./iterations/neb0_image07_iter14_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 23:57:42 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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.349 0.537- 43 1.64 35 1.65 39 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 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.598 0.617- 39 1.63 94 1.63 99 1.63 51 1.64 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 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 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.816 0.656 0.652- 97 1.64 92 1.66 82 1.67 62 1.68 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.544 0.216 0.652- 95 1.63 78 1.63 96 1.65 76 1.68 31 0.591 0.506 0.717- 100 1.67 95 1.70 92 1.72 101 1.86 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.305 0.188 0.553- 3 1.64 7 1.65 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.356 0.442 0.596- 10 1.63 7 1.66 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.406 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.376 0.687 0.562- 14 1.62 10 1.64 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.866 0.520- 12 1.63 14 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.929 0.542 0.678- 29 1.67 24 1.68 63 0.553 0.990 0.105- 106 1.00 25 1.61 64 0.571 0.083 0.442- 26 1.62 15 1.63 65 0.813 0.197 0.257- 16 1.62 20 1.62 66 0.783 0.200 0.556- 21 1.64 17 1.64 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.918 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.57 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.68 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.663- 30 1.63 3 1.64 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.830 0.719 0.586- 28 1.65 24 1.67 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.68 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.668 0.575 0.658- 24 1.66 31 1.72 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.398 0.619 0.678- 117 1.05 10 1.63 95 0.563 0.341 0.697- 30 1.63 31 1.70 96 0.543 0.273 0.585- 110 0.98 30 1.65 97 0.830 0.781 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.163 0.648 0.624- 114 0.98 10 1.63 100 0.717 0.462 0.762- 115 0.97 31 1.67 101 0.486 0.601 0.770- 116 1.01 31 1.86 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.614 0.230 0.561- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.147 0.268 0.674- 98 0.98 114 0.114 0.615 0.658- 99 0.98 115 0.799 0.515 0.769- 100 0.97 116 0.524 0.583 0.810- 101 1.01 117 0.369 0.677 0.714- 94 1.05 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) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.303527810 0.088832440 0.609155640 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342085080 0.349131510 0.537151030 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.321593870 0.597565950 0.616895900 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341618850 0.840263260 0.538948550 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813332320 0.121870570 0.616707590 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833845860 0.353349800 0.536152400 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.816100280 0.656441430 0.652094370 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.837076180 0.856165120 0.544996850 0.964477120 0.387868930 0.650689550 0.544000810 0.216208290 0.651612850 0.591034550 0.505516180 0.717420350 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.304572860 0.187772550 0.552577480 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356058400 0.442065030 0.596176790 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194170950 0.406479340 0.514108470 0.262802610 0.072679470 0.356440280 0.151204490 0.073251000 0.637169060 0.009476160 0.147120430 0.336272340 0.896275910 0.230839870 0.657931210 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.376028240 0.687268230 0.562023810 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373689170 0.943611690 0.591790520 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182852600 0.866213470 0.519656460 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.929183840 0.541969230 0.678052120 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782640650 0.200185860 0.555888530 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917791110 0.429190760 0.586037570 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701816740 0.436530820 0.514511430 0.754273190 0.099930330 0.359976310 0.668036480 0.096589400 0.651179640 0.503729170 0.188385610 0.338070050 0.393670100 0.148261760 0.662753050 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.829534730 0.718669200 0.585963840 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885908840 0.978327660 0.593461690 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689282920 0.907785770 0.519246360 0.771688900 0.624455430 0.359925960 0.667609800 0.574874510 0.657800120 0.515654500 0.683876040 0.334365410 0.398026500 0.618656160 0.678167580 0.563167980 0.340622790 0.697160900 0.542979610 0.272869800 0.585090250 0.830414380 0.780826700 0.699050390 0.121205370 0.365578130 0.672629510 0.162838480 0.647934630 0.624082030 0.716640930 0.462157590 0.762243550 0.486045410 0.601160410 0.770337380 0.098625120 0.114495670 0.107600670 0.195198160 0.300251150 0.072880080 0.091413320 0.614534830 0.109895630 0.205512110 0.790561300 0.071198730 0.587829850 0.086366450 0.108377980 0.684573310 0.266499460 0.071920950 0.588100160 0.586068750 0.108649990 0.690062020 0.764233520 0.071244260 0.614444100 0.230114600 0.561410220 0.081575500 0.016257490 0.618786080 0.768762730 0.858756130 0.695133620 0.147347920 0.268418030 0.673858490 0.113518200 0.615035490 0.657679000 0.799065550 0.515376720 0.768506540 0.524132390 0.583060200 0.809746130 0.368818200 0.676703750 0.713780280 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) 0.12362502 0.13048221 0.38615456 0.36929417 0.12438076 0.30729030 0.30352781 0.08883244 0.60915564 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34208508 0.34913151 0.53715103 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.32159387 0.59756595 0.61689590 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34161885 0.84026326 0.53894855 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81333232 0.12187057 0.61670759 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83384586 0.35334980 0.53615240 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81610028 0.65644143 0.65209437 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83707618 0.85616512 0.54499685 0.96447712 0.38786893 0.65068955 0.54400081 0.21620829 0.65161285 0.59103455 0.50551618 0.71742035 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30457286 0.18777255 0.55257748 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35605840 0.44206503 0.59617679 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19417095 0.40647934 0.51410847 0.26280261 0.07267947 0.35644028 0.15120449 0.07325100 0.63716906 0.00947616 0.14712043 0.33627234 0.89627591 0.23083987 0.65793121 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37602824 0.68726823 0.56202381 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37368917 0.94361169 0.59179052 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18285260 0.86621347 0.51965646 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92918384 0.54196923 0.67805212 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78264065 0.20018586 0.55588853 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91779111 0.42919076 0.58603757 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70181674 0.43653082 0.51451143 0.75427319 0.09993033 0.35997631 0.66803648 0.09658940 0.65117964 0.50372917 0.18838561 0.33807005 0.39367010 0.14826176 0.66275305 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82953473 0.71866920 0.58596384 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88590884 0.97832766 0.59346169 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68928292 0.90778577 0.51924636 0.77168890 0.62445543 0.35992596 0.66760980 0.57487451 0.65780012 0.51565450 0.68387604 0.33436541 0.39802650 0.61865616 0.67816758 0.56316798 0.34062279 0.69716090 0.54297961 0.27286980 0.58509025 0.83041438 0.78082670 0.69905039 0.12120537 0.36557813 0.67262951 0.16283848 0.64793463 0.62408203 0.71664093 0.46215759 0.76224355 0.48604541 0.60116041 0.77033738 0.09862512 0.11449567 0.10760067 0.19519816 0.30025115 0.07288008 0.09141332 0.61453483 0.10989563 0.20551211 0.79056130 0.07119873 0.58782985 0.08636645 0.10837798 0.68457331 0.26649946 0.07192095 0.58810016 0.58606875 0.10864999 0.69006202 0.76423352 0.07124426 0.61444410 0.23011460 0.56141022 0.08157550 0.01625749 0.61878608 0.76876273 0.85875613 0.69513362 0.14734792 0.26841803 0.67385849 0.11351820 0.61503549 0.65767900 0.79906555 0.51537672 0.76850654 0.52413239 0.58306020 0.80974613 0.36881820 0.67670375 0.71378028 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95767211 0.86561172 14.27110340 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33338649 3.40204916 12.58420244 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.13371358 5.82287384 14.45243974 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32884339 8.18779409 12.62631417 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92537039 1.18754583 14.44802807 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12526089 3.44315352 12.56080686 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.95234228 6.39657536 15.27705823 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15673816 8.34274690 12.76801180 9.39817369 3.77951897 15.24414656 5.30091797 2.10680276 15.26577733 5.75922979 4.92591142 16.80749439 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96785541 1.82971581 12.94560838 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.46954699 4.30762311 13.96703906 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89206387 3.96086476 12.04436872 2.56083273 0.70821201 8.35056882 1.47338494 0.71378118 14.92739284 0.09233874 1.43358855 7.87808077 8.73359928 2.24937756 15.41380185 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66413950 6.69696156 13.16691397 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64134685 9.19485426 13.86427893 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78177425 8.44066124 12.17434525 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.05426468 5.28112161 15.88518809 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62630094 1.95067508 13.02317860 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94325027 4.18217211 13.72950066 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83872690 4.25369600 12.05380914 7.34987933 0.97375311 8.43340980 6.50956123 0.94119802 15.25562823 4.90849823 1.83568967 7.92019695 3.83604743 1.44471003 15.52676637 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.08325186 7.00294266 13.72777334 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63257923 9.53313778 13.90343057 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71659334 8.84575503 12.16473756 7.51958358 6.08489354 8.43223021 6.50540353 5.60176119 15.41073072 5.02470246 6.66390697 7.83340583 3.87849758 6.02838359 15.88789305 5.48768901 3.31913747 16.33286247 5.29096707 2.65893065 13.70730715 8.09182345 7.60862523 16.37712884 1.18106391 3.56231028 15.75814892 1.58675026 6.31368237 14.62079409 6.98317855 4.50341145 17.85759797 4.73618201 5.85789941 18.04721763 0.96103473 1.11568245 2.52083406 1.90207333 2.92574329 1.70741119 0.89076064 5.98822403 2.57459965 2.00257576 7.70348229 1.66802106 5.72800216 0.84158233 2.53904463 6.67070140 2.59685602 1.68494100 5.73063615 5.71084144 2.54541720 6.72418514 7.44693597 1.66908773 5.98733993 2.24231030 13.15253898 0.79489778 0.15841818 14.49672227 7.49107005 8.36799453 16.28536801 1.43580528 2.61555118 15.78694107 1.10615767 5.99310263 15.40789315 7.78635042 5.02199568 18.00432530 5.10731373 5.68152517 18.97047321 3.59388256 6.59401789 16.72221599 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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 1345 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) : 0.4228019E+04 (-0.2385037E+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 = 46024.95112615 -Hartree energ DENC = -76149.95201615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15568008 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00970302 eigenvalues EBANDS = -1919.20555301 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.01885649 eV energy without entropy = 4228.00915347 energy(sigma->0) = 4228.01562215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3339 total energy-change (2. order) :-0.4651232E+04 (-0.4553497E+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 = 46024.95112615 -Hartree energ DENC = -76149.95201615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15568008 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01997694 eigenvalues EBANDS = -6570.44765995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.21297654 eV energy without entropy = -423.23295347 energy(sigma->0) = -423.21963551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5180583E+03 (-0.5157127E+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 = 46024.95112615 -Hartree energ DENC = -76149.95201615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15568008 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01186367 eigenvalues EBANDS = -7088.49789345 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.27132330 eV energy without entropy = -941.28318697 energy(sigma->0) = -941.27527786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1252202E+02 (-0.1247327E+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 = 46024.95112615 -Hartree energ DENC = -76149.95201615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15568008 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01183103 eigenvalues EBANDS = -7101.01988138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.79334387 eV energy without entropy = -953.80517490 energy(sigma->0) = -953.79728754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4136593E+00 (-0.4130867E+00) number of electron 560.0000458 magnetization augmentation part 51.8421788 magnetization Broyden mixing: rms(total) = 0.80883E+01 rms(broyden)= 0.80827E+01 rms(prec ) = 0.84011E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -76149.95201615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15568008 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01182258 eigenvalues EBANDS = -7101.43353217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.20700312 eV energy without entropy = -954.21882569 energy(sigma->0) = -954.21094398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1077716E+03 (-0.4704213E+02) number of electron 560.0000387 magnetization augmentation part 42.1758920 magnetization Broyden mixing: rms(total) = 0.37434E+01 rms(broyden)= 0.37410E+01 rms(prec ) = 0.37764E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1298 1.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -77464.53058331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.82681997 PAW double counting = 45705.59111228 -45308.83266373 entropy T*S EENTRO = 0.01271717 eigenvalues EBANDS = -5739.17107750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43537798 eV energy without entropy = -846.44809515 energy(sigma->0) = -846.43961704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4617105E+00 (-0.1439234E+01) number of electron 560.0000384 magnetization augmentation part 41.5173273 magnetization Broyden mixing: rms(total) = 0.14576E+01 rms(broyden)= 0.14574E+01 rms(prec ) = 0.14862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 1.2729 1.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -77677.54907876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.63122726 PAW double counting = 65012.86369227 -64615.69755068 entropy T*S EENTRO = 0.01173926 eigenvalues EBANDS = -5536.90199398 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97366750 eV energy without entropy = -845.98540676 energy(sigma->0) = -845.97758058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3548795E+00 (-0.9439675E-01) number of electron 560.0000386 magnetization augmentation part 41.7207885 magnetization Broyden mixing: rms(total) = 0.59946E+00 rms(broyden)= 0.59944E+00 rms(prec ) = 0.61753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 1.0839 1.0839 2.5084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -77783.56908697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.57644664 PAW double counting = 74840.25870327 -74443.14138008 entropy T*S EENTRO = 0.01206436 eigenvalues EBANDS = -5434.42383236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.61878801 eV energy without entropy = -845.63085237 energy(sigma->0) = -845.62280946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7106232E-01 (-0.4275212E-01) number of electron 560.0000385 magnetization augmentation part 41.6497939 magnetization Broyden mixing: rms(total) = 0.88107E-01 rms(broyden)= 0.88062E-01 rms(prec ) = 0.10112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 2.5139 1.3622 1.0312 1.0312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -77919.77618961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.46662608 PAW double counting = 82678.86003709 -82282.27917496 entropy T*S EENTRO = 0.01229234 eigenvalues EBANDS = -5303.49961376 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54772569 eV energy without entropy = -845.56001803 energy(sigma->0) = -845.55182314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5450647E-02 (-0.6699900E-02) number of electron 560.0000385 magnetization augmentation part 41.6096606 magnetization Broyden mixing: rms(total) = 0.57574E-01 rms(broyden)= 0.57544E-01 rms(prec ) = 0.68855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 2.5594 1.6911 1.0223 1.0223 0.7264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -77946.57943668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.98236855 PAW double counting = 82207.35627961 -81810.74037162 entropy T*S EENTRO = 0.01237039 eigenvalues EBANDS = -5277.24178243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54227504 eV energy without entropy = -845.55464543 energy(sigma->0) = -845.54639850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7084680E-02 (-0.7725281E-03) number of electron 560.0000385 magnetization augmentation part 41.6210468 magnetization Broyden mixing: rms(total) = 0.30559E-01 rms(broyden)= 0.30554E-01 rms(prec ) = 0.42892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.5075 2.2517 1.0168 1.0168 1.0206 1.0206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -77963.75143998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15167304 PAW double counting = 81981.11414974 -81584.40622351 entropy T*S EENTRO = 0.01279120 eigenvalues EBANDS = -5260.32443800 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53519036 eV energy without entropy = -845.54798156 energy(sigma->0) = -845.53945409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6023417E-02 (-0.6736826E-03) number of electron 560.0000385 magnetization augmentation part 41.6215483 magnetization Broyden mixing: rms(total) = 0.12662E-01 rms(broyden)= 0.12647E-01 rms(prec ) = 0.24721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 2.9992 2.5073 1.1680 1.1680 0.9425 0.9248 0.9248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -77985.52146232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.29853392 PAW double counting = 81680.60254866 -81283.82996320 entropy T*S EENTRO = 0.01424212 eigenvalues EBANDS = -5238.76136326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.52916694 eV energy without entropy = -845.54340906 energy(sigma->0) = -845.53391432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1179572E-02 (-0.5641113E-03) number of electron 560.0000385 magnetization augmentation part 41.6270098 magnetization Broyden mixing: rms(total) = 0.15891E-01 rms(broyden)= 0.15865E-01 rms(prec ) = 0.21454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 3.0543 2.5206 0.9945 0.9945 1.2719 1.1124 0.9639 0.7250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78006.10943574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.40181165 PAW double counting = 81579.65445951 -81182.82981305 entropy T*S EENTRO = 0.01784702 eigenvalues EBANDS = -5218.33115390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.52798737 eV energy without entropy = -845.54583439 energy(sigma->0) = -845.53393638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1085327E-02 (-0.4697236E-03) number of electron 560.0000386 magnetization augmentation part 41.6262184 magnetization Broyden mixing: rms(total) = 0.19504E-01 rms(broyden)= 0.19419E-01 rms(prec ) = 0.25051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 3.0805 2.5333 1.1242 1.1242 1.2709 1.0852 1.0051 0.8523 0.5622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78014.87690368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42437017 PAW double counting = 81626.37449239 -81229.55515961 entropy T*S EENTRO = 0.02469409 eigenvalues EBANDS = -5209.58886319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.52907270 eV energy without entropy = -845.55376679 energy(sigma->0) = -845.53730406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.8051388E-03 (-0.1440592E-03) number of electron 560.0000385 magnetization augmentation part 41.6262314 magnetization Broyden mixing: rms(total) = 0.16757E-01 rms(broyden)= 0.16741E-01 rms(prec ) = 0.21058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 3.1218 2.5379 0.7780 1.3154 1.1069 1.1069 1.0999 0.8690 0.8690 0.5059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78014.34763263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42343802 PAW double counting = 81625.31517199 -81228.49727935 entropy T*S EENTRO = 0.02014889 eigenvalues EBANDS = -5210.11202191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.52987784 eV energy without entropy = -845.55002673 energy(sigma->0) = -845.53659413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.7057240E-03 (-0.6806068E-04) number of electron 560.0000385 magnetization augmentation part 41.6248944 magnetization Broyden mixing: rms(total) = 0.14116E-01 rms(broyden)= 0.14105E-01 rms(prec ) = 0.18087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 3.3638 2.5336 0.9935 1.9593 1.0197 1.0197 1.0083 1.0083 0.8323 0.8660 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78015.81976427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.43567996 PAW double counting = 81636.15989291 -81239.34376395 entropy T*S EENTRO = 0.01842819 eigenvalues EBANDS = -5208.64935354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53058356 eV energy without entropy = -845.54901175 energy(sigma->0) = -845.53672629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) :-0.4234597E-02 (-0.1855275E-03) number of electron 560.0000385 magnetization augmentation part 41.6237689 magnetization Broyden mixing: rms(total) = 0.82537E-02 rms(broyden)= 0.82190E-02 rms(prec ) = 0.10769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 4.6445 2.7224 2.4982 1.0989 0.9564 0.9564 1.1254 1.1254 0.9892 0.9892 0.9017 0.7761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78024.03421991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46009628 PAW double counting = 81719.71830566 -81322.90725896 entropy T*S EENTRO = 0.01534818 eigenvalues EBANDS = -5200.45538655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53481816 eV energy without entropy = -845.55016634 energy(sigma->0) = -845.53993422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) :-0.4310387E-02 (-0.2598339E-03) number of electron 560.0000385 magnetization augmentation part 41.6208466 magnetization Broyden mixing: rms(total) = 0.12979E-01 rms(broyden)= 0.12965E-01 rms(prec ) = 0.14336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 4.7393 2.6887 2.5001 1.1237 0.9639 0.9639 1.1467 1.1467 1.0137 1.0137 0.9017 0.8037 0.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78029.36290207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47983768 PAW double counting = 81761.03435067 -81364.23026137 entropy T*S EENTRO = 0.01300718 eigenvalues EBANDS = -5195.14145778 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53912855 eV energy without entropy = -845.55213573 energy(sigma->0) = -845.54346427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1202488E-02 (-0.1211047E-03) number of electron 560.0000385 magnetization augmentation part 41.6213551 magnetization Broyden mixing: rms(total) = 0.16642E-01 rms(broyden)= 0.16640E-01 rms(prec ) = 0.18163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 4.6426 2.6685 2.4979 1.1455 0.9675 0.9675 1.1462 1.1462 1.0053 1.0053 0.9065 0.8284 0.5185 0.5185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78028.68448627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47604819 PAW double counting = 81751.97853218 -81355.17304614 entropy T*S EENTRO = 0.01236691 eigenvalues EBANDS = -5195.81804304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54033103 eV energy without entropy = -845.55269795 energy(sigma->0) = -845.54445334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1687102E-03 (-0.2471081E-04) number of electron 560.0000385 magnetization augmentation part 41.6214215 magnetization Broyden mixing: rms(total) = 0.17982E-01 rms(broyden)= 0.17981E-01 rms(prec ) = 0.19536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 4.6670 2.6669 2.5064 1.1418 0.9698 0.9698 1.1475 1.1475 1.0032 1.0032 0.9010 0.8228 0.5480 0.5480 0.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78028.46234019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47600423 PAW double counting = 81751.27982647 -81354.47440008 entropy T*S EENTRO = 0.01227901 eigenvalues EBANDS = -5196.04016634 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54049974 eV energy without entropy = -845.55277876 energy(sigma->0) = -845.54459275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) : 0.3612329E-04 (-0.1130964E-05) number of electron 560.0000385 magnetization augmentation part 41.6214359 magnetization Broyden mixing: rms(total) = 0.18265E-01 rms(broyden)= 0.18265E-01 rms(prec ) = 0.19779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 4.8685 2.6753 2.5041 1.2366 1.2366 0.9897 0.9897 1.1468 1.1468 1.0302 1.0302 0.8626 0.8626 0.6577 0.6577 0.5629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78028.71530922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47643964 PAW double counting = 81753.33408476 -81356.52849029 entropy T*S EENTRO = 0.01234118 eigenvalues EBANDS = -5195.78782683 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54046362 eV energy without entropy = -845.55280480 energy(sigma->0) = -845.54457735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1241345E-02 (-0.1073044E-03) number of electron 560.0000385 magnetization augmentation part 41.6219707 magnetization Broyden mixing: rms(total) = 0.17671E-01 rms(broyden)= 0.17667E-01 rms(prec ) = 0.18908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 5.1153 2.6911 2.5207 1.4771 1.4771 0.9728 0.9728 1.1466 1.1466 1.0371 1.0371 0.8229 0.8229 0.6984 0.6984 0.6678 0.6678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78031.60162086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47852055 PAW double counting = 81759.23634548 -81362.42803835 entropy T*S EENTRO = 0.01456667 eigenvalues EBANDS = -5192.90729291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53922228 eV energy without entropy = -845.55378895 energy(sigma->0) = -845.54407783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4326978E-03 (-0.1269972E-03) number of electron 560.0000385 magnetization augmentation part 41.6219526 magnetization Broyden mixing: rms(total) = 0.17632E-01 rms(broyden)= 0.17623E-01 rms(prec ) = 0.18935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 5.5093 2.4908 2.7640 1.2873 2.4991 0.7413 0.7413 0.9650 0.9650 1.1272 1.1272 1.0266 1.0266 0.8566 0.8566 0.7987 0.7987 0.6418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78033.16725721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48085588 PAW double counting = 81760.40818065 -81363.60024917 entropy T*S EENTRO = 0.01698324 eigenvalues EBANDS = -5191.34560011 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53878958 eV energy without entropy = -845.55577282 energy(sigma->0) = -845.54445066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) : 0.1407308E-02 (-0.6978570E-04) number of electron 560.0000385 magnetization augmentation part 41.6224838 magnetization Broyden mixing: rms(total) = 0.28920E-01 rms(broyden)= 0.28861E-01 rms(prec ) = 0.31960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 5.5075 2.5250 2.7649 2.4990 1.2860 0.7415 0.7415 0.9639 0.9639 1.1268 1.1268 1.0254 1.0254 0.8584 0.8584 0.8032 0.8032 0.6361 0.0208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78035.93436298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48002921 PAW double counting = 81758.18776025 -81361.37961442 entropy T*S EENTRO = 0.02438244 eigenvalues EBANDS = -5188.58387391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53738227 eV energy without entropy = -845.56176471 energy(sigma->0) = -845.54550975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.6757125E-03 (-0.7945813E-04) number of electron 560.0000385 magnetization augmentation part 41.6221681 magnetization Broyden mixing: rms(total) = 0.19687E-01 rms(broyden)= 0.19683E-01 rms(prec ) = 0.21903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 5.6247 1.9796 1.3451 2.7334 2.5273 0.5807 0.6955 0.6955 0.9662 0.9662 1.0825 1.0825 1.1958 1.1558 0.9786 0.9786 0.8130 0.8130 0.5652 0.5652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78035.00145019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47902446 PAW double counting = 81756.16851787 -81359.36013419 entropy T*S EENTRO = 0.02120582 eigenvalues EBANDS = -5189.51351890 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53805798 eV energy without entropy = -845.55926380 energy(sigma->0) = -845.54512659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4398 total energy-change (2. order) :-0.1727266E-02 (-0.3977562E-04) number of electron 560.0000385 magnetization augmentation part 41.6218984 magnetization Broyden mixing: rms(total) = 0.15072E-01 rms(broyden)= 0.15043E-01 rms(prec ) = 0.16348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 6.6837 3.0637 2.5975 2.4117 1.4018 1.4018 1.1876 0.6938 0.6938 0.9107 0.9107 1.1247 1.1247 1.0384 1.0384 1.0116 0.8328 0.8146 0.8146 0.6179 0.6179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78034.21325279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47529079 PAW double counting = 81749.44342728 -81352.63321759 entropy T*S EENTRO = 0.01742849 eigenvalues EBANDS = -5190.29775856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53978525 eV energy without entropy = -845.55721373 energy(sigma->0) = -845.54559474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4146 total energy-change (2. order) :-0.2403302E-02 (-0.1102886E-03) number of electron 560.0000385 magnetization augmentation part 41.6223582 magnetization Broyden mixing: rms(total) = 0.12419E-01 rms(broyden)= 0.12385E-01 rms(prec ) = 0.13365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 6.8476 3.2310 2.6030 2.3880 1.3493 1.3493 1.2074 1.4481 0.6926 0.6926 0.8843 0.8843 0.9318 0.9318 1.0489 1.0489 0.9658 0.9658 0.7818 0.7818 0.6149 0.6149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78032.58361758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.45956400 PAW double counting = 81730.80032159 -81333.98570574 entropy T*S EENTRO = 0.01370811 eigenvalues EBANDS = -5191.91475607 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54218855 eV energy without entropy = -845.55589666 energy(sigma->0) = -845.54675792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4164 total energy-change (2. order) :-0.1185241E-02 (-0.1532242E-03) number of electron 560.0000385 magnetization augmentation part 41.6223268 magnetization Broyden mixing: rms(total) = 0.14314E-01 rms(broyden)= 0.14307E-01 rms(prec ) = 0.15876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 6.8334 3.2336 2.6124 2.3514 1.2115 1.3296 1.3296 1.4914 0.6985 0.6985 1.0505 1.0505 0.9684 0.9684 0.9269 0.9269 0.8255 0.8255 0.7730 0.7159 0.7159 0.5936 0.5936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78030.27974687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.45948661 PAW double counting = 81729.29289531 -81332.47961177 entropy T*S EENTRO = 0.01223457 eigenvalues EBANDS = -5194.21692880 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54337379 eV energy without entropy = -845.55560837 energy(sigma->0) = -845.54745198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.5701170E-03 (-0.1023426E-03) number of electron 560.0000385 magnetization augmentation part 41.6223655 magnetization Broyden mixing: rms(total) = 0.17992E-01 rms(broyden)= 0.17990E-01 rms(prec ) = 0.19791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 6.8303 3.2096 2.5561 2.3508 1.2139 1.3126 1.3126 1.3880 0.7190 0.7190 0.7857 0.7857 0.9340 0.9340 1.0608 1.0608 0.9889 0.9889 0.7720 0.7720 0.7375 0.5855 0.5855 0.5017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78029.45225143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46013464 PAW double counting = 81729.45977186 -81332.64682057 entropy T*S EENTRO = 0.01200459 eigenvalues EBANDS = -5195.04508014 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54394391 eV energy without entropy = -845.55594850 energy(sigma->0) = -845.54794544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.9316806E-04 (-0.1004066E-04) number of electron 560.0000385 magnetization augmentation part 41.6222899 magnetization Broyden mixing: rms(total) = 0.18677E-01 rms(broyden)= 0.18677E-01 rms(prec ) = 0.20503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 6.8105 3.1972 2.5615 2.3358 1.2153 1.2942 1.2942 1.4182 0.8764 0.8764 0.7178 0.7178 0.9503 0.9503 1.0585 1.0585 0.9794 0.9794 0.7830 0.7830 0.7483 0.5942 0.5942 0.4219 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78029.30394175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46040460 PAW double counting = 81729.37493103 -81332.56206234 entropy T*S EENTRO = 0.01197287 eigenvalues EBANDS = -5195.19363863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54403708 eV energy without entropy = -845.55600995 energy(sigma->0) = -845.54802803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2355 total energy-change (2. order) :-0.2613590E-03 (-0.2026222E-05) number of electron 560.0000385 magnetization augmentation part 41.6222377 magnetization Broyden mixing: rms(total) = 0.19009E-01 rms(broyden)= 0.19009E-01 rms(prec ) = 0.20967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 6.8270 3.1748 2.5600 2.3235 1.2186 1.2113 1.2113 1.3006 1.3006 1.4376 0.6957 0.6957 0.9208 0.9208 1.0610 1.0610 0.9919 0.9919 0.7889 0.7707 0.7707 0.6311 0.6311 0.5411 0.4579 0.4579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78028.83533429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46070701 PAW double counting = 81728.94998429 -81332.13693332 entropy T*S EENTRO = 0.01189301 eigenvalues EBANDS = -5195.66291228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54429844 eV energy without entropy = -845.55619144 energy(sigma->0) = -845.54826277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 4218 total energy-change (2. order) :-0.1149762E-02 (-0.3643601E-04) number of electron 560.0000385 magnetization augmentation part 41.6220101 magnetization Broyden mixing: rms(total) = 0.21367E-01 rms(broyden)= 0.21367E-01 rms(prec ) = 0.23875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 6.9090 3.1762 2.5574 2.3235 1.2162 1.2509 1.2509 1.1693 1.1693 1.4125 0.4920 0.7023 0.7023 0.9427 0.9427 1.0603 1.0603 0.9842 0.9842 0.7935 0.7720 0.7720 0.6569 0.6569 0.5625 0.4564 0.4564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78027.16357235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46031461 PAW double counting = 81728.50272782 -81331.68893558 entropy T*S EENTRO = 0.01171602 eigenvalues EBANDS = -5197.33599586 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54544820 eV energy without entropy = -845.55716422 energy(sigma->0) = -845.54935354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2913 total energy-change (2. order) : 0.3670405E-03 (-0.1459828E-04) number of electron 560.0000385 magnetization augmentation part 41.6221282 magnetization Broyden mixing: rms(total) = 0.21713E-01 rms(broyden)= 0.21713E-01 rms(prec ) = 0.24092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2936 6.8417 3.1439 2.5484 2.2949 1.2164 1.2277 1.2277 1.3641 1.3641 0.6666 1.4444 0.6992 0.6992 0.9155 0.9155 1.0567 1.0567 0.9701 0.9701 0.7927 0.7927 0.8032 0.6593 0.6593 0.5411 0.4850 0.4850 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78027.65752223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46075372 PAW double counting = 81728.17737316 -81331.36384366 entropy T*S EENTRO = 0.01175410 eigenvalues EBANDS = -5196.84189339 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54508116 eV energy without entropy = -845.55683526 energy(sigma->0) = -845.54899919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.2350531E-03 (-0.4567209E-05) number of electron 560.0000385 magnetization augmentation part 41.6220382 magnetization Broyden mixing: rms(total) = 0.21049E-01 rms(broyden)= 0.21049E-01 rms(prec ) = 0.23584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 6.8482 3.1459 2.5496 2.2971 1.2167 1.2306 1.2306 1.3501 1.3501 1.4496 0.5923 0.6995 0.6995 0.9150 0.9150 1.0559 1.0559 0.9694 0.9694 0.8051 0.8051 0.8043 0.1430 0.6470 0.6470 0.5587 0.4723 0.4723 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78027.17164001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46113975 PAW double counting = 81726.55869337 -81329.74523418 entropy T*S EENTRO = 0.01172641 eigenvalues EBANDS = -5197.32829869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54531621 eV energy without entropy = -845.55704262 energy(sigma->0) = -845.54922501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.2394199E-04 (-0.1080969E-05) number of electron 560.0000385 magnetization augmentation part 41.6220133 magnetization Broyden mixing: rms(total) = 0.21064E-01 rms(broyden)= 0.21064E-01 rms(prec ) = 0.23631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 6.9682 3.2337 2.5725 2.2907 1.2174 1.2354 1.2354 1.4877 1.4877 0.7568 0.7568 1.4176 0.7001 0.7001 0.9518 0.9518 1.0569 1.0569 0.9938 0.9938 0.7067 0.7067 0.8060 0.7627 0.7627 0.6027 0.6027 0.4834 0.4097 0.4097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78027.10086361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46121729 PAW double counting = 81726.25692021 -81329.44349200 entropy T*S EENTRO = 0.01172359 eigenvalues EBANDS = -5197.39914278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54534015 eV energy without entropy = -845.55706374 energy(sigma->0) = -845.54924801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) : 0.2285810E-04 (-0.1045857E-05) number of electron 560.0000385 magnetization augmentation part 41.6218978 magnetization Broyden mixing: rms(total) = 0.20560E-01 rms(broyden)= 0.20560E-01 rms(prec ) = 0.23143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 6.9502 3.2388 2.5642 2.2438 1.2191 1.2497 1.2497 1.0189 1.0189 1.5297 1.5297 1.4561 0.7006 0.7006 0.9457 0.9457 1.0595 1.0595 0.9881 0.9881 0.6810 0.6810 0.8102 0.7623 0.7623 0.6290 0.6290 0.5539 0.4237 0.4237 0.4184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78027.08685486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46203720 PAW double counting = 81725.52736744 -81328.71421638 entropy T*S EENTRO = 0.01172544 eigenvalues EBANDS = -5197.41367327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54531729 eV energy without entropy = -845.55704274 energy(sigma->0) = -845.54922577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1136608E-03 (-0.3491835E-06) number of electron 560.0000385 magnetization augmentation part 41.6218592 magnetization Broyden mixing: rms(total) = 0.20958E-01 rms(broyden)= 0.20958E-01 rms(prec ) = 0.23563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 7.0854 3.3262 2.0561 2.0561 2.5794 1.2233 2.2930 1.1691 1.1691 1.5575 1.5575 1.5696 0.7036 0.7036 0.8851 0.8851 0.8130 0.8130 1.0588 1.0588 0.9265 0.9265 0.9691 0.9691 0.8087 0.7681 0.7681 0.6021 0.6021 0.4609 0.4219 0.4219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78027.02028376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46253508 PAW double counting = 81726.95455950 -81330.14126978 entropy T*S EENTRO = 0.01171701 eigenvalues EBANDS = -5197.48098616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54543095 eV energy without entropy = -845.55714797 energy(sigma->0) = -845.54933662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.2209909E-03 (-0.6368000E-04) number of electron 560.0000385 magnetization augmentation part 41.6224223 magnetization Broyden mixing: rms(total) = 0.28821E-01 rms(broyden)= 0.28820E-01 rms(prec ) = 0.31094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 7.0825 3.3285 2.0733 2.0733 2.5833 2.2894 1.2233 1.1691 1.1691 1.5663 1.5663 1.5786 0.7037 0.7037 0.8103 0.8103 0.8817 0.8817 1.0590 1.0590 0.9727 0.9727 0.9164 0.9164 0.8094 0.7677 0.7677 0.6016 0.6016 0.0487 0.4610 0.4219 0.4219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78028.03751651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46125455 PAW double counting = 81741.15918675 -81344.34323819 entropy T*S EENTRO = 0.01173309 eigenvalues EBANDS = -5196.46536877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54565195 eV energy without entropy = -845.55738504 energy(sigma->0) = -845.54956298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.1709867E-03 (-0.2809663E-05) number of electron 560.0000385 magnetization augmentation part 41.6223493 magnetization Broyden mixing: rms(total) = 0.29360E-01 rms(broyden)= 0.29360E-01 rms(prec ) = 0.31693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 7.0860 3.3279 2.5876 2.1091 2.1091 2.2813 1.6007 1.5741 1.5741 1.2234 1.1691 1.1691 1.0565 1.0565 0.9674 0.9674 0.9266 0.9266 0.8885 0.8885 0.8067 0.8067 0.7037 0.7037 0.8078 0.7681 0.7681 0.6002 0.6002 0.4606 0.4222 0.4222 0.1692 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78027.92232939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46105785 PAW double counting = 81742.34066412 -81345.52447131 entropy T*S EENTRO = 0.01172078 eigenvalues EBANDS = -5196.58076213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54582293 eV energy without entropy = -845.55754371 energy(sigma->0) = -845.54972986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) :-0.6891722E-04 (-0.1812418E-05) number of electron 560.0000385 magnetization augmentation part 41.6223976 magnetization Broyden mixing: rms(total) = 0.30112E-01 rms(broyden)= 0.30112E-01 rms(prec ) = 0.32469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 7.0868 3.3316 2.1159 2.1159 2.5934 2.2579 1.2234 1.6772 1.5597 1.5597 1.1695 1.1695 0.7037 0.7037 0.8952 0.8952 1.0547 1.0547 0.9497 0.9497 0.9570 0.9570 0.7957 0.7957 0.7943 0.7737 0.7737 0.3203 0.3203 0.5991 0.5991 0.4616 0.4216 0.4216 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78027.88797469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46081093 PAW double counting = 81743.08981902 -81346.27340292 entropy T*S EENTRO = 0.01171676 eigenvalues EBANDS = -5196.61515810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54589185 eV energy without entropy = -845.55760861 energy(sigma->0) = -845.54979744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.9289537E-04 (-0.2106999E-06) number of electron 560.0000385 magnetization augmentation part 41.6223858 magnetization Broyden mixing: rms(total) = 0.30259E-01 rms(broyden)= 0.30259E-01 rms(prec ) = 0.32647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 7.1212 3.3491 1.8417 1.8417 2.6024 1.5570 2.2366 1.2251 1.1653 1.1653 1.6085 1.6085 1.5931 0.7042 0.7042 0.8327 0.8327 0.8956 0.8956 1.0662 1.0662 0.9707 0.9707 0.9467 0.9467 0.7891 0.7891 0.7686 0.5676 0.5676 0.5973 0.5973 0.4219 0.4219 0.5100 0.4499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78027.78027232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46078466 PAW double counting = 81743.15016872 -81346.33371382 entropy T*S EENTRO = 0.01170957 eigenvalues EBANDS = -5196.72295870 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54598474 eV energy without entropy = -845.55769432 energy(sigma->0) = -845.54988794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) : 0.1141655E-02 (-0.2678251E-04) number of electron 560.0000385 magnetization augmentation part 41.6224801 magnetization Broyden mixing: rms(total) = 0.26223E-01 rms(broyden)= 0.26222E-01 rms(prec ) = 0.28269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 7.1771 2.5637 3.3424 2.0259 2.0259 2.5337 1.2240 2.2219 1.1671 1.1671 1.7326 1.7326 1.5038 0.6747 0.6747 0.7049 0.7049 0.8064 0.8064 0.9059 0.9059 0.9677 0.9677 1.0580 1.0580 0.9372 0.9372 0.8038 0.8038 0.7736 0.5999 0.5999 0.5210 0.5210 0.4557 0.4220 0.4220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78028.93937101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46384678 PAW double counting = 81738.06442643 -81341.24980017 entropy T*S EENTRO = 0.01183226 eigenvalues EBANDS = -5195.56407452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54484309 eV energy without entropy = -845.55667535 energy(sigma->0) = -845.54878718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4371 total energy-change (2. order) : 0.1676678E-02 (-0.2254296E-03) number of electron 560.0000385 magnetization augmentation part 41.6216310 magnetization Broyden mixing: rms(total) = 0.15761E-01 rms(broyden)= 0.15758E-01 rms(prec ) = 0.17138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 7.1641 2.5805 3.3393 2.0514 2.0514 2.4271 2.3716 1.2240 1.7827 1.7827 1.1674 1.1674 1.2401 1.2401 0.8991 0.8991 0.9649 0.9649 0.9832 0.9685 0.9685 0.7908 0.7908 0.7048 0.7048 0.6683 0.6683 0.7970 0.7638 0.7638 0.6106 0.6106 0.5147 0.4543 0.4227 0.4227 0.4549 0.4549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78030.81965626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46940464 PAW double counting = 81722.65265460 -81325.84219316 entropy T*S EENTRO = 0.01248544 eigenvalues EBANDS = -5193.68415881 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54316641 eV energy without entropy = -845.55565185 energy(sigma->0) = -845.54732822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4805489E-04 (-0.1110633E-03) number of electron 560.0000385 magnetization augmentation part 41.6215987 magnetization Broyden mixing: rms(total) = 0.11934E-01 rms(broyden)= 0.11932E-01 rms(prec ) = 0.13359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 7.2314 2.8171 3.4393 2.1286 2.1286 2.5229 2.3624 1.2239 1.1678 1.1678 1.7215 1.7215 1.2263 1.2263 0.6641 0.6641 0.7049 0.7049 0.7937 0.7937 0.8663 0.8663 0.9018 0.9018 0.9911 0.9911 0.9796 0.8141 0.7993 0.7993 0.6136 0.6136 0.5651 0.5651 0.5720 0.4222 0.4222 0.4536 0.3825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78030.76591547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46887086 PAW double counting = 81718.97356182 -81322.16304760 entropy T*S EENTRO = 0.01252456 eigenvalues EBANDS = -5193.73750579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54321447 eV energy without entropy = -845.55573903 energy(sigma->0) = -845.54738932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3948 total energy-change (2. order) : 0.5155139E-03 (-0.2589132E-04) number of electron 560.0000385 magnetization augmentation part 41.6218464 magnetization Broyden mixing: rms(total) = 0.10155E-01 rms(broyden)= 0.10154E-01 rms(prec ) = 0.11375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 7.5379 3.4212 3.6185 2.2345 2.2345 2.4801 2.4801 1.2239 1.1682 1.1682 1.8661 1.1306 1.1306 0.7477 0.7477 1.2298 1.1066 1.1066 0.7030 0.7030 0.7938 0.7938 0.9088 0.9088 1.0648 1.0648 0.9364 0.9364 0.9094 0.9094 0.6707 0.6707 0.5994 0.5994 0.5890 0.4562 0.4225 0.4225 0.4656 0.4656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78031.90007692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46954807 PAW double counting = 81714.35811465 -81317.54914727 entropy T*S EENTRO = 0.01334790 eigenvalues EBANDS = -5192.60278253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54269895 eV energy without entropy = -845.55604685 energy(sigma->0) = -845.54714825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 4398 total energy-change (2. order) : 0.9394527E-03 (-0.1050538E-03) number of electron 560.0000385 magnetization augmentation part 41.6220939 magnetization Broyden mixing: rms(total) = 0.11279E-01 rms(broyden)= 0.11257E-01 rms(prec ) = 0.12684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 7.6554 3.7844 3.6976 2.2764 2.2764 2.4755 2.4755 2.1755 1.2239 1.1683 1.1683 1.1720 1.1720 1.0760 1.0760 1.1441 1.0911 1.0911 0.7525 0.7525 0.9879 0.9879 0.8649 0.8649 0.8043 0.8043 0.7034 0.7034 0.9356 0.8711 0.7009 0.7009 0.6145 0.6145 0.5140 0.5140 0.4552 0.4223 0.4223 0.4631 0.4631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78034.26421408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47071156 PAW double counting = 81708.64620060 -81311.83892465 entropy T*S EENTRO = 0.01688644 eigenvalues EBANDS = -5190.24071650 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54175950 eV energy without entropy = -845.55864594 energy(sigma->0) = -845.54738831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 4101 total energy-change (2. order) : 0.1157897E-02 (-0.1788092E-03) number of electron 560.0000385 magnetization augmentation part 41.6219223 magnetization Broyden mixing: rms(total) = 0.18305E-01 rms(broyden)= 0.18247E-01 rms(prec ) = 0.21035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 7.6948 3.9439 3.7191 2.2836 2.2836 2.5163 2.5163 2.1074 1.2239 1.1683 1.1683 1.1707 1.1707 1.0695 1.0695 1.1392 1.1042 1.1042 0.9847 0.9847 0.7552 0.7552 0.8618 0.8618 0.7985 0.7985 0.7035 0.7035 0.9466 0.8572 0.7050 0.7050 0.6150 0.6150 0.1480 0.5200 0.5200 0.4558 0.4222 0.4222 0.4568 0.4568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78036.07775385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47293089 PAW double counting = 81703.04428778 -81306.23847905 entropy T*S EENTRO = 0.02269980 eigenvalues EBANDS = -5188.43258431 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54060160 eV energy without entropy = -845.56330140 energy(sigma->0) = -845.54816820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.2877224E-03 (-0.7575663E-04) number of electron 560.0000385 magnetization augmentation part 41.6219395 magnetization Broyden mixing: rms(total) = 0.19385E-01 rms(broyden)= 0.19378E-01 rms(prec ) = 0.22465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 7.6900 3.8881 3.7143 2.2818 2.2818 2.5130 2.5130 2.0891 1.2239 1.1683 1.1683 1.1719 1.1719 1.0723 1.0723 1.1559 1.1064 1.1064 0.7537 0.7537 0.9856 0.9856 0.8653 0.8653 0.7988 0.7988 0.7035 0.7035 0.9397 0.8611 0.7040 0.7040 0.0344 0.6151 0.6151 0.1414 0.5239 0.5239 0.4555 0.4222 0.4222 0.4555 0.4555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78036.33009359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47321061 PAW double counting = 81702.66558275 -81305.85990047 entropy T*S EENTRO = 0.02364973 eigenvalues EBANDS = -5188.18106005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54031388 eV energy without entropy = -845.56396362 energy(sigma->0) = -845.54819713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 2139 total energy-change (2. order) :-0.9776690E-04 (-0.1324161E-05) number of electron 560.0000385 magnetization augmentation part 41.6218754 magnetization Broyden mixing: rms(total) = 0.18011E-01 rms(broyden)= 0.18011E-01 rms(prec ) = 0.20829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 7.6845 3.8570 3.7095 2.2833 2.2833 2.5125 2.5125 2.0607 1.2239 1.1683 1.1683 1.1760 1.1760 1.1824 1.0740 1.0740 1.1062 1.1062 0.9784 0.9784 0.7532 0.7532 0.8671 0.8671 0.7986 0.7986 0.7036 0.7036 0.9353 0.8617 0.1761 0.7112 0.7112 0.6146 0.6146 0.5302 0.5302 0.1368 0.1368 0.4550 0.4548 0.4548 0.4222 0.4222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78036.10650280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47311195 PAW double counting = 81702.60666614 -81305.80088909 entropy T*S EENTRO = 0.02286369 eigenvalues EBANDS = -5188.40395868 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54041165 eV energy without entropy = -845.56327533 energy(sigma->0) = -845.54803288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 2193 total energy-change (2. order) :-0.1200565E-03 (-0.1197552E-05) number of electron 560.0000385 magnetization augmentation part 41.6218643 magnetization Broyden mixing: rms(total) = 0.17177E-01 rms(broyden)= 0.17176E-01 rms(prec ) = 0.19858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 7.6618 3.5111 3.5111 3.6719 2.0979 2.0979 2.5272 2.0394 2.0394 1.1682 1.1682 0.7773 0.7773 0.8924 0.8924 1.0992 1.0992 1.0199 1.0199 1.0396 1.0396 0.2559 0.2559 0.4966 0.4966 0.7943 0.7943 0.7427 0.7427 0.1332 0.4474 0.4474 0.6802 0.6192 0.6192 0.2486 0.3850 0.3850 0.4638 0.4638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78035.99049055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47298359 PAW double counting = 81703.05287874 -81306.24698340 entropy T*S EENTRO = 0.02235145 eigenvalues EBANDS = -5188.51956869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54053170 eV energy without entropy = -845.56288315 energy(sigma->0) = -845.54798219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) :-0.2661378E-03 (-0.3332485E-05) number of electron 560.0000385 magnetization augmentation part 41.6217774 magnetization Broyden mixing: rms(total) = 0.15108E-01 rms(broyden)= 0.15105E-01 rms(prec ) = 0.17441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 7.7077 4.4283 3.7400 2.3483 2.3483 1.9807 1.9807 2.4058 2.2010 1.9333 1.0009 1.0009 1.0390 1.0390 0.6341 0.6341 0.3109 0.3109 1.0390 1.0390 1.0460 1.0460 0.8063 0.8063 0.6357 0.6357 1.0270 1.0270 0.1310 0.8064 0.8064 0.4357 0.4357 0.3793 0.3793 0.6280 0.6280 0.4073 0.5208 0.5208 0.5821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78035.72149221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47277412 PAW double counting = 81705.15841399 -81308.35222894 entropy T*S EENTRO = 0.02110872 eigenvalues EBANDS = -5188.78767067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54079784 eV energy without entropy = -845.56190656 energy(sigma->0) = -845.54783408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 4398 total energy-change (2. order) :-0.7019683E-03 (-0.2338309E-04) number of electron 560.0000385 magnetization augmentation part 41.6215852 magnetization Broyden mixing: rms(total) = 0.10033E-01 rms(broyden)= 0.99937E-02 rms(prec ) = 0.11428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 7.6313 3.0346 3.7212 1.9770 1.9770 2.0845 2.0845 2.5657 2.5657 1.9095 1.2501 1.2501 0.9525 0.9525 0.6328 0.6328 0.6249 0.6249 1.0342 1.0342 1.0480 1.0480 1.0698 1.0698 0.7882 0.7882 0.6384 0.6384 0.7734 0.7734 0.1367 0.4438 0.4438 0.6285 0.6285 0.3630 0.3630 0.6127 0.3997 0.3997 0.5155 0.5155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78034.55113541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47128682 PAW double counting = 81707.33312947 -81310.52627263 entropy T*S EENTRO = 0.01747242 eigenvalues EBANDS = -5189.95427762 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54149981 eV energy without entropy = -845.55897223 energy(sigma->0) = -845.54732395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 4317 total energy-change (2. order) :-0.8304562E-03 (-0.7792549E-04) number of electron 560.0000385 magnetization augmentation part 41.6213937 magnetization Broyden mixing: rms(total) = 0.82824E-02 rms(broyden)= 0.82363E-02 rms(prec ) = 0.92724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 7.7042 3.3273 3.8386 2.2188 2.2188 2.0949 2.0949 2.6050 2.4916 1.9404 1.3844 1.3844 0.9239 0.9239 0.5820 0.5820 0.5957 0.5957 1.0467 1.0467 0.6546 0.6546 0.9873 0.9873 0.7834 0.7834 1.0389 1.0389 0.1286 0.4813 0.4813 0.7767 0.7767 0.4303 0.4303 0.3876 0.3876 0.6493 0.6493 0.4046 0.5951 0.5782 0.5782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78032.49660216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46939965 PAW double counting = 81708.12324359 -81311.31546687 entropy T*S EENTRO = 0.01395093 eigenvalues EBANDS = -5192.00515254 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54233027 eV energy without entropy = -845.55628119 energy(sigma->0) = -845.54698057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4272597E-03 (-0.8510260E-04) number of electron 560.0000385 magnetization augmentation part 41.6216587 magnetization Broyden mixing: rms(total) = 0.92751E-02 rms(broyden)= 0.92699E-02 rms(prec ) = 0.10464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 7.7230 2.9917 3.8317 2.1163 2.1163 2.0514 2.0514 2.7006 2.4414 1.9430 1.4181 1.4181 0.6612 0.6612 0.8861 0.8861 0.6226 0.6226 1.0506 1.0506 0.9794 0.9794 1.0636 1.0636 0.6816 0.6816 0.7976 0.7976 0.5394 0.5394 0.1325 0.4416 0.4416 0.7459 0.7459 0.6545 0.6545 0.3827 0.3827 0.3283 0.6787 0.3992 0.5541 0.5541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78031.74429632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46837940 PAW double counting = 81707.46335964 -81310.65535341 entropy T*S EENTRO = 0.01324776 eigenvalues EBANDS = -5192.75639175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54275753 eV energy without entropy = -845.55600528 energy(sigma->0) = -845.54717344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) :-0.2279234E-03 (-0.1192737E-04) number of electron 560.0000385 magnetization augmentation part 41.6215419 magnetization Broyden mixing: rms(total) = 0.95883E-02 rms(broyden)= 0.95875E-02 rms(prec ) = 0.10882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 19.0093 4.8259 2.7015 2.7015 1.7115 1.7115 1.9746 1.9746 1.0545 1.0545 1.3657 1.3657 1.1418 1.1418 0.7291 0.7291 0.7787 0.7787 0.9126 0.9126 0.7255 0.7255 0.8975 0.8315 0.7314 0.7314 0.6840 0.6840 0.1383 0.1383 0.3939 0.3939 0.6291 0.6291 0.4056 0.4056 0.2877 0.2877 0.4255 0.4255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78031.24328264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46828287 PAW double counting = 81707.46681882 -81310.65857002 entropy T*S EENTRO = 0.01287920 eigenvalues EBANDS = -5193.25741081 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54298545 eV energy without entropy = -845.55586465 energy(sigma->0) = -845.54727852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.4972804E-04 (-0.4866400E-05) number of electron 560.0000385 magnetization augmentation part 41.6215328 magnetization Broyden mixing: rms(total) = 0.95405E-02 rms(broyden)= 0.95404E-02 rms(prec ) = 0.10891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 16.3688 4.9880 2.5406 2.5406 1.1930 1.1930 1.8741 1.8741 1.4000 1.4000 0.9181 0.9181 1.4965 1.4965 1.2358 1.2358 0.9976 0.9976 0.6657 0.6657 0.7403 0.7403 0.8621 0.8621 0.1419 0.2198 0.2198 0.4049 0.4049 0.4203 0.4203 0.6681 0.6681 0.6598 0.6598 0.5163 0.5163 0.6248 0.6248 0.3553 0.4770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78031.11046081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46846765 PAW double counting = 81706.96771567 -81310.15963215 entropy T*S EENTRO = 0.01282975 eigenvalues EBANDS = -5193.39025242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54303518 eV energy without entropy = -845.55586493 energy(sigma->0) = -845.54731176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.3333298E-03 (-0.5971432E-05) number of electron 560.0000385 magnetization augmentation part 41.6214282 magnetization Broyden mixing: rms(total) = 0.10189E-01 rms(broyden)= 0.10189E-01 rms(prec ) = 0.11719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 16.1035 4.9149 1.6102 1.6102 2.3625 2.3625 2.3702 2.3702 1.3350 1.3350 0.8817 0.8817 1.4699 1.4699 1.3463 1.3463 0.6686 0.6686 0.7823 0.7823 0.9234 0.9234 0.6883 0.6883 0.8972 0.8972 0.1337 0.1337 0.3839 0.3839 0.6515 0.6515 0.4669 0.4669 0.5482 0.5482 0.6958 0.6569 0.3151 0.3151 0.4316 0.4316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78030.32305232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46791629 PAW double counting = 81707.34368315 -81310.53528147 entropy T*S EENTRO = 0.01242250 eigenvalues EBANDS = -5194.17735379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54336851 eV energy without entropy = -845.55579100 energy(sigma->0) = -845.54750934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) :-0.3504395E-03 (-0.1292776E-04) number of electron 560.0000385 magnetization augmentation part 41.6214037 magnetization Broyden mixing: rms(total) = 0.11369E-01 rms(broyden)= 0.11369E-01 rms(prec ) = 0.13128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 16.9638 4.9614 2.8974 2.8974 1.9179 1.9179 2.4929 2.0111 1.4404 1.4404 0.9320 0.9320 1.3637 1.3637 1.4149 1.4149 0.6080 0.6080 0.8575 0.8575 0.9313 0.9313 1.0186 0.7135 0.7135 0.8564 0.0953 0.0953 0.3728 0.3728 0.6717 0.6717 0.6375 0.6375 0.5354 0.5354 0.4225 0.4225 0.2616 0.5075 0.5075 0.3541 0.4418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78029.53781343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46732958 PAW double counting = 81706.89239328 -81310.08384172 entropy T*S EENTRO = 0.01216190 eigenvalues EBANDS = -5194.96224569 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54371895 eV energy without entropy = -845.55588084 energy(sigma->0) = -845.54777291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2091037E-03 (-0.9486919E-05) number of electron 560.0000385 magnetization augmentation part 41.6214173 magnetization Broyden mixing: rms(total) = 0.12210E-01 rms(broyden)= 0.12210E-01 rms(prec ) = 0.14130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 17.6357 4.9618 2.9299 2.9299 2.4323 1.4308 1.4308 1.9709 1.3820 1.3820 0.9303 0.9303 1.4138 1.4138 1.3457 1.3457 0.4017 0.8992 0.8992 0.6425 0.6425 1.0481 0.8394 0.8394 0.6918 0.6918 0.8795 0.0651 0.0651 0.7301 0.7301 0.3648 0.3648 0.6432 0.6432 0.5293 0.5293 0.4084 0.4084 0.5210 0.5210 0.4364 0.3664 0.3647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78029.15141803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46729581 PAW double counting = 81707.40236187 -81310.59361461 entropy T*S EENTRO = 0.01205771 eigenvalues EBANDS = -5195.34890794 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54392805 eV energy without entropy = -845.55598576 energy(sigma->0) = -845.54794729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) : 0.4960602E-06 (-0.3031836E-05) number of electron 560.0000385 magnetization augmentation part 41.6214173 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.95112615 -Hartree energ DENC = -78029.16239615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.46726340 PAW double counting = 81707.32650759 -81310.51778550 entropy T*S EENTRO = 0.01205999 eigenvalues EBANDS = -5195.33787402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54392755 eV energy without entropy = -845.55598754 energy(sigma->0) = -845.54794755 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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0.482E+02 -.749E+02 -.146E+03 -.532E+02 0.814E+02 0.145E+03 0.502E+01 -.656E+01 0.539E+00 -.429E-02 -.799E-02 0.179E-01 -.252E+02 0.746E+02 -.161E+03 0.275E+02 -.823E+02 0.161E+03 -.228E+01 0.777E+01 -.352E+00 -.496E-02 0.594E-02 0.277E-01 0.268E+02 -.394E+01 -.197E+03 -.311E+02 0.142E+01 0.203E+03 0.420E+01 0.256E+01 -.650E+01 -.524E-02 -.653E-03 0.251E-01 -.830E+02 -.418E+02 -.160E+03 0.901E+02 0.464E+02 0.161E+03 -.708E+01 -.428E+01 -.140E+01 -.745E-01 -.422E-01 -.752E-02 -.134E+02 0.135E+00 -.183E+03 0.156E+02 -.114E+01 0.188E+03 -.252E+01 0.117E+01 -.665E+01 0.129E-01 -.880E-02 -.369E-01 0.407E+02 -.679E+02 -.191E+03 -.416E+02 0.696E+02 0.195E+03 0.153E+01 -.335E+01 -.522E+01 0.173E-01 -.132E-01 0.290E-01 ----------------------------------------------------------------------------------------------- -.861E+02 -.867E+02 0.416E+02 0.874E-12 -.213E-12 0.637E-11 0.859E+02 0.867E+02 -.436E+02 0.237E+00 -.670E-01 0.212E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.007364 0.078932 0.180282 3.59852 1.21201 7.19910 -0.065817 -0.056236 0.037026 2.95767 0.86561 14.27110 0.024592 0.001687 -0.067026 0.93550 3.87752 3.50982 -0.002039 -0.036990 0.070666 0.86725 3.72603 10.84013 -0.086812 0.410264 -0.407759 3.38170 3.61775 5.35951 -0.004423 0.015665 0.015637 3.33339 3.40205 12.58420 0.094810 0.300833 0.454067 1.21249 6.15458 8.95201 -0.093610 -0.189253 0.291080 3.65594 6.08705 7.18763 -0.013400 0.011084 0.140686 3.13371 5.82287 14.45244 -0.429706 -0.155599 -0.977641 1.06302 8.73520 3.43736 0.002864 -0.001210 0.064449 0.81718 8.54004 10.86348 0.276165 -0.134194 0.026657 3.46113 8.49872 5.35635 -0.011842 -0.034537 0.015016 3.32884 8.18779 12.62631 0.037555 -0.193004 0.091967 6.04509 1.69179 9.06343 0.025579 -0.041015 -0.099114 8.42924 0.96791 7.22369 0.067993 -0.022388 0.002607 7.92537 1.18755 14.44803 -0.062197 -0.012998 0.016302 5.77098 3.59982 3.48316 0.047504 -0.012531 0.093060 5.80366 4.14238 10.80307 -0.240239 0.822375 -0.137966 8.20936 3.39079 5.37960 0.029220 0.032446 0.016318 8.12526 3.44315 12.56081 -0.028654 0.025659 0.021240 6.11699 6.61877 9.02632 -0.065722 -0.052284 0.216091 8.49158 5.89577 7.15046 0.042551 0.033516 0.115696 7.95234 6.39658 15.27706 -0.695374 -0.221800 0.088423 5.84218 8.47711 3.46119 0.040816 0.002768 0.099569 5.70641 9.01642 10.85556 0.386429 -0.669827 0.674860 8.30775 8.28976 5.30811 -0.000421 0.011315 -0.002415 8.15674 8.34275 12.76801 -0.057786 0.005616 0.034741 9.39817 3.77952 15.24415 0.012365 0.011724 0.023373 5.30092 2.10680 15.26578 -0.056064 0.767924 0.437184 5.75923 4.92591 16.80749 0.237551 0.132934 0.499143 0.65333 0.17188 2.42458 -0.010583 -0.006867 -0.016828 0.74994 0.30361 10.27605 -0.116822 0.033744 -0.121912 2.89341 2.36961 6.29161 -0.000547 0.034150 -0.013440 2.96786 1.82972 12.94561 -0.019894 0.071394 0.016413 1.46045 2.64167 2.52413 0.009263 0.028953 -0.026715 1.47769 2.71859 9.72552 -0.022959 -0.161283 -0.125772 4.03057 4.79419 6.27937 0.018631 -0.098182 -0.053410 3.46955 4.30762 13.96704 -0.010840 -0.093608 -0.085581 4.48867 3.03385 4.31613 0.045352 -0.019048 -0.039154 4.32554 3.67707 11.26406 -0.479942 -0.661864 1.323449 2.12600 4.26732 4.55778 -0.059025 0.022658 -0.029513 1.89206 3.96086 12.04437 -0.021057 0.012322 -0.017636 2.56083 0.70821 8.35057 0.047569 -0.003942 -0.063017 1.47338 0.71378 14.92739 -0.051469 -0.010996 0.009501 0.09234 1.43359 7.87808 -0.050009 0.022363 -0.076699 8.73360 2.24938 15.41380 0.020811 0.027118 0.029544 0.45069 5.09392 2.57366 -0.007293 0.002274 -0.010840 0.64666 5.15975 10.10701 -0.227093 0.147750 -0.433393 2.96019 7.25541 6.28748 -0.018047 0.072328 -0.056242 3.66414 6.69696 13.16691 0.008286 0.286335 0.057634 1.57142 7.45479 2.50207 0.005909 -0.015667 -0.022166 1.35941 7.60751 9.65855 -0.026054 0.087828 -0.014138 4.06550 9.69238 6.28906 0.020794 -0.054511 -0.027991 3.64135 9.19485 13.86428 -0.024809 -0.010716 -0.019568 4.59993 7.91068 4.35144 0.036927 0.002753 -0.023489 4.24174 8.50351 11.33393 0.352112 0.149988 -0.380936 2.23129 9.13437 4.50555 -0.044561 0.023596 -0.023755 1.78177 8.44066 12.17435 -0.016970 -0.009465 -0.013389 2.65578 5.64968 8.40041 0.067297 0.022065 -0.107216 0.23574 6.28246 7.66394 -0.029005 0.056459 -0.110814 9.05426 5.28112 15.88519 -0.086904 0.020832 0.043592 5.39286 9.64919 2.45196 0.008420 -0.011487 -0.026472 5.56414 0.80571 10.34677 0.086331 -0.031631 0.186591 7.92117 1.92295 6.01240 -0.027744 0.047733 -0.008673 7.62630 1.95068 13.02318 0.014156 0.006361 -0.007790 6.29447 2.33133 2.54012 -0.011940 0.011889 -0.023779 6.37552 3.18754 9.61375 0.070164 -0.086685 0.119945 8.52188 4.35878 6.64657 -0.007596 -0.112165 -0.083262 8.94325 4.18217 13.72950 0.013973 0.009773 0.016189 9.45771 3.23266 4.35854 0.079484 -0.023731 -0.048713 9.17844 3.20512 11.41567 1.198127 -0.306290 -1.848265 6.93539 3.97313 4.56129 -0.070375 0.017823 -0.035944 6.83873 4.25370 12.05381 -0.013598 0.013214 -0.021825 7.34988 0.97375 8.43341 -0.062008 0.019133 0.023501 6.50956 0.94120 15.25563 -0.110792 0.153433 0.044217 4.90850 1.83569 7.92020 0.037141 0.007235 0.026880 3.83605 1.44471 15.52677 0.133929 -0.010756 0.024852 5.35614 4.78866 2.48025 -0.007582 0.012699 -0.049829 5.68422 5.66589 10.26642 -0.178452 0.074326 -0.378673 8.00619 6.80270 5.89388 -0.030667 0.059190 -0.045911 8.08325 7.00294 13.72777 0.015044 -0.082803 0.118612 6.33458 7.19421 2.52223 0.007799 0.003477 -0.024988 6.27448 8.11851 9.63065 -0.006500 0.085323 -0.125107 8.62408 9.22829 6.60010 0.010437 -0.052890 -0.033280 8.63258 9.53314 13.90343 0.001945 0.044269 0.009412 9.55504 8.15649 4.28762 0.084413 -0.021412 -0.034751 9.08290 8.09782 11.38952 -0.708521 0.284098 1.678799 7.03777 8.88650 4.49301 -0.085110 0.046680 -0.053755 6.71659 8.84576 12.16474 -0.015967 0.018942 -0.015624 7.51958 6.08489 8.43223 0.004812 -0.016251 -0.062185 6.50540 5.60176 15.41073 -0.549720 0.242371 1.052895 5.02470 6.66391 7.83341 -0.030103 0.015520 -0.101055 3.87850 6.02838 15.88789 0.197610 0.827912 1.803949 5.48769 3.31914 16.33286 -0.648187 0.779997 0.023231 5.29097 2.65893 13.70731 -0.038377 -0.060616 0.013590 8.09182 7.60863 16.37713 0.048481 0.006287 0.008740 1.18106 3.56231 15.75815 -0.045321 -0.023989 -0.021297 1.58675 6.31368 14.62079 -0.108823 0.032890 0.103337 6.98318 4.50341 17.85760 0.057302 -0.001084 0.300639 4.73618 5.85790 18.04722 1.748483 -1.588225 -0.382558 0.96103 1.11568 2.52083 0.001983 -0.017306 -0.004666 1.90207 2.92574 1.70741 0.006611 -0.015916 0.010481 0.89076 5.98822 2.57460 0.007398 0.002831 0.001544 2.00258 7.70348 1.66802 -0.001118 -0.010306 0.026579 5.72800 0.84158 2.53904 0.004960 -0.012989 -0.019621 6.67070 2.59686 1.68494 0.003570 -0.011355 0.013049 5.73064 5.71084 2.54542 0.014386 0.013802 0.001125 6.72419 7.44694 1.66909 0.008726 -0.015985 0.021306 5.98734 2.24231 13.15254 -0.027422 -0.011529 -0.006452 0.79490 0.15842 14.49672 -0.045422 -0.018535 -0.013925 7.49107 8.36799 16.28537 0.024530 -0.023514 -0.005329 1.43581 2.61555 15.78694 0.004720 0.033206 -0.008735 1.10616 5.99310 15.40789 -0.103762 0.039570 -0.010446 7.78635 5.02200 18.00433 -0.054785 0.279745 -0.117639 5.10731 5.68153 18.97047 -0.323473 0.164321 -1.514430 3.59388 6.59402 16.72222 0.704837 -1.596231 -2.095220 ----------------------------------------------------------------------------------- total drift: -0.004732 -0.037178 0.062517 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.5439275542 eV energy without entropy= -845.5559875425 energy(sigma->0) = -845.54794755 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.988 0.505 2.125 4 0.627 0.982 0.503 2.113 5 0.623 0.995 0.529 2.146 6 0.619 0.975 0.509 2.103 7 0.603 0.915 0.462 1.979 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.982 0.500 2.110 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.626 0.992 0.521 2.138 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.560 2.231 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.616 0.925 0.449 1.990 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.600 0.896 0.436 1.933 29 0.622 0.951 0.469 2.043 30 0.622 0.960 0.482 2.063 31 0.592 0.812 0.357 1.762 32 1.238 2.973 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.980 0.006 4.222 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.234 2.988 0.006 4.227 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.008 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.238 2.984 0.006 4.228 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.241 2.950 0.006 4.198 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.949 0.007 4.197 77 1.231 3.005 0.005 4.241 78 1.244 2.971 0.008 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.967 0.004 4.200 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.242 2.933 0.006 4.180 93 1.231 3.007 0.005 4.242 94 1.234 2.954 0.007 4.195 95 1.227 2.970 0.004 4.201 96 1.246 2.979 0.011 4.236 97 1.243 2.954 0.011 4.208 98 1.246 2.955 0.011 4.212 99 1.245 2.962 0.011 4.217 100 1.241 2.953 0.010 4.204 101 1.256 2.855 0.009 4.119 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.154 0.006 0.000 0.160 116 0.145 0.005 0.000 0.150 117 0.126 0.004 0.000 0.130 -------------------------------------------------- tot 108.07 238.94 15.96 362.96 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1106.908 User time (sec): 843.183 System time (sec): 263.725 Elapsed time (sec): 1108.296 Maximum memory used (kb): 962872. Average memory used (kb): N/A Minor page faults: 434300 Major page faults: 0 Voluntary context switches: 40774