iterations/neb0_image05_iter59_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 15:59:19 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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.088 0.608- 55 1.63 35 1.64 45 1.64 78 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.68 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.591 0.617- 39 1.61 94 1.63 51 1.64 99 1.64 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.838 0.539- 51 1.61 57 1.62 55 1.63 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.657 0.652- 92 1.61 97 1.64 82 1.67 62 1.68 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.566 0.516 0.707- 95 1.66 92 1.67 100 1.71 94 1.75 101 2.02 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.301 0.185 0.551- 3 1.64 7 1.65 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.355 0.437 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.68 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.406 0.513- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.149 0.072 0.637- 111 0.98 3 1.64 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.659- 17 1.65 29 1.67 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.382 0.688 0.564- 14 1.61 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.63 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.862 0.520- 14 1.63 12 1.64 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.539 0.680- 29 1.66 24 1.68 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.783 0.202 0.556- 21 1.64 17 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.437 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.665 0.107 0.653- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.149 0.662- 30 1.63 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.719 0.587- 28 1.65 24 1.67 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.882 0.979 0.595- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.69 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.668 0.583 0.656- 24 1.61 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.425 0.597 0.675- 10 1.63 31 1.75 95 0.551 0.349 0.694- 30 1.61 31 1.66 96 0.540 0.270 0.583- 110 0.98 30 1.65 97 0.832 0.781 0.699- 112 0.97 24 1.64 98 0.121 0.367 0.673- 113 0.98 29 1.63 99 0.178 0.650 0.631- 114 0.97 10 1.64 100 0.674 0.512 0.764- 115 0.98 31 1.71 101 0.441 0.582 0.770- 116 0.97 117 0.99 31 2.02 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.614 0.226 0.560- 96 0.98 111 0.080 0.014 0.619- 45 0.98 112 0.771 0.859 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.125 0.611 0.662- 99 0.97 115 0.772 0.530 0.759- 100 0.98 116 0.497 0.632 0.797- 101 0.97 117 0.397 0.653 0.745- 101 0.99 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.301859700 0.088009980 0.608471180 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342037860 0.345504780 0.536401140 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.331752380 0.591392850 0.616992840 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344120010 0.837941240 0.539270190 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.810645310 0.124202180 0.617561380 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835907270 0.353893510 0.535938010 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.814669940 0.657492530 0.652411650 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838429080 0.855973790 0.545360620 0.964317830 0.388419620 0.650914200 0.538681100 0.223112420 0.650336940 0.566114530 0.516123110 0.706578080 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300868000 0.185376380 0.551464980 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.355198860 0.436552500 0.594527070 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195668640 0.406474720 0.513477370 0.264636230 0.071637870 0.356300840 0.149356820 0.071648280 0.637385280 0.011309780 0.146078830 0.336132900 0.896776990 0.231658890 0.658809370 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.382153090 0.687849240 0.563744950 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.375286110 0.943991420 0.591356850 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184980530 0.861964920 0.519553610 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922117330 0.538827170 0.679565820 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783251510 0.201791070 0.556316050 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921092270 0.429133990 0.585837180 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703788730 0.436919220 0.514377510 0.756106810 0.098888730 0.359836870 0.665193490 0.107151270 0.652548230 0.505562790 0.187344010 0.337930610 0.391723600 0.149119790 0.662154860 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834907200 0.718923830 0.586611690 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.881869380 0.979039360 0.594660800 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690768260 0.907110990 0.519237380 0.773522520 0.623413830 0.359786520 0.667666930 0.583019910 0.656389600 0.517488120 0.682834440 0.334225970 0.424885860 0.597213670 0.674892340 0.551297670 0.349168730 0.694465640 0.540295230 0.269753650 0.582649340 0.832448880 0.781315300 0.699216810 0.121025740 0.367013630 0.673118610 0.177580040 0.649820870 0.630652260 0.674451850 0.512264670 0.764100290 0.440677000 0.582219970 0.769762470 0.100458740 0.113454070 0.107461230 0.197031780 0.299209550 0.072740640 0.093246940 0.613493230 0.109756190 0.207345730 0.789519700 0.071059290 0.589663470 0.085324850 0.108238540 0.686406930 0.265457860 0.071781510 0.589933780 0.585027150 0.108510550 0.691895640 0.763191920 0.071104820 0.613878840 0.226244080 0.560239110 0.079725470 0.014355770 0.618817880 0.770726230 0.858780490 0.694991660 0.148466620 0.270168360 0.674162060 0.124709810 0.611308290 0.661967420 0.772168900 0.529943100 0.758796630 0.496627720 0.632312310 0.797247830 0.397417570 0.652826950 0.745066330 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) 0.12545864 0.12944061 0.38601512 0.37112779 0.12333916 0.30715086 0.30185970 0.08800998 0.60847118 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34203786 0.34550478 0.53640114 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33175238 0.59139285 0.61699284 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34412001 0.83794124 0.53927019 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81064531 0.12420218 0.61756138 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83590727 0.35389351 0.53593801 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81466994 0.65749253 0.65241165 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83842908 0.85597379 0.54536062 0.96431783 0.38841962 0.65091420 0.53868110 0.22311242 0.65033694 0.56611453 0.51612311 0.70657808 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30086800 0.18537638 0.55146498 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35519886 0.43655250 0.59452707 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19566864 0.40647472 0.51347737 0.26463623 0.07163787 0.35630084 0.14935682 0.07164828 0.63738528 0.01130978 0.14607883 0.33613290 0.89677699 0.23165889 0.65880937 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38215309 0.68784924 0.56374495 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37528611 0.94399142 0.59135685 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18498053 0.86196492 0.51955361 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92211733 0.53882717 0.67956582 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78325151 0.20179107 0.55631605 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92109227 0.42913399 0.58583718 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70378873 0.43691922 0.51437751 0.75610681 0.09888873 0.35983687 0.66519349 0.10715127 0.65254823 0.50556279 0.18734401 0.33793061 0.39172360 0.14911979 0.66215486 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83490720 0.71892383 0.58661169 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88186938 0.97903936 0.59466080 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69076826 0.90711099 0.51923738 0.77352252 0.62341383 0.35978652 0.66766693 0.58301991 0.65638960 0.51748812 0.68283444 0.33422597 0.42488586 0.59721367 0.67489234 0.55129767 0.34916873 0.69446564 0.54029523 0.26975365 0.58264934 0.83244888 0.78131530 0.69921681 0.12102574 0.36701363 0.67311861 0.17758004 0.64982087 0.63065226 0.67445185 0.51226467 0.76410029 0.44067700 0.58221997 0.76976247 0.10045874 0.11345407 0.10746123 0.19703178 0.29920955 0.07274064 0.09324694 0.61349323 0.10975619 0.20734573 0.78951970 0.07105929 0.58966347 0.08532485 0.10823854 0.68640693 0.26545786 0.07178151 0.58993378 0.58502715 0.10851055 0.69189564 0.76319192 0.07110482 0.61387884 0.22624408 0.56023911 0.07972547 0.01435577 0.61881788 0.77072623 0.85878049 0.69499166 0.14846662 0.27016836 0.67416206 0.12470981 0.61130829 0.66196742 0.77216890 0.52994310 0.75879663 0.49662772 0.63231231 0.79724783 0.39741757 0.65282695 0.74506633 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94141751 0.85759741 14.25506809 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.33292636 3.36670914 12.56663426 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23270135 5.76272118 14.45471082 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35321550 8.16516758 12.63384944 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.89918731 1.21026579 14.46803039 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14534793 3.44845161 12.55578420 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.93840459 6.40681761 15.28449136 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.16992125 8.34088252 12.77653409 9.39662152 3.78488507 15.24940959 5.24908102 2.17407882 15.23588572 5.51640114 5.02926874 16.55348515 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.93175407 1.80636677 12.91954508 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.46117136 4.25390726 13.92838995 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90665784 3.96081974 12.02958351 2.57870011 0.69806233 8.34730206 1.45538065 0.69816377 14.93245838 0.11020612 1.42343886 7.87481402 8.73848196 2.25735836 15.43437510 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.72382200 6.70262311 13.20723629 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65690795 9.19855447 13.85411905 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80250948 8.39926201 12.17193572 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98540634 5.25050437 15.92065057 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63225335 1.96631676 13.03319440 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97541783 4.18161892 13.72480599 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85794260 4.25748069 12.05067170 7.36774671 0.96360343 8.43014304 6.48185823 1.04411626 15.28769112 4.92636561 1.82553998 7.91693019 3.81708011 1.45307095 15.51275217 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13560293 7.00542386 13.74295096 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.59321744 9.54007282 13.93152293 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73106697 8.83917976 12.16452718 7.53745096 6.07474385 8.42896346 6.50596022 5.68113257 15.37768550 5.04256984 6.65375729 7.83013907 4.14022378 5.81944111 15.81116178 5.37202091 3.40241184 16.26971878 5.26480962 2.62856589 13.65012229 8.11164827 7.61338630 16.38102768 1.17931354 3.57629826 15.76960740 1.73039674 6.33206250 14.77471934 6.57207465 4.99167087 17.90109708 4.29409770 5.67333770 18.03374882 0.97890211 1.10553276 2.51756731 1.91994071 2.91559360 1.70414444 0.90862802 5.97807435 2.57133290 2.02044314 7.69333260 1.66475431 5.74586954 0.83143264 2.53577788 6.68856878 2.58670633 1.68167425 5.74850353 5.70069176 2.54215044 6.74205252 7.43678629 1.66582097 5.98183186 2.20459471 13.12510259 0.77687049 0.13988722 14.49746727 7.51020302 8.36823190 16.28204221 1.44670625 2.63260695 15.79405301 1.21521230 5.95678360 15.50836089 7.52426086 5.16393515 17.77684463 4.83929942 6.16145349 18.67766704 3.87256398 6.36135471 17.45517556 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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 1360 (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 : 2901 total energy-change (2. order) : 0.4227448E+04 (-0.2387602E+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 = 46143.94542056 -Hartree energ DENC = -76251.62679686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26863063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01190831 eigenvalues EBANDS = -1938.21157751 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.44750154 eV energy without entropy = 4227.43559323 energy(sigma->0) = 4227.44353210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4655845E+04 (-0.4560263E+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 = 46143.94542056 -Hartree energ DENC = -76251.62679686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26863063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01519657 eigenvalues EBANDS = -6594.06011504 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.39774773 eV energy without entropy = -428.41294431 energy(sigma->0) = -428.40281326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140024E+03 (-0.5117375E+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 = 46143.94542056 -Hartree energ DENC = -76251.62679686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26863063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02978933 eigenvalues EBANDS = -7108.07709309 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.40013302 eV energy without entropy = -942.42992235 energy(sigma->0) = -942.41006280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1231793E+02 (-0.1227095E+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 = 46143.94542056 -Hartree energ DENC = -76251.62679686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26863063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02838099 eigenvalues EBANDS = -7120.39360989 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.71805816 eV energy without entropy = -954.74643916 energy(sigma->0) = -954.72751849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4051609E+00 (-0.4046308E+00) number of electron 560.0000091 magnetization augmentation part 51.8890052 magnetization Broyden mixing: rms(total) = 0.81123E+01 rms(broyden)= 0.81067E+01 rms(prec ) = 0.84246E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -76251.62679686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26863063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02791438 eigenvalues EBANDS = -7120.79830422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12321910 eV energy without entropy = -955.15113348 energy(sigma->0) = -955.13252390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080841E+03 (-0.4698495E+02) number of electron 560.0000081 magnetization augmentation part 42.2556516 magnetization Broyden mixing: rms(total) = 0.37445E+01 rms(broyden)= 0.37422E+01 rms(prec ) = 0.37781E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 1.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -77570.66468762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.01796922 PAW double counting = 45833.46449727 -45436.79054855 entropy T*S EENTRO = 0.04361094 eigenvalues EBANDS = -5753.77259625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03916343 eV energy without entropy = -847.08277437 energy(sigma->0) = -847.05370041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5189336E+00 (-0.1470657E+01) number of electron 560.0000080 magnetization augmentation part 41.5647360 magnetization Broyden mixing: rms(total) = 0.14585E+01 rms(broyden)= 0.14582E+01 rms(prec ) = 0.14884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 1.2772 1.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -77792.21369818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.16072957 PAW double counting = 65349.24173008 -64952.24074895 entropy T*S EENTRO = 0.07063513 eigenvalues EBANDS = -5543.20146907 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52022987 eV energy without entropy = -846.59086500 energy(sigma->0) = -846.54377491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.3668869E+00 (-0.1202264E+00) number of electron 560.0000083 magnetization augmentation part 41.7859480 magnetization Broyden mixing: rms(total) = 0.61579E+00 rms(broyden)= 0.61560E+00 rms(prec ) = 0.63848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 1.0655 1.0655 2.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -77904.01808143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.05875736 PAW double counting = 75237.61431619 -74840.64780461 entropy T*S EENTRO = 0.09474390 eigenvalues EBANDS = -5434.91786594 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15334298 eV energy without entropy = -846.24808688 energy(sigma->0) = -846.18492428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) : 0.7974285E-01 (-0.8933531E-01) number of electron 560.0000080 magnetization augmentation part 41.7321271 magnetization Broyden mixing: rms(total) = 0.15797E+00 rms(broyden)= 0.15764E+00 rms(prec ) = 0.17345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.4830 1.0950 1.0950 0.7317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78033.08171450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21804466 PAW double counting = 82223.12407953 -81826.67316605 entropy T*S EENTRO = 0.04042302 eigenvalues EBANDS = -5310.36385835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07360014 eV energy without entropy = -846.11402316 energy(sigma->0) = -846.08707448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.3000754E-01 (-0.2858584E-01) number of electron 560.0000080 magnetization augmentation part 41.6840660 magnetization Broyden mixing: rms(total) = 0.13993E+00 rms(broyden)= 0.13942E+00 rms(prec ) = 0.15471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2198 2.5338 1.1131 1.1131 0.6694 0.6694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78065.37574140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29451446 PAW double counting = 82895.52799084 -82499.12959694 entropy T*S EENTRO = 0.04781927 eigenvalues EBANDS = -5279.07117038 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04359260 eV energy without entropy = -846.09141187 energy(sigma->0) = -846.05953236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.6673335E-02 (-0.7464709E-02) number of electron 560.0000080 magnetization augmentation part 41.6856734 magnetization Broyden mixing: rms(total) = 0.87142E-01 rms(broyden)= 0.86607E-01 rms(prec ) = 0.98041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 2.5424 1.3550 1.0498 0.9000 0.9000 0.4296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78078.42914832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47673534 PAW double counting = 82901.81975802 -82505.38380286 entropy T*S EENTRO = 0.05014641 eigenvalues EBANDS = -5266.23319941 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03691926 eV energy without entropy = -846.08706568 energy(sigma->0) = -846.05363474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1333304E-01 (-0.3242510E-02) number of electron 560.0000079 magnetization augmentation part 41.6810273 magnetization Broyden mixing: rms(total) = 0.70298E-01 rms(broyden)= 0.70065E-01 rms(prec ) = 0.82131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 2.5355 1.5696 0.9985 0.8967 0.8967 0.5164 0.5164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78096.12975245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65373053 PAW double counting = 82565.50446743 -82168.98612136 entropy T*S EENTRO = 0.06826687 eigenvalues EBANDS = -5248.79676879 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.02358622 eV energy without entropy = -846.09185309 energy(sigma->0) = -846.04634185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) : 0.1077474E-01 (-0.1433775E-02) number of electron 560.0000079 magnetization augmentation part 41.6817843 magnetization Broyden mixing: rms(total) = 0.64916E-01 rms(broyden)= 0.64737E-01 rms(prec ) = 0.77421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 2.5601 1.2225 1.2225 1.3473 1.0770 0.6590 0.6590 0.3203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78101.32695044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71146747 PAW double counting = 82449.53438135 -82052.98639669 entropy T*S EENTRO = 0.08334413 eigenvalues EBANDS = -5243.69124886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01281148 eV energy without entropy = -846.09615561 energy(sigma->0) = -846.04059286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3885 total energy-change (2. order) : 0.1457554E-01 (-0.7938499E-03) number of electron 560.0000078 magnetization augmentation part 41.6824544 magnetization Broyden mixing: rms(total) = 0.72115E-01 rms(broyden)= 0.71231E-01 rms(prec ) = 0.91531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0564 2.5574 1.4101 1.4101 1.1324 1.1324 0.5688 0.5688 0.4368 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78108.58311432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77250245 PAW double counting = 82400.67269755 -82004.09800158 entropy T*S EENTRO = 0.10726432 eigenvalues EBANDS = -5236.53217591 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99823594 eV energy without entropy = -846.10550026 energy(sigma->0) = -846.03399071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.3378039E-02 (-0.8579092E-03) number of electron 560.0000078 magnetization augmentation part 41.6830162 magnetization Broyden mixing: rms(total) = 0.60910E-01 rms(broyden)= 0.60896E-01 rms(prec ) = 0.82200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9534 2.5577 1.4078 1.4078 1.1325 1.1325 0.5606 0.5606 0.4563 0.2951 0.0228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78108.73663580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77189885 PAW double counting = 82406.89405411 -82010.32042053 entropy T*S EENTRO = 0.11354404 eigenvalues EBANDS = -5236.37989013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99485790 eV energy without entropy = -846.10840194 energy(sigma->0) = -846.03270592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1213539E-02 (-0.4730956E-04) number of electron 560.0000078 magnetization augmentation part 41.6833348 magnetization Broyden mixing: rms(total) = 0.56013E-01 rms(broyden)= 0.56003E-01 rms(prec ) = 0.77294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8892 2.5583 1.4107 1.4107 1.1325 1.1325 0.5668 0.5668 0.4510 0.2907 0.1437 0.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78108.81557040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77116247 PAW double counting = 82409.46083733 -82012.88793805 entropy T*S EENTRO = 0.11151252 eigenvalues EBANDS = -5236.29866687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99607144 eV energy without entropy = -846.10758396 energy(sigma->0) = -846.03324228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.9264216E-03 (-0.6749813E-05) number of electron 560.0000078 magnetization augmentation part 41.6833396 magnetization Broyden mixing: rms(total) = 0.54764E-01 rms(broyden)= 0.54762E-01 rms(prec ) = 0.75783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 2.5667 1.3012 1.5674 1.5674 1.1243 1.1243 0.7386 0.7386 0.7207 0.4102 0.4102 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78109.08030548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77269244 PAW double counting = 82409.10189048 -82012.52866888 entropy T*S EENTRO = 0.11015314 eigenvalues EBANDS = -5236.03535112 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99699786 eV energy without entropy = -846.10715101 energy(sigma->0) = -846.03371558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4578 total energy-change (2. order) :-0.1275315E-01 ( 0.6993205E-03) number of electron 560.0000080 magnetization augmentation part 41.6841904 magnetization Broyden mixing: rms(total) = 0.50195E-01 rms(broyden)= 0.49865E-01 rms(prec ) = 0.56121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 1.7258 2.5627 2.0446 1.0673 1.0673 1.0076 1.0076 0.8249 0.8249 0.4354 0.4354 0.3957 0.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78121.21434530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83738243 PAW double counting = 82337.69072183 -81941.08870708 entropy T*S EENTRO = 0.06059119 eigenvalues EBANDS = -5223.95798564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00975101 eV energy without entropy = -846.07034220 energy(sigma->0) = -846.02994807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4065 total energy-change (2. order) :-0.3999082E-02 (-0.1625266E-02) number of electron 560.0000080 magnetization augmentation part 41.6836355 magnetization Broyden mixing: rms(total) = 0.50077E-01 rms(broyden)= 0.49833E-01 rms(prec ) = 0.55787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0342 1.9125 2.5757 2.1842 1.0070 1.0070 0.9905 0.9905 0.7981 0.7981 0.5378 0.5378 0.4110 0.4110 0.3174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78128.27214040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87951748 PAW double counting = 82280.42904701 -81883.81793548 entropy T*S EENTRO = 0.05411760 eigenvalues EBANDS = -5216.94894787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01375009 eV energy without entropy = -846.06786770 energy(sigma->0) = -846.03178929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3732 total energy-change (2. order) :-0.3670506E-02 (-0.7936822E-03) number of electron 560.0000080 magnetization augmentation part 41.6843839 magnetization Broyden mixing: rms(total) = 0.52977E-01 rms(broyden)= 0.52965E-01 rms(prec ) = 0.59217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 2.2632 2.5770 2.2605 0.9990 0.9990 1.0721 1.0721 0.9780 0.9780 0.7599 0.7599 0.4340 0.4340 0.4831 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78133.34113878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89841523 PAW double counting = 82261.08327017 -81864.46616332 entropy T*S EENTRO = 0.05258372 eigenvalues EBANDS = -5211.90697918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01742060 eV energy without entropy = -846.07000432 energy(sigma->0) = -846.03494851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4308 total energy-change (2. order) :-0.1069952E-01 (-0.5731562E-03) number of electron 560.0000080 magnetization augmentation part 41.6845273 magnetization Broyden mixing: rms(total) = 0.58779E-01 rms(broyden)= 0.58776E-01 rms(prec ) = 0.66367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 2.1479 2.5825 2.2658 0.9781 0.9781 1.0678 1.0678 0.9756 0.9756 0.7628 0.7628 0.4875 0.4340 0.4340 0.3168 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78138.07639411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90452376 PAW double counting = 82256.28976244 -81859.67487626 entropy T*S EENTRO = 0.05206106 eigenvalues EBANDS = -5207.18578857 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.02812012 eV energy without entropy = -846.08018118 energy(sigma->0) = -846.04547380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.1254664E-01 (-0.1052477E-02) number of electron 560.0000080 magnetization augmentation part 41.6854314 magnetization Broyden mixing: rms(total) = 0.47739E-01 rms(broyden)= 0.47731E-01 rms(prec ) = 0.53666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1035 1.8850 1.8850 2.5211 2.4421 1.0516 1.0516 1.0541 1.0541 1.0454 1.0454 0.7466 0.7466 0.4371 0.4371 0.5399 0.5008 0.3168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78134.26340420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90615478 PAW double counting = 82241.99561191 -81845.37579403 entropy T*S EENTRO = 0.05226321 eigenvalues EBANDS = -5210.99299668 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01557347 eV energy without entropy = -846.06783668 energy(sigma->0) = -846.03299454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4605 total energy-change (2. order) : 0.1022280E-01 (-0.1694407E-02) number of electron 560.0000079 magnetization augmentation part 41.6838679 magnetization Broyden mixing: rms(total) = 0.42178E-01 rms(broyden)= 0.42007E-01 rms(prec ) = 0.49497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 2.3923 2.3923 2.5509 2.5509 1.1627 1.1627 1.2977 1.0428 1.0428 0.8120 0.8120 0.8315 0.8315 0.6026 0.4370 0.4370 0.4909 0.3168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78132.64682076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93497857 PAW double counting = 82213.09990218 -81816.47419861 entropy T*S EENTRO = 0.07567711 eigenvalues EBANDS = -5212.65748072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00535067 eV energy without entropy = -846.08102779 energy(sigma->0) = -846.03057638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4452 total energy-change (2. order) : 0.2038427E-02 (-0.2768111E-02) number of electron 560.0000082 magnetization augmentation part 41.6806071 magnetization Broyden mixing: rms(total) = 0.12638E+00 rms(broyden)= 0.12574E+00 rms(prec ) = 0.15531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 2.4292 2.4292 2.5682 2.5682 1.2447 1.2447 1.1282 1.1282 1.1088 1.1088 0.7933 0.7933 0.6837 0.6837 0.4366 0.4366 0.4730 0.3168 0.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78134.01926744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97777270 PAW double counting = 82195.11121961 -81798.47721042 entropy T*S EENTRO = 0.13701529 eigenvalues EBANDS = -5211.39543354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00331224 eV energy without entropy = -846.14032754 energy(sigma->0) = -846.04898401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.2510017E-01 (-0.6593643E-02) number of electron 560.0000082 magnetization augmentation part 41.6756080 magnetization Broyden mixing: rms(total) = 0.10806E+00 rms(broyden)= 0.10801E+00 rms(prec ) = 0.13248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0968 2.4454 2.4454 2.5848 2.5848 1.2596 1.2596 1.1620 1.1620 1.0832 1.0832 0.7863 0.7863 0.6608 0.6608 0.4366 0.4366 0.4610 0.3168 0.1609 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78136.20613987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00594995 PAW double counting = 82183.79459094 -81787.16126566 entropy T*S EENTRO = 0.11489081 eigenvalues EBANDS = -5209.23903014 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.02841242 eV energy without entropy = -846.14330322 energy(sigma->0) = -846.06670935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.7775548E-02 (-0.1088473E-02) number of electron 560.0000082 magnetization augmentation part 41.6758576 magnetization Broyden mixing: rms(total) = 0.96416E-01 rms(broyden)= 0.96385E-01 rms(prec ) = 0.11650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 2.4291 2.4291 2.5889 2.5889 1.3116 1.3116 1.0980 1.0980 1.0776 1.0776 0.7909 0.7909 0.6577 0.6577 0.4367 0.4367 0.4551 0.3168 0.3681 0.3681 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78136.07232271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00461525 PAW double counting = 82171.98774248 -81775.35323063 entropy T*S EENTRO = 0.10169165 eigenvalues EBANDS = -5209.36727556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03618796 eV energy without entropy = -846.13787961 energy(sigma->0) = -846.07008518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.6410441E-02 (-0.4727783E-04) number of electron 560.0000082 magnetization augmentation part 41.6760015 magnetization Broyden mixing: rms(total) = 0.10482E+00 rms(broyden)= 0.10481E+00 rms(prec ) = 0.12825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 2.4669 2.4669 2.5950 2.5950 1.2833 1.2833 1.1137 1.1137 1.0758 1.0758 0.7934 0.7934 0.6639 0.6639 0.4368 0.4368 0.4618 0.3168 0.3759 0.3759 0.3219 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78136.54574446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00112025 PAW double counting = 82165.46429449 -81768.83044445 entropy T*S EENTRO = 0.11209506 eigenvalues EBANDS = -5208.89368997 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.02977752 eV energy without entropy = -846.14187259 energy(sigma->0) = -846.06714254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5888896E-03 (-0.4360202E-04) number of electron 560.0000082 magnetization augmentation part 41.6758546 magnetization Broyden mixing: rms(total) = 0.10253E+00 rms(broyden)= 0.10253E+00 rms(prec ) = 0.12561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0070 2.4805 2.4805 2.5896 2.5896 1.2509 1.2509 1.1256 1.1256 1.0752 1.0752 0.7856 0.7856 0.4593 0.6727 0.6727 0.4368 0.4368 0.4681 0.3168 0.3923 0.3923 0.2048 0.0940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78136.48901580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00156443 PAW double counting = 82165.91064824 -81769.27678690 entropy T*S EENTRO = 0.11075271 eigenvalues EBANDS = -5208.95012066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03036641 eV energy without entropy = -846.14111912 energy(sigma->0) = -846.06728398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) : 0.5331355E-03 (-0.2256829E-05) number of electron 560.0000082 magnetization augmentation part 41.6759402 magnetization Broyden mixing: rms(total) = 0.10381E+00 rms(broyden)= 0.10381E+00 rms(prec ) = 0.12715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9680 2.4813 2.4813 2.5901 2.5901 1.2507 1.2507 1.1230 1.1230 1.0760 1.0760 0.7856 0.7856 0.4748 0.6732 0.6732 0.4368 0.4368 0.4677 0.3168 0.3924 0.3924 0.2054 0.0743 0.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78136.41969975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00080915 PAW double counting = 82168.38859880 -81771.75455019 entropy T*S EENTRO = 0.11167683 eigenvalues EBANDS = -5209.01925967 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.02983328 eV energy without entropy = -846.14151010 energy(sigma->0) = -846.06705889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2868 total energy-change (2. order) :-0.2960044E-03 (-0.4607686E-05) number of electron 560.0000082 magnetization augmentation part 41.6763172 magnetization Broyden mixing: rms(total) = 0.10408E+00 rms(broyden)= 0.10408E+00 rms(prec ) = 0.12725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 2.4145 2.4145 2.6843 2.5434 1.2647 1.2647 1.0915 1.0915 1.0547 1.0547 0.6798 0.6798 0.7801 0.7801 0.7640 0.6246 0.4645 0.4367 0.4367 0.4385 0.4385 0.3168 0.2687 0.2687 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78136.43437988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99994797 PAW double counting = 82168.76075578 -81772.12622578 entropy T*S EENTRO = 0.11129052 eigenvalues EBANDS = -5209.00410944 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.03012928 eV energy without entropy = -846.14141980 energy(sigma->0) = -846.06722612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4767 total energy-change (2. order) : 0.3202404E-01 ( 0.9539553E-03) number of electron 560.0000083 magnetization augmentation part 41.6766254 magnetization Broyden mixing: rms(total) = 0.11435E+00 rms(broyden)= 0.11429E+00 rms(prec ) = 0.14225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 2.3554 2.3554 2.7661 2.5154 0.9801 0.9801 1.2230 1.2230 1.1089 1.1089 1.0640 1.0640 0.7559 0.7559 0.7779 0.6277 0.5104 0.5104 0.4368 0.4368 0.4714 0.3168 0.2994 0.2994 0.2180 0.2180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78139.07577688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99972977 PAW double counting = 82159.99945201 -81763.36359263 entropy T*S EENTRO = 0.13893491 eigenvalues EBANDS = -5206.35944398 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99810524 eV energy without entropy = -846.13704015 energy(sigma->0) = -846.04441688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4671971E-03 (-0.3883300E-03) number of electron 560.0000082 magnetization augmentation part 41.6772977 magnetization Broyden mixing: rms(total) = 0.11105E+00 rms(broyden)= 0.11104E+00 rms(prec ) = 0.13984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 2.2419 2.2419 2.7799 2.5330 1.2626 1.2626 1.2046 1.2046 1.1150 1.1150 1.0619 1.0619 0.7534 0.7534 0.7709 0.5790 0.5790 0.6317 0.4369 0.4369 0.4690 0.3168 0.3354 0.3354 0.2708 0.2708 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78139.75948502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00443247 PAW double counting = 82154.72349281 -81758.08573850 entropy T*S EENTRO = 0.13986069 eigenvalues EBANDS = -5205.68372645 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99857244 eV energy without entropy = -846.13843313 energy(sigma->0) = -846.04519267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4533 total energy-change (2. order) : 0.1875973E-01 (-0.3254773E-02) number of electron 560.0000080 magnetization augmentation part 41.6763526 magnetization Broyden mixing: rms(total) = 0.51284E-01 rms(broyden)= 0.50836E-01 rms(prec ) = 0.59093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 2.6689 2.6689 1.8823 1.8823 1.7962 1.7962 1.1387 1.1387 1.1338 1.1338 1.0082 1.0082 0.7663 0.7663 0.7999 0.7999 0.8086 0.5215 0.5215 0.4378 0.4378 0.3422 0.3422 0.3924 0.3924 0.3168 0.2626 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78141.73444934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00619219 PAW double counting = 82150.68280969 -81754.04497369 entropy T*S EENTRO = 0.13644874 eigenvalues EBANDS = -5203.68843184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97981271 eV energy without entropy = -846.11626144 energy(sigma->0) = -846.02529562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.5803456E-02 (-0.5188061E-02) number of electron 560.0000078 magnetization augmentation part 41.6764835 magnetization Broyden mixing: rms(total) = 0.47589E-01 rms(broyden)= 0.46783E-01 rms(prec ) = 0.62376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 2.7819 2.6082 1.9157 1.9157 1.8214 1.8214 1.1596 1.1596 1.1603 1.1603 1.0795 1.0795 0.9080 0.9080 0.8825 0.8825 0.6625 0.6625 0.6395 0.4368 0.4368 0.4923 0.4923 0.3383 0.3383 0.3169 0.3033 0.2743 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78145.36420867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99679704 PAW double counting = 82142.09862276 -81745.45857341 entropy T*S EENTRO = 0.13257287 eigenvalues EBANDS = -5200.05341830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.98561616 eV energy without entropy = -846.11818903 energy(sigma->0) = -846.02980712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2068762E-01 (-0.5043898E-02) number of electron 560.0000077 magnetization augmentation part 41.6799701 magnetization Broyden mixing: rms(total) = 0.93213E-01 rms(broyden)= 0.93116E-01 rms(prec ) = 0.10838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 2.9628 2.5689 1.9436 1.9436 1.6927 1.6927 1.3102 1.3102 1.2344 1.2344 1.0169 1.0169 0.9058 0.9058 0.8949 0.7243 0.7243 0.6941 0.6941 0.3388 0.3388 0.4368 0.4368 0.4514 0.4514 0.3168 0.3887 0.3887 0.2697 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78153.46876567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99875344 PAW double counting = 82155.30883327 -81758.66488165 entropy T*S EENTRO = 0.12412636 eigenvalues EBANDS = -5191.96696109 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00630378 eV energy without entropy = -846.13043014 energy(sigma->0) = -846.04767923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.9324282E-02 (-0.5517724E-03) number of electron 560.0000078 magnetization augmentation part 41.6820435 magnetization Broyden mixing: rms(total) = 0.73040E-01 rms(broyden)= 0.72998E-01 rms(prec ) = 0.81341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9723 3.0006 2.5558 1.9553 1.9553 1.6134 1.6134 1.2816 1.2816 1.2031 1.2031 1.0435 1.0435 1.0030 1.0030 0.8838 0.7279 0.7279 0.7594 0.5457 0.5457 0.4369 0.4369 0.5223 0.5223 0.4773 0.3402 0.3402 0.3172 0.3152 0.2719 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78157.54365233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98762005 PAW double counting = 82166.30887935 -81769.66240925 entropy T*S EENTRO = 0.09634854 eigenvalues EBANDS = -5187.86500597 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01562806 eV energy without entropy = -846.11197660 energy(sigma->0) = -846.04774424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7360185E-02 (-0.1479538E-03) number of electron 560.0000077 magnetization augmentation part 41.6818267 magnetization Broyden mixing: rms(total) = 0.92144E-01 rms(broyden)= 0.92122E-01 rms(prec ) = 0.10621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 3.0632 2.5348 1.9635 1.9635 1.6119 1.6119 1.5614 1.5614 1.3704 0.9702 0.9702 0.9626 0.9626 1.0771 1.0071 0.7796 0.7796 0.6563 0.6563 0.6842 0.6842 0.4369 0.4369 0.3393 0.3393 0.4654 0.4654 0.4307 0.3168 0.3421 0.2708 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78157.79337231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99536242 PAW double counting = 82160.09988947 -81763.45284194 entropy T*S EENTRO = 0.12042596 eigenvalues EBANDS = -5187.64032303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00826788 eV energy without entropy = -846.12869383 energy(sigma->0) = -846.04840986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3885 total energy-change (2. order) : 0.1179295E-01 (-0.6738925E-03) number of electron 560.0000077 magnetization augmentation part 41.6810280 magnetization Broyden mixing: rms(total) = 0.78683E-01 rms(broyden)= 0.78665E-01 rms(prec ) = 0.93077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0039 3.4604 2.5301 1.9625 1.9625 1.6338 1.6338 1.6335 1.6335 1.2079 1.2079 0.9468 0.9468 1.1128 1.1128 0.8073 0.8073 0.8894 0.8894 0.6841 0.6841 0.6264 0.6264 0.4920 0.4920 0.4372 0.4372 0.4573 0.3395 0.3395 0.3168 0.3330 0.2713 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78159.12152067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00347726 PAW double counting = 82179.57102997 -81782.92397637 entropy T*S EENTRO = 0.13090908 eigenvalues EBANDS = -5186.31898575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99647493 eV energy without entropy = -846.12738401 energy(sigma->0) = -846.04011129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 4713 total energy-change (2. order) : 0.2016181E-02 (-0.1045176E-01) number of electron 560.0000081 magnetization augmentation part 41.6812068 magnetization Broyden mixing: rms(total) = 0.55616E-01 rms(broyden)= 0.54518E-01 rms(prec ) = 0.74355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 3.5122 2.4937 1.9595 1.9595 1.6340 1.6340 1.4447 1.4447 1.1619 1.1619 0.9723 0.9723 1.1828 1.1828 0.8721 0.8721 0.9136 0.9136 0.7469 0.7469 0.5493 0.5493 0.5135 0.5135 0.4376 0.4376 0.4621 0.3396 0.3396 0.3168 0.3242 0.3242 0.2703 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78160.53393159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00994578 PAW double counting = 82191.61366947 -81794.96392598 entropy T*S EENTRO = 0.14297915 eigenvalues EBANDS = -5184.92578714 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99445875 eV energy without entropy = -846.13743790 energy(sigma->0) = -846.04211847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4596187E-02 (-0.1281607E-02) number of electron 560.0000082 magnetization augmentation part 41.6798048 magnetization Broyden mixing: rms(total) = 0.68008E-01 rms(broyden)= 0.67903E-01 rms(prec ) = 0.92977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 3.5904 1.9670 1.9670 2.4942 1.6205 1.6205 1.5838 1.1603 1.1603 1.2316 1.2316 1.2616 0.9751 0.9751 0.8686 0.8686 0.8880 0.8880 0.7593 0.7593 0.5294 0.5294 0.5034 0.5034 0.4373 0.4373 0.4560 0.3818 0.3818 0.3394 0.3394 0.3168 0.3331 0.2713 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78160.34735749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01656367 PAW double counting = 82192.14489963 -81795.49613057 entropy T*S EENTRO = 0.14388713 eigenvalues EBANDS = -5185.12350885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99905494 eV energy without entropy = -846.14294207 energy(sigma->0) = -846.04701732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.8926659E-02 (-0.1134812E-02) number of electron 560.0000080 magnetization augmentation part 41.6793516 magnetization Broyden mixing: rms(total) = 0.35814E-01 rms(broyden)= 0.35648E-01 rms(prec ) = 0.46090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9920 3.8876 2.4745 1.9256 1.9256 1.7057 1.7057 1.9818 1.1966 1.1966 0.9716 0.9716 1.1800 1.1800 1.1638 1.0044 1.0044 0.8010 0.8010 0.6250 0.6250 0.7047 0.7047 0.6738 0.6738 0.5231 0.5231 0.4372 0.4372 0.3395 0.3395 0.4523 0.4372 0.3168 0.3371 0.2710 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78161.49508759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01836279 PAW double counting = 82192.01453209 -81795.36580180 entropy T*S EENTRO = 0.14141451 eigenvalues EBANDS = -5183.96613983 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99012828 eV energy without entropy = -846.13154279 energy(sigma->0) = -846.03726645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 4488 total energy-change (2. order) :-0.8302290E-02 (-0.1076155E-02) number of electron 560.0000082 magnetization augmentation part 41.6799089 magnetization Broyden mixing: rms(total) = 0.68938E-01 rms(broyden)= 0.68842E-01 rms(prec ) = 0.93008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0035 4.3531 1.9305 1.9305 2.4822 2.3062 1.6907 1.6907 1.2312 1.2312 0.9889 0.9889 1.3728 0.9949 0.9949 1.0867 1.0867 0.7575 0.7575 0.8580 0.8580 0.7207 0.7207 0.5428 0.5428 0.5766 0.5766 0.4372 0.4372 0.3395 0.3395 0.4537 0.3885 0.3517 0.3168 0.3111 0.2712 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78161.21084642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01865403 PAW double counting = 82196.48506503 -81799.83504518 entropy T*S EENTRO = 0.14274459 eigenvalues EBANDS = -5184.26159419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99843057 eV energy without entropy = -846.14117516 energy(sigma->0) = -846.04601210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.6786365E-02 (-0.5895174E-03) number of electron 560.0000081 magnetization augmentation part 41.6796780 magnetization Broyden mixing: rms(total) = 0.43156E-01 rms(broyden)= 0.43102E-01 rms(prec ) = 0.57684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 4.5963 2.4916 1.9406 1.9406 2.2108 1.6672 1.6672 1.2504 1.2504 1.0032 1.0032 1.1977 1.1977 1.1762 1.1762 0.9828 0.7702 0.7702 0.8535 0.8535 0.7032 0.7032 0.5298 0.5298 0.6199 0.6199 0.3395 0.3395 0.4383 0.4383 0.4320 0.4320 0.4588 0.4588 0.3168 0.3358 0.2711 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78162.75370915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01905472 PAW double counting = 82205.09212498 -81808.43969037 entropy T*S EENTRO = 0.14050470 eigenvalues EBANDS = -5182.71252062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99164420 eV energy without entropy = -846.13214890 energy(sigma->0) = -846.03847910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.4982044E-03 (-0.2553362E-03) number of electron 560.0000080 magnetization augmentation part 41.6799351 magnetization Broyden mixing: rms(total) = 0.32007E-01 rms(broyden)= 0.31936E-01 rms(prec ) = 0.42301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 4.6614 1.9469 1.9469 2.4781 2.2876 1.6563 1.6563 1.2725 1.2725 1.0223 1.0223 1.1279 1.1279 1.1698 1.1698 0.9431 0.8480 0.8480 0.7502 0.7502 0.7186 0.7186 0.6229 0.6229 0.5383 0.5383 0.4372 0.4372 0.4640 0.4640 0.3395 0.3395 0.4572 0.4508 0.3168 0.3365 0.2710 0.2133 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78163.62852285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02277250 PAW double counting = 82208.56990950 -81811.91847446 entropy T*S EENTRO = 0.13907391 eigenvalues EBANDS = -5181.83849615 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99114600 eV energy without entropy = -846.13021991 energy(sigma->0) = -846.03750397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 4056 total energy-change (2. order) : 0.6113793E-03 (-0.1551624E-03) number of electron 560.0000080 magnetization augmentation part 41.6786949 magnetization Broyden mixing: rms(total) = 0.14320E-01 rms(broyden)= 0.14168E-01 rms(prec ) = 0.18977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 4.8327 1.9577 1.9577 2.5246 2.3099 1.6368 1.6368 1.3229 1.3229 1.4813 1.0769 1.0769 1.0386 1.0386 1.0531 1.0531 0.7115 0.7115 0.8070 0.8070 0.8240 0.8240 0.6659 0.6659 0.5408 0.5408 0.5936 0.5936 0.3395 0.3395 0.4371 0.4371 0.4618 0.4618 0.4428 0.4428 0.3168 0.3354 0.2711 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78164.28473094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02642115 PAW double counting = 82203.77907833 -81807.13020869 entropy T*S EENTRO = 0.13888775 eigenvalues EBANDS = -5181.18257378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99053462 eV energy without entropy = -846.12942237 energy(sigma->0) = -846.03683054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 4164 total energy-change (2. order) :-0.6969395E-03 (-0.4862597E-03) number of electron 560.0000079 magnetization augmentation part 41.6790979 magnetization Broyden mixing: rms(total) = 0.19850E-01 rms(broyden)= 0.19572E-01 rms(prec ) = 0.23568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0413 5.2638 1.9680 1.9680 2.4520 2.2754 2.2754 1.6242 1.6242 1.5363 1.5363 1.0948 1.0948 0.9314 0.9314 1.0969 1.0369 0.9333 0.9333 0.8078 0.8078 0.8559 0.6954 0.6954 0.7382 0.7382 0.5672 0.5672 0.5688 0.5688 0.3395 0.3395 0.4370 0.4370 0.4611 0.4611 0.4480 0.4480 0.3168 0.3353 0.2711 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78164.91964640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02114263 PAW double counting = 82199.99556093 -81803.34606605 entropy T*S EENTRO = 0.13758003 eigenvalues EBANDS = -5180.54239425 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99123156 eV energy without entropy = -846.12881159 energy(sigma->0) = -846.03709157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 3903 total energy-change (2. order) :-0.2428906E-02 (-0.3097477E-03) number of electron 560.0000078 magnetization augmentation part 41.6795949 magnetization Broyden mixing: rms(total) = 0.38888E-01 rms(broyden)= 0.38799E-01 rms(prec ) = 0.49300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0368 5.5652 1.9697 1.9697 1.6235 1.6235 2.4664 2.2322 2.2322 1.5562 1.5562 1.0999 1.0999 0.9585 0.9585 0.9578 0.9578 1.0567 1.0567 0.8243 0.8243 0.7076 0.7076 0.8025 0.8025 0.6079 0.6079 0.5364 0.5364 0.6365 0.3395 0.3395 0.4370 0.4370 0.4584 0.4584 0.4725 0.4725 0.4605 0.3168 0.3353 0.2711 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78166.05941643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02142542 PAW double counting = 82203.25991929 -81806.61075739 entropy T*S EENTRO = 0.13726084 eigenvalues EBANDS = -5179.40468375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99366047 eV energy without entropy = -846.13092131 energy(sigma->0) = -846.03941408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.8162324E-03 (-0.9102686E-04) number of electron 560.0000078 magnetization augmentation part 41.6794134 magnetization Broyden mixing: rms(total) = 0.34842E-01 rms(broyden)= 0.34841E-01 rms(prec ) = 0.43462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0367 5.7529 1.9703 1.9703 2.5118 1.6237 1.6237 2.2869 2.2869 1.5346 1.5346 1.1171 1.1171 0.9807 0.9807 0.9461 0.9461 1.0316 1.0316 0.9743 0.8520 0.8520 0.6664 0.6664 0.6736 0.6736 0.6144 0.6144 0.5564 0.5564 0.5615 0.5615 0.3395 0.3395 0.4370 0.4370 0.4633 0.4633 0.4457 0.4457 0.3168 0.3353 0.2711 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78166.54625655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02224324 PAW double counting = 82205.39843801 -81808.75085055 entropy T*S EENTRO = 0.13794988 eigenvalues EBANDS = -5178.91695983 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99284423 eV energy without entropy = -846.13079412 energy(sigma->0) = -846.03882753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6883612E-03 (-0.2592451E-04) number of electron 560.0000078 magnetization augmentation part 41.6794636 magnetization Broyden mixing: rms(total) = 0.38501E-01 rms(broyden)= 0.38497E-01 rms(prec ) = 0.48901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 6.0339 1.9689 1.9689 2.4910 2.4910 2.3017 1.6238 1.6238 1.5909 1.5909 1.0185 1.0185 1.1037 1.1037 1.0854 1.0854 0.7979 0.7979 0.8912 0.8912 0.8788 0.8788 0.9201 0.7000 0.7000 0.5505 0.5505 0.6530 0.6530 0.5999 0.5999 0.3395 0.3395 0.5628 0.4370 0.4370 0.4630 0.4630 0.4554 0.4554 0.3168 0.3353 0.2711 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78166.94556964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02166256 PAW double counting = 82203.96861760 -81807.32138569 entropy T*S EENTRO = 0.13791249 eigenvalues EBANDS = -5178.51736146 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99353260 eV energy without entropy = -846.13144508 energy(sigma->0) = -846.03950342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1963479E-02 (-0.2370568E-03) number of electron 560.0000079 magnetization augmentation part 41.6797156 magnetization Broyden mixing: rms(total) = 0.17601E-01 rms(broyden)= 0.17488E-01 rms(prec ) = 0.21377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0575 6.6893 2.7047 2.0879 2.0879 1.4382 1.4382 1.9972 1.6293 1.6293 1.2083 1.2083 0.9566 0.9566 1.1034 1.1034 0.8635 0.8635 1.0058 0.8812 0.8812 0.8035 0.7429 0.7429 0.6189 0.6189 0.3073 0.3073 0.4737 0.4737 0.5334 0.5334 0.5844 0.4674 0.4674 0.2221 0.2680 0.2680 0.3621 0.3621 0.4097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78166.94881631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01910858 PAW double counting = 82205.03252596 -81808.38533092 entropy T*S EENTRO = 0.13922702 eigenvalues EBANDS = -5178.51087499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99156912 eV energy without entropy = -846.13079614 energy(sigma->0) = -846.03797812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 4470 total energy-change (2. order) :-0.7977091E-03 (-0.5824746E-03) number of electron 560.0000080 magnetization augmentation part 41.6795082 magnetization Broyden mixing: rms(total) = 0.21938E-01 rms(broyden)= 0.21572E-01 rms(prec ) = 0.28936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 6.7395 2.2022 2.2022 2.7573 1.4732 1.4732 1.5720 1.5720 1.2923 1.2923 1.4141 1.4141 1.1779 1.1779 0.9605 0.9605 0.8587 0.8587 0.8890 0.8890 0.7896 0.7896 0.6434 0.6434 0.2683 0.2683 0.5999 0.5999 0.3861 0.3861 0.6045 0.6045 0.6170 0.4833 0.4833 0.2226 0.2699 0.2699 0.4566 0.3694 0.3694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78166.87978645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02089295 PAW double counting = 82205.31613807 -81808.66968367 entropy T*S EENTRO = 0.14152250 eigenvalues EBANDS = -5178.58404178 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99236682 eV energy without entropy = -846.13388933 energy(sigma->0) = -846.03954099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.6780602E-03 (-0.4584286E-03) number of electron 560.0000079 magnetization augmentation part 41.6793556 magnetization Broyden mixing: rms(total) = 0.71038E-02 rms(broyden)= 0.68416E-02 rms(prec ) = 0.83527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0781 6.9996 2.4629 2.4629 2.8500 1.3337 1.3337 1.7220 1.7220 1.4636 1.4636 1.3212 1.3212 0.9734 0.9734 0.8436 0.8436 1.0870 1.0870 0.9056 0.9056 0.9461 0.7370 0.7370 0.7751 0.7751 0.2786 0.2786 0.6023 0.6023 0.6170 0.6170 0.3842 0.3842 0.5843 0.4830 0.4830 0.2193 0.2644 0.2644 0.4545 0.3595 0.3595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78167.19659744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02163714 PAW double counting = 82204.26076369 -81807.61443849 entropy T*S EENTRO = 0.14011415 eigenvalues EBANDS = -5178.26575937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99168876 eV energy without entropy = -846.13180292 energy(sigma->0) = -846.03839348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2166677E-03 (-0.1091274E-03) number of electron 560.0000080 magnetization augmentation part 41.6792887 magnetization Broyden mixing: rms(total) = 0.88786E-02 rms(broyden)= 0.88239E-02 rms(prec ) = 0.11700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0876 7.1196 2.4104 2.4104 2.8614 1.4770 1.4770 2.0492 2.0492 1.4831 1.4831 1.3359 1.3359 0.9658 0.9658 1.0795 1.0795 0.8175 0.8175 0.9168 0.9168 0.8184 0.8184 0.8139 0.8139 0.8040 0.5972 0.5972 0.4613 0.4613 0.5718 0.5718 0.3192 0.3192 0.2358 0.2435 0.2435 0.3209 0.3209 0.4583 0.4583 0.5482 0.4582 0.4582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78167.05851432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02280916 PAW double counting = 82206.10721277 -81809.46160860 entropy T*S EENTRO = 0.14061073 eigenvalues EBANDS = -5178.40500674 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99190543 eV energy without entropy = -846.13251617 energy(sigma->0) = -846.03877568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 3678 total energy-change (2. order) :-0.5800014E-03 (-0.6366386E-04) number of electron 560.0000080 magnetization augmentation part 41.6791842 magnetization Broyden mixing: rms(total) = 0.21255E-01 rms(broyden)= 0.21205E-01 rms(prec ) = 0.28201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 7.2430 3.7097 3.7097 2.8872 2.0217 2.0217 1.3585 1.3585 1.4585 1.4585 1.3699 1.3699 0.9507 0.9507 1.0367 1.0367 0.7644 0.7644 0.9461 0.9461 0.9051 0.9051 0.7915 0.7915 0.8038 0.5739 0.5739 0.6091 0.6091 0.0875 0.6048 0.6048 0.3729 0.3729 0.2012 0.2568 0.2859 0.2859 0.5697 0.4945 0.4945 0.4596 0.4107 0.4107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78166.87516678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02380569 PAW double counting = 82207.58228232 -81810.93696537 entropy T*S EENTRO = 0.14107212 eigenvalues EBANDS = -5178.59010497 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99248543 eV energy without entropy = -846.13355756 energy(sigma->0) = -846.03950947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.6560942E-03 (-0.5141976E-04) number of electron 560.0000080 magnetization augmentation part 41.6791649 magnetization Broyden mixing: rms(total) = 0.97488E-02 rms(broyden)= 0.97050E-02 rms(prec ) = 0.12866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0903 7.1092 2.6104 2.6104 2.7825 2.1798 1.9662 1.9662 1.4176 1.4176 1.2695 1.2695 0.8947 0.8947 0.8974 0.8974 1.0402 0.5925 0.5925 0.8562 0.8562 0.2281 0.2281 0.4443 0.4443 0.7908 0.7908 0.6137 0.6137 0.5643 0.5643 0.2295 0.2295 0.2226 0.6275 0.6275 0.3190 0.3650 0.5066 0.5066 0.5733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78167.06525126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02368262 PAW double counting = 82206.34037962 -81809.69533698 entropy T*S EENTRO = 0.14052702 eigenvalues EBANDS = -5178.39842192 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99182934 eV energy without entropy = -846.13235636 energy(sigma->0) = -846.03867168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.3435664E-05 (-0.2385807E-04) number of electron 560.0000079 magnetization augmentation part 41.6789721 magnetization Broyden mixing: rms(total) = 0.38196E-02 rms(broyden)= 0.37380E-02 rms(prec ) = 0.48420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 7.4497 2.5935 2.5935 3.0547 2.3462 1.8552 1.8552 1.4333 1.4333 1.2670 1.2670 0.9454 0.9454 1.1139 1.1139 1.1809 0.8806 0.8806 0.7114 0.7114 0.5484 0.5484 0.1617 0.1617 0.7693 0.7693 0.5122 0.5122 0.5977 0.5977 0.6109 0.6109 0.2329 0.2329 0.6455 0.2239 0.4676 0.4676 0.3304 0.3522 0.5710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78167.18450863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02475866 PAW double counting = 82204.73591078 -81808.09131447 entropy T*S EENTRO = 0.14050220 eigenvalues EBANDS = -5178.27976600 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99182590 eV energy without entropy = -846.13232811 energy(sigma->0) = -846.03865997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 2886 total energy-change (2. order) :-0.5950528E-04 (-0.4318739E-05) number of electron 560.0000079 magnetization augmentation part 41.6789728 magnetization Broyden mixing: rms(total) = 0.34562E-02 rms(broyden)= 0.34509E-02 rms(prec ) = 0.44460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 7.5964 2.6334 2.6334 3.1165 2.4077 1.9959 1.9959 1.3954 1.3954 1.2712 1.2712 0.9784 0.9784 1.0875 1.0875 0.9903 0.9903 1.1814 0.7348 0.7348 0.5720 0.5720 0.7791 0.7791 0.1629 0.1629 0.5954 0.5954 0.6075 0.6075 0.6466 0.6006 0.3939 0.3939 0.4701 0.4701 0.2790 0.2790 0.2190 0.3421 0.3421 0.3850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78167.24611532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02448948 PAW double counting = 82205.50309274 -81808.85860898 entropy T*S EENTRO = 0.14049173 eigenvalues EBANDS = -5178.21782660 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99188541 eV energy without entropy = -846.13237714 energy(sigma->0) = -846.03871599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1203434E-04 (-0.6579719E-06) number of electron 560.0000079 magnetization augmentation part 41.6789722 magnetization Broyden mixing: rms(total) = 0.33548E-02 rms(broyden)= 0.33546E-02 rms(prec ) = 0.44555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 7.6195 3.8208 2.6160 2.6160 2.5992 1.4527 1.4527 1.7145 1.7145 1.3428 1.3428 1.3343 1.3343 0.9000 0.9000 1.1485 0.8453 0.8453 0.7483 0.7483 0.5861 0.5861 0.8353 0.8353 0.4597 0.4597 0.1715 0.1715 0.6541 0.6541 0.6529 0.6529 0.6650 0.5729 0.5729 0.2452 0.2452 0.2299 0.5655 0.4655 0.4655 0.3431 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78167.28183788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02449005 PAW double counting = 82205.70812657 -81809.06373632 entropy T*S EENTRO = 0.14050360 eigenvalues EBANDS = -5178.18203502 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99189744 eV energy without entropy = -846.13240105 energy(sigma->0) = -846.03873198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1158183E-04 (-0.5591460E-05) number of electron 560.0000079 magnetization augmentation part 41.6789780 magnetization Broyden mixing: rms(total) = 0.15830E-02 rms(broyden)= 0.15328E-02 rms(prec ) = 0.16769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 7.7049 3.5022 2.5440 2.5440 2.6860 1.8735 1.8735 1.4104 1.4104 1.4610 1.4610 1.2751 1.2751 0.8938 0.8938 1.2339 1.2339 0.8160 0.8160 0.7607 0.7607 0.9426 0.5852 0.5852 0.5068 0.5068 0.1965 0.1965 0.7589 0.7589 0.6355 0.6355 0.6294 0.6294 0.5532 0.5532 0.2330 0.2330 0.2162 0.4484 0.4484 0.5355 0.3183 0.3658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78167.35811521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02422264 PAW double counting = 82205.39725848 -81808.75278686 entropy T*S EENTRO = 0.14030302 eigenvalues EBANDS = -5178.10535949 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99188586 eV energy without entropy = -846.13218889 energy(sigma->0) = -846.03865354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.7469287E-05 (-0.1745693E-05) number of electron 560.0000079 magnetization augmentation part 41.6789780 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.94542056 -Hartree energ DENC = -78167.35888153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02447808 PAW double counting = 82205.00176087 -81808.35707178 entropy T*S EENTRO = 0.14039794 eigenvalues EBANDS = -5178.10516846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99189333 eV energy without entropy = -846.13229127 energy(sigma->0) = -846.03869264 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.012617 0.081086 -0.005370 3.61639 1.20186 7.19583 -0.064152 -0.047330 0.007516 2.94142 0.85760 14.25507 -0.121549 -0.207303 0.176046 0.95336 3.86737 3.50655 -0.031375 0.005294 0.100041 0.88511 3.71588 10.83686 -0.246926 0.396531 -0.838127 3.39957 3.60760 5.35624 0.013824 0.010830 0.066338 3.33293 3.36671 12.56663 0.307893 0.287496 -0.255428 1.23036 6.14443 8.94875 -0.069504 -0.166230 0.137783 3.67381 6.07690 7.18436 -0.000193 0.012850 0.118930 3.23270 5.76272 14.45471 0.219004 -0.049027 0.016092 1.08088 8.72505 3.43409 0.003646 -0.005168 0.103413 0.83505 8.52989 10.86021 0.364046 -0.215757 -0.023483 3.47900 8.48857 5.35309 0.001116 -0.053157 0.097558 3.35322 8.16517 12.63385 0.022572 0.151112 -0.228606 6.06295 1.68164 9.06016 0.062542 -0.072353 -0.242189 8.44711 0.95776 7.22042 0.080456 -0.004712 -0.029281 7.89919 1.21027 14.46803 0.168805 0.009022 -0.057810 5.78885 3.58967 3.47989 0.007361 0.010947 0.075034 5.82152 4.13223 10.79981 -0.302590 0.871118 -0.268143 8.22723 3.38064 5.37634 0.031116 0.011979 0.093188 8.14535 3.44845 12.55578 0.004177 0.053325 -0.001694 6.13485 6.60862 9.02305 -0.045469 -0.079082 0.100649 8.50944 5.88563 7.14719 0.030242 0.041451 0.092287 7.93840 6.40682 15.28449 0.255883 0.097545 -0.177797 5.86005 8.46696 3.45793 0.003413 0.019933 0.099161 5.72428 9.00627 10.85230 0.354955 -0.686866 0.511496 8.32562 8.27961 5.30484 0.009054 -0.021096 0.111546 8.16992 8.34088 12.77653 -0.009108 0.057354 -0.207498 9.39662 3.78489 15.24941 0.026471 -0.130893 -0.041688 5.24908 2.17408 15.23589 -0.062803 -0.011516 0.133808 5.51640 5.02927 16.55349 0.205164 0.038225 -0.030907 0.67119 0.16173 2.42132 -0.005316 -0.012813 -0.042075 0.76780 0.29346 10.27278 -0.095397 -0.028916 0.008540 2.91128 2.35946 6.28834 -0.000796 0.035205 -0.016980 2.93175 1.80637 12.91955 -0.048382 -0.083277 0.035815 1.47831 2.63152 2.52086 0.014233 0.002298 -0.049438 1.49556 2.70844 9.72226 -0.034677 -0.139513 -0.050108 4.04844 4.78404 6.27610 0.013013 -0.110391 -0.064572 3.46117 4.25391 13.92839 -0.063119 -0.163250 0.033388 4.50654 3.02370 4.31286 0.061056 -0.024566 -0.048950 4.34341 3.66693 11.26079 -0.590248 -0.737151 1.316908 2.14386 4.25717 4.55451 -0.076591 0.020080 -0.055349 1.90666 3.96082 12.02958 0.028724 -0.013144 0.137464 2.57870 0.69806 8.34730 0.033182 -0.002829 -0.022224 1.45538 0.69816 14.93246 0.152460 -0.072751 -0.222458 0.11021 1.42344 7.87481 -0.027063 0.020218 -0.022340 8.73848 2.25736 15.43438 -0.070946 0.009806 -0.040858 0.46855 5.08377 2.57039 0.012515 -0.002108 -0.027727 0.66453 5.14960 10.10374 -0.271114 0.138963 -0.391897 2.97805 7.24526 6.28421 -0.021967 0.086574 -0.070249 3.72382 6.70262 13.20724 -0.042375 -0.000110 -0.057572 1.58928 7.44464 2.49881 0.010963 -0.015794 -0.044212 1.37728 7.59736 9.65529 -0.046154 0.116016 0.024424 4.08337 9.68223 6.28579 0.017085 -0.058226 -0.038059 3.65691 9.19855 13.85412 -0.110404 0.081323 0.056138 4.61780 7.90053 4.34818 0.057819 0.008928 -0.044941 4.25961 8.49336 11.33067 0.201322 0.046744 -0.140526 2.24916 9.12422 4.50229 -0.070012 0.025342 -0.055920 1.80251 8.39926 12.17194 0.036966 -0.006687 0.061168 2.67365 5.63953 8.39714 0.042823 0.020672 -0.064018 0.25361 6.27231 7.66067 -0.002769 0.048564 -0.073170 8.98541 5.25050 15.92065 0.107593 -0.059007 0.054602 5.41072 9.63904 2.44869 0.024317 -0.013971 -0.036140 5.58200 0.79556 10.34351 0.073102 -0.050971 0.267701 7.93904 1.91280 6.00913 -0.027962 0.061281 -0.024187 7.63225 1.96632 13.03319 -0.021947 -0.053982 0.095946 6.31234 2.32119 2.53686 -0.010270 -0.008218 -0.038867 6.39338 3.17739 9.61049 0.082001 -0.051410 0.210000 8.53974 4.34863 6.64330 -0.018017 -0.111627 -0.089501 8.97542 4.18162 13.72481 0.025258 0.046072 0.072745 9.47558 3.22251 4.35528 0.092113 -0.018443 -0.079688 9.19630 3.19497 11.41241 1.111574 -0.332026 -1.757649 6.95325 3.96298 4.55802 -0.068846 0.018548 -0.053414 6.85794 4.25748 12.05067 0.026560 0.005437 0.045378 7.36775 0.96360 8.43014 -0.105094 0.029087 0.078215 6.48186 1.04412 15.28769 0.027149 -0.103405 0.033028 4.92637 1.82554 7.91693 0.051097 0.017382 0.065734 3.81708 1.45307 15.51275 -0.070736 0.047556 -0.122315 5.37401 4.77851 2.47698 0.011805 0.011169 -0.053205 5.70209 5.65574 10.26315 -0.202455 0.044066 -0.325484 8.02405 6.79255 5.89061 -0.024053 0.079395 -0.068696 8.13560 7.00542 13.74295 -0.005997 -0.048977 -0.008584 6.35244 7.18407 2.51896 0.016267 0.002039 -0.040075 6.29235 8.10836 9.62738 -0.014364 0.132069 -0.040677 8.64195 9.21814 6.59683 0.000827 -0.064661 -0.054255 8.59322 9.54007 13.93152 -0.017205 0.140957 0.089291 9.57290 8.14634 4.28435 0.100569 -0.006587 -0.078444 9.10077 8.08767 11.38626 -0.888314 0.391391 1.986343 7.05564 8.87635 4.48975 -0.087929 0.047945 -0.079246 6.73107 8.83918 12.16453 0.055224 -0.037641 0.069617 7.53745 6.07474 8.42896 -0.013473 -0.012574 -0.017532 6.50596 5.68113 15.37769 -0.140309 -0.093349 -0.278443 5.04257 6.65376 7.83014 -0.021580 0.019689 -0.074857 4.14022 5.81944 15.81116 0.214553 -0.073981 -0.139642 5.37202 3.40241 16.26972 -0.037433 0.191136 0.021424 5.26481 2.62857 13.65012 -0.113401 0.050598 -0.070766 8.11165 7.61339 16.38103 0.054128 0.041460 0.119539 1.17931 3.57630 15.76961 -0.020571 0.030189 -0.001963 1.73040 6.33206 14.77472 0.120802 0.013606 -0.034025 6.57207 4.99167 17.90110 -0.317582 0.410628 -0.225096 4.29410 5.67334 18.03375 -0.030048 0.350908 0.430736 0.97890 1.10553 2.51757 -0.000862 -0.006596 0.007853 1.91994 2.91559 1.70414 0.005871 -0.010182 0.023956 0.90863 5.97807 2.57133 -0.003229 -0.012881 0.013466 2.02044 7.69333 1.66475 -0.000645 -0.009639 0.042321 5.74587 0.83143 2.53578 0.000683 -0.017633 -0.010230 6.68857 2.58671 1.68167 0.000453 -0.003937 0.027604 5.74850 5.70069 2.54215 0.005320 -0.011310 0.009725 6.74205 7.43679 1.66582 0.008023 -0.014439 0.036147 5.98183 2.20459 13.12510 -0.014807 0.025759 0.004205 0.77687 0.13989 14.49747 0.041252 0.081036 0.064700 7.51020 8.36823 16.28204 0.016744 0.107003 0.000988 1.44671 2.63261 15.79405 -0.016140 0.056327 -0.012774 1.21521 5.95678 15.50836 0.011233 -0.046510 0.121987 7.52426 5.16394 17.77684 -0.253440 -0.073227 -0.244574 4.83930 6.16145 18.67767 0.307497 -0.317073 0.380679 3.87256 6.36135 17.45518 -0.355590 -0.383293 0.023331 ----------------------------------------------------------------------------------- total drift: 0.075311 0.039105 0.057498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.9918933309 eV energy without entropy= -846.1322912724 energy(sigma->0) = -846.03869264 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.980 0.496 2.107 4 0.627 0.982 0.504 2.113 5 0.625 1.000 0.534 2.159 6 0.619 0.975 0.509 2.103 7 0.606 0.931 0.477 2.014 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.981 0.505 2.112 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.115 13 0.619 0.974 0.508 2.102 14 0.624 0.988 0.518 2.129 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.471 2.037 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.621 0.950 0.474 2.044 25 0.629 0.982 0.501 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.980 0.518 2.116 28 0.599 0.889 0.429 1.917 29 0.623 0.957 0.475 2.055 30 0.625 0.973 0.494 2.092 31 0.587 0.866 0.424 1.877 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.977 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.236 3.007 0.006 4.249 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.238 3.010 0.006 4.254 44 1.235 2.992 0.006 4.232 45 1.240 2.963 0.010 4.213 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.201 48 1.238 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.234 2.989 0.006 4.229 51 1.237 2.990 0.006 4.233 52 1.238 2.971 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 2.985 0.007 4.233 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.229 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.951 0.006 4.197 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.242 2.990 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.956 0.006 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.221 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.969 0.004 4.202 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.239 2.953 0.006 4.197 89 1.233 2.994 0.005 4.232 90 1.229 2.980 0.004 4.213 91 1.231 3.009 0.005 4.245 92 1.240 2.984 0.006 4.230 93 1.230 3.008 0.005 4.243 94 1.239 2.964 0.005 4.208 95 1.229 2.992 0.005 4.226 96 1.245 2.982 0.010 4.238 97 1.244 2.955 0.011 4.211 98 1.245 2.956 0.011 4.212 99 1.243 2.960 0.010 4.214 100 1.243 2.942 0.010 4.195 101 1.256 2.950 0.016 4.222 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.139 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.147 0.006 0.000 0.153 112 0.154 0.006 0.000 0.160 113 0.147 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.152 0.006 0.000 0.158 116 0.153 0.006 0.000 0.159 117 0.145 0.006 0.000 0.151 -------------------------------------------------- tot 108.09 239.21 16.07 363.37 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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): 1170.243 User time (sec): 874.885 System time (sec): 295.359 Elapsed time (sec): 1170.952 Maximum memory used (kb): 959880. Average memory used (kb): N/A Minor page faults: 455672 Major page faults: 0 Voluntary context switches: 34924