8948 0.5150 0.5150 0.3029 0.3029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78034.88004782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65750210 PAW double counting = 82479.99880733 -82083.46027814 entropy T*S EENTRO = 0.13706977 eigenvalues EBANDS = -5245.66126363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43819992 eV energy without entropy = -846.57526969 energy(sigma->0) = -846.48388985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) : 0.2946421E-02 (-0.1592298E-02) number of electron 560.0000452 magnetization augmentation part 41.6694561 magnetization Broyden mixing: rms(total) = 0.38143E-01 rms(broyden)= 0.37827E-01 rms(prec ) = 0.46440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0129 2.5753 2.5753 1.0726 1.0726 0.8327 0.8327 0.7393 0.4492 0.4492 0.2717 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78044.92010054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70136068 PAW double counting = 82408.21615020 -82011.65425344 entropy T*S EENTRO = 0.14208043 eigenvalues EBANDS = -5235.69050132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43525350 eV energy without entropy = -846.57733393 energy(sigma->0) = -846.48261365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) :-0.8957679E-05 (-0.1398706E-02) number of electron 560.0000453 magnetization augmentation part 41.6727186 magnetization Broyden mixing: rms(total) = 0.37317E-01 rms(broyden)= 0.37090E-01 rms(prec ) = 0.47208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 2.7691 2.5294 1.1225 1.1225 0.8850 0.8850 0.8166 0.8166 0.4235 0.4235 0.2816 0.2816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78053.56045705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73701144 PAW double counting = 82322.75955343 -81926.16934353 entropy T*S EENTRO = 0.14181117 eigenvalues EBANDS = -5227.11384839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43526246 eV energy without entropy = -846.57707363 energy(sigma->0) = -846.48253285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.5374749E-03 (-0.2751990E-03) number of electron 560.0000453 magnetization augmentation part 41.6736521 magnetization Broyden mixing: rms(total) = 0.24305E-01 rms(broyden)= 0.24277E-01 rms(prec ) = 0.30359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 2.9798 2.5940 1.4811 1.0974 1.0180 1.0180 0.8569 0.7774 0.7774 0.4259 0.4259 0.2798 0.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78062.80539143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76695529 PAW double counting = 82336.23105112 -81939.63462835 entropy T*S EENTRO = 0.14370263 eigenvalues EBANDS = -5217.90749968 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43579994 eV energy without entropy = -846.57950256 energy(sigma->0) = -846.48370081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2867507E-02 (-0.2308477E-03) number of electron 560.0000452 magnetization augmentation part 41.6727139 magnetization Broyden mixing: rms(total) = 0.99872E-02 rms(broyden)= 0.98330E-02 rms(prec ) = 0.12755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 3.2138 2.5916 1.9462 1.0699 1.0699 1.0109 1.0109 0.8109 0.8109 0.5555 0.4298 0.4298 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78072.48020718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79962891 PAW double counting = 82353.61138018 -81957.01483396 entropy T*S EENTRO = 0.14559717 eigenvalues EBANDS = -5208.27024305 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43866744 eV energy without entropy = -846.58426461 energy(sigma->0) = -846.48719983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2987506E-02 (-0.1704099E-03) number of electron 560.0000452 magnetization augmentation part 41.6715299 magnetization Broyden mixing: rms(total) = 0.88496E-02 rms(broyden)= 0.87629E-02 rms(prec ) = 0.10865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 3.5170 2.5916 2.2235 1.1839 1.1839 1.0290 1.0290 0.7858 0.7858 0.7033 0.5248 0.4275 0.4275 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78077.99286533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81944505 PAW double counting = 82378.65267264 -81982.05976376 entropy T*S EENTRO = 0.14623802 eigenvalues EBANDS = -5202.77739204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44165495 eV energy without entropy = -846.58789296 energy(sigma->0) = -846.49040095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2251234E-02 (-0.4149325E-04) number of electron 560.0000452 magnetization augmentation part 41.6711591 magnetization Broyden mixing: rms(total) = 0.95729E-02 rms(broyden)= 0.95572E-02 rms(prec ) = 0.11636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 4.1994 2.6208 2.3842 1.2490 1.2490 1.0409 1.0409 0.9837 0.8024 0.8024 0.6868 0.5575 0.4234 0.4234 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78081.35106635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82853713 PAW double counting = 82394.52250567 -81997.93073330 entropy T*S EENTRO = 0.14622792 eigenvalues EBANDS = -5199.42938772 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44390618 eV energy without entropy = -846.59013410 energy(sigma->0) = -846.49264882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.1675359E-02 (-0.4249113E-04) number of electron 560.0000452 magnetization augmentation part 41.6709749 magnetization Broyden mixing: rms(total) = 0.38380E-02 rms(broyden)= 0.37937E-02 rms(prec ) = 0.45850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2472 4.9872 2.5345 2.5345 1.4900 1.4900 1.0476 1.0476 0.8915 0.8915 0.8023 0.8023 0.7503 0.5254 0.4239 0.4239 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78084.18175329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83416683 PAW double counting = 82403.18087921 -82006.58915450 entropy T*S EENTRO = 0.14608575 eigenvalues EBANDS = -5196.60581602 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44558154 eV energy without entropy = -846.59166729 energy(sigma->0) = -846.49427679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.9901440E-03 (-0.1858818E-04) number of electron 560.0000452 magnetization augmentation part 41.6713011 magnetization Broyden mixing: rms(total) = 0.38966E-02 rms(broyden)= 0.38856E-02 rms(prec ) = 0.45457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 5.4773 2.6416 2.4439 1.5775 1.5775 1.0051 1.0051 1.0450 1.0450 0.8050 0.8050 0.8577 0.6867 0.5377 0.4238 0.4238 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78085.77054891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83469748 PAW double counting = 82406.43859179 -82009.84652016 entropy T*S EENTRO = 0.14616536 eigenvalues EBANDS = -5195.01896773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44657169 eV energy without entropy = -846.59273704 energy(sigma->0) = -846.49529347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2823 total energy-change (2. order) :-0.5583944E-03 (-0.8580308E-05) number of electron 560.0000452 magnetization augmentation part 41.6711424 magnetization Broyden mixing: rms(total) = 0.12293E-02 rms(broyden)= 0.12049E-02 rms(prec ) = 0.15535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 6.2551 2.8137 2.5321 1.5966 1.5966 1.1068 1.1068 1.0957 1.0957 0.8038 0.8038 0.8663 0.8663 0.6934 0.5346 0.4239 0.4239 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78086.54135421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83425407 PAW double counting = 82405.15057267 -82008.55905803 entropy T*S EENTRO = 0.14620022 eigenvalues EBANDS = -5194.24775528 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44713008 eV energy without entropy = -846.59333030 energy(sigma->0) = -846.49586349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.4104929E-03 (-0.3114363E-05) number of electron 560.0000452 magnetization augmentation part 41.6710482 magnetization Broyden mixing: rms(total) = 0.11764E-02 rms(broyden)= 0.11658E-02 rms(prec ) = 0.13839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 6.6182 2.9134 2.4099 2.1383 1.3867 1.3867 1.0255 1.0255 0.8089 0.8089 1.0141 1.0141 0.8826 0.8826 0.6876 0.5350 0.4238 0.4238 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78087.14156694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83509537 PAW double counting = 82406.73620347 -82010.14524514 entropy T*S EENTRO = 0.14611190 eigenvalues EBANDS = -5193.64814972 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44754057 eV energy without entropy = -846.59365247 energy(sigma->0) = -846.49624454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1449144E-03 (-0.7397145E-06) number of electron 560.0000452 magnetization augmentation part 41.6709960 magnetization Broyden mixing: rms(total) = 0.96891E-03 rms(broyden)= 0.96823E-03 rms(prec ) = 0.11293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 7.2335 3.0992 2.4040 2.0207 1.9122 1.4507 1.0662 1.0662 0.8087 0.8087 0.9987 0.9987 0.9019 0.9019 0.8345 0.7141 0.5348 0.4239 0.4239 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78087.30678438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83550219 PAW double counting = 82405.47067383 -82008.87978448 entropy T*S EENTRO = 0.14608589 eigenvalues EBANDS = -5193.48338902 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44768549 eV energy without entropy = -846.59377138 energy(sigma->0) = -846.49638078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1021923E-03 (-0.5695867E-06) number of electron 560.0000452 magnetization augmentation part 41.6709957 magnetization Broyden mixing: rms(total) = 0.39127E-03 rms(broyden)= 0.38861E-03 rms(prec ) = 0.47243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 7.7696 3.3617 2.5331 2.5331 1.8241 1.3155 1.1655 1.1655 1.0489 1.0489 0.9901 0.9901 0.8089 0.8089 0.8141 0.8141 0.6874 0.5351 0.4239 0.4239 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78087.41278979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83523674 PAW double counting = 82405.19380470 -82008.60295938 entropy T*S EENTRO = 0.14601599 eigenvalues EBANDS = -5193.37710641 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44778768 eV energy without entropy = -846.59380366 energy(sigma->0) = -846.49645967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3888873E-04 (-0.4835607E-06) number of electron 560.0000452 magnetization augmentation part 41.6710516 magnetization Broyden mixing: rms(total) = 0.36624E-03 rms(broyden)= 0.36333E-03 rms(prec ) = 0.43212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 7.8510 3.7022 2.6336 2.2698 2.2698 1.3638 1.3638 1.0658 1.0658 1.0704 1.0704 0.8073 0.8073 0.8802 0.8802 0.2799 0.2799 0.4239 0.4239 0.7914 0.7034 0.7034 0.5348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78087.43712717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83494884 PAW double counting = 82404.81765621 -82008.22661711 entropy T*S EENTRO = 0.14596054 eigenvalues EBANDS = -5193.35265835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44782657 eV energy without entropy = -846.59378711 energy(sigma->0) = -846.49648008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1293286E-04 (-0.1770969E-06) number of electron 560.0000452 magnetization augmentation part 41.6710567 magnetization Broyden mixing: rms(total) = 0.28121E-03 rms(broyden)= 0.28030E-03 rms(prec ) = 0.31146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 7.9113 3.8186 2.6876 2.4534 2.4534 1.3771 1.3771 1.1362 1.1362 1.0816 1.0816 0.9177 0.9177 0.8073 0.8073 0.8084 0.7796 0.7796 0.6913 0.2799 0.2799 0.4239 0.4239 0.5349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78087.41822760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83485987 PAW double counting = 82404.86380643 -82008.27272830 entropy T*S EENTRO = 0.14593398 eigenvalues EBANDS = -5193.37149437 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44783950 eV energy without entropy = -846.59377348 energy(sigma->0) = -846.49648416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5153139E-05 (-0.8309952E-07) number of electron 560.0000452 magnetization augmentation part 41.6710567 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.05283949 -Hartree energ DENC = -78087.40632154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83494671 PAW double counting = 82404.71771692 -82008.12660245 entropy T*S EENTRO = 0.14591664 eigenvalues EBANDS = -5193.38351141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44784465 eV energy without entropy = -846.59376130 energy(sigma->0) = -846.49648353 -------------------------------------------------------------------------------------------------------- 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 -90.0950 2 -90.1097 3 -90.0971 4 -89.9122 5 -89.9729 6 -90.1010 7 -90.2919 8 -90.0405 9 -90.0637 10 -89.6910 11 -89.9120 12 -90.2371 13 -90.0991 14 -90.0840 15 -90.2257 16 -90.0678 17 -90.9819 18 -89.9158 19 -90.1938 20 -90.0673 21 -90.2682 22 -90.0197 23 -89.9926 24 -90.5438 25 -89.9169 26 -90.3508 27 -90.0783 28 -91.0912 29 -90.6408 30 -90.4579 31 -90.2246 32 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-.631E+01 -.534E+01 -.777E+00 -.433E-03 -.411E-03 -.688E-04 -.839E+01 -.860E+01 -.197E+03 0.109E+02 0.799E+01 0.205E+03 -.242E+01 0.522E+00 -.801E+01 -.418E-04 -.107E-03 -.551E-03 0.447E+02 -.722E+02 -.204E+03 -.473E+02 0.767E+02 0.210E+03 0.254E+01 -.449E+01 -.677E+01 0.271E-03 -.438E-03 -.207E-03 ----------------------------------------------------------------------------------------------- -.950E+02 -.806E+02 0.487E+02 0.568E-13 0.341E-12 0.350E-11 0.951E+02 0.806E+02 -.487E+02 0.159E-02 0.843E-03 0.463E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.034351 0.051782 0.014971 3.58959 1.21708 7.20073 -0.068363 -0.050677 0.027996 2.96246 0.87661 14.27943 0.020190 -0.114960 -0.053950 0.92656 3.88259 3.51145 -0.026790 -0.002293 0.085836 0.85831 3.73111 10.84176 -0.100066 0.303513 -0.570368 3.37277 3.62283 5.36114 0.017222 0.008120 0.072400 3.33302 3.42544 12.59558 -0.018247 -0.218892 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4478446541 eV energy without entropy= -846.5937612966 energy(sigma->0) = -846.49648353 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.991 0.508 2.131 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.528 2.145 6 0.619 0.975 0.509 2.103 7 0.606 0.926 0.471 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.992 0.507 2.130 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.122 13 0.619 0.974 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 0.950 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.519 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.457 2.007 25 0.629 0.983 0.501 2.112 26 0.615 0.964 0.501 2.080 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.914 29 0.622 0.954 0.472 2.049 30 0.623 0.966 0.487 2.076 31 0.615 0.929 0.454 1.998 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 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 3.000 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.235 2.975 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.002 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.239 2.973 0.010 4.222 46 1.230 3.006 0.005 4.241 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.998 0.007 4.244 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.956 0.006 4.202 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 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 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.951 0.007 4.198 77 1.231 3.006 0.005 4.241 78 1.243 2.974 0.007 4.225 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 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 2.956 0.006 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.979 0.004 4.212 91 1.231 3.009 0.005 4.245 92 1.240 2.966 0.006 4.212 93 1.230 3.008 0.005 4.243 94 1.241 2.977 0.010 4.228 95 1.228 2.997 0.004 4.229 96 1.246 2.978 0.011 4.235 97 1.244 2.952 0.011 4.207 98 1.246 2.954 0.011 4.211 99 1.243 2.965 0.010 4.218 100 1.246 2.946 0.011 4.202 101 1.249 2.944 0.011 4.204 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.160 116 0.156 0.006 0.000 0.162 117 0.152 0.006 0.000 0.159 -------------------------------------------------- tot 108.13 239.27 16.09 363.50 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): 1057.816 User time (sec): 843.928 System time (sec): 213.889 Elapsed time (sec): 1057.996 Maximum memory used (kb): 952432. Average memory used (kb): N/A Minor page faults: 329546 Major page faults: 0 Voluntary context switches: 24895