vasp.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 2025.07.02 03:34:16 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 0.301 0.088 0.608- 55 1.63 45 1.63 78 1.64 35 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 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.66 41 1.67 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 0.335 0.591 0.616- 39 1.61 94 1.63 99 1.63 51 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 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.838 0.539- 51 1.61 57 1.61 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 0.810 0.125 0.618- 66 1.64 47 1.65 76 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 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.355 0.536- 72 1.57 70 1.60 74 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 0.819 0.660 0.652- 92 1.63 97 1.65 82 1.66 62 1.69 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 0.858 0.545- 90 1.63 82 1.65 88 1.69 86 1.73 29 0.965 0.389 0.651- 98 1.62 70 1.64 62 1.67 47 1.67 30 0.537 0.225 0.651- 95 1.62 78 1.62 96 1.66 76 1.68 31 0.568 0.520 0.705- 95 1.66 92 1.68 100 1.70 94 1.73 101 2.07 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 0.300 0.185 0.551- 3 1.64 7 1.66 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 0.352 0.434 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 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.406 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.149 0.070 0.637- 111 0.97 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 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 0.381 0.687 0.562- 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 0.374 0.943 0.592- 14 1.63 3 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.61 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.184 0.862 0.520- 14 1.63 12 1.63 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 0.924 0.539 0.680- 29 1.67 24 1.69 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 0.782 0.203 0.557- 17 1.64 21 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 0.430 0.586- 21 1.60 29 1.64 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 1.61 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.109 0.653- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.389 0.152 0.662- 30 1.62 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 0.836 0.720 0.586- 28 1.65 24 1.66 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 0.880 0.980 0.595- 17 1.66 28 1.73 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 0.690 0.907 0.519- 28 1.63 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.671 0.582 0.653- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.429 0.599 0.674- 10 1.63 31 1.73 95 0.551 0.352 0.695- 30 1.62 31 1.66 96 0.538 0.272 0.583- 110 0.98 30 1.66 97 0.835 0.783 0.700- 112 0.97 24 1.65 98 0.121 0.369 0.673- 113 0.98 29 1.62 99 0.183 0.650 0.632- 114 0.97 10 1.63 100 0.675 0.530 0.762- 115 0.97 31 1.70 101 0.440 0.576 0.772- 116 0.98 117 0.98 31 2.07 102 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 0.612 0.228 0.561- 96 0.98 111 0.078 0.015 0.619- 45 0.97 112 0.775 0.862 0.695- 97 0.97 113 0.150 0.272 0.674- 98 0.98 114 0.131 0.610 0.663- 99 0.97 115 0.772 0.527 0.753- 100 0.97 116 0.504 0.622 0.797- 101 0.98 117 0.380 0.639 0.750- 101 0.98 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 0.301136260 0.087875830 0.608274180 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342831490 0.345305370 0.536081190 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.335187930 0.590774540 0.616155890 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343427140 0.838360170 0.538783190 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.809623030 0.125424160 0.618024560 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836588500 0.355010910 0.536120180 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.818777570 0.659927370 0.652139370 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838453250 0.857532430 0.544981370 0.964799350 0.388678660 0.650979310 0.536826240 0.225395080 0.651111910 0.568468350 0.520147770 0.704942200 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300415700 0.184518380 0.550816460 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.352195570 0.434325850 0.594979110 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195748470 0.405800060 0.513635540 0.264636230 0.071637870 0.356300840 0.149028910 0.070494230 0.636522330 0.011309780 0.146078830 0.336132900 0.896187100 0.232449560 0.659043740 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.380693020 0.687051740 0.561970010 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.373900880 0.942673540 0.591659940 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184359170 0.862363600 0.519610690 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.923866160 0.539458760 0.680412890 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.782239950 0.203331280 0.557012500 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921174260 0.430461950 0.585805250 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703760900 0.437485000 0.514320310 0.756106810 0.098888730 0.359836870 0.663875380 0.109233930 0.653242980 0.505562790 0.187344010 0.337930610 0.389284760 0.152114790 0.661609550 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.836067110 0.720166420 0.586180220 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.880402880 0.980146470 0.595177350 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690454100 0.906738150 0.519245960 0.773522520 0.623413830 0.359786520 0.671328340 0.581890890 0.653333540 0.517488120 0.682834440 0.334225970 0.429091150 0.599231140 0.673651380 0.550882010 0.351905980 0.695264420 0.537947250 0.271636020 0.582821730 0.835451320 0.783290280 0.699603600 0.120965360 0.368505210 0.673383530 0.182770140 0.649805280 0.631879470 0.674724580 0.529867840 0.762300260 0.440377900 0.576484660 0.771506500 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 0.611504100 0.227798810 0.561041340 0.078045490 0.014807320 0.618998530 0.774850520 0.861704960 0.695366250 0.149502890 0.272020130 0.673800200 0.130646710 0.609750270 0.662975500 0.771508380 0.527475440 0.752569290 0.504090180 0.622492470 0.797471530 0.380381970 0.639191740 0.749991430 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 0.30113626 0.08787583 0.60827418 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34283149 0.34530537 0.53608119 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33518793 0.59077454 0.61615589 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34342714 0.83836017 0.53878319 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.80962303 0.12542416 0.61802456 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83658850 0.35501091 0.53612018 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81877757 0.65992737 0.65213937 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83845325 0.85753243 0.54498137 0.96479935 0.38867866 0.65097931 0.53682624 0.22539508 0.65111191 0.56846835 0.52014777 0.70494220 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30041570 0.18451838 0.55081646 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35219557 0.43432585 0.59497911 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19574847 0.40580006 0.51363554 0.26463623 0.07163787 0.35630084 0.14902891 0.07049423 0.63652233 0.01130978 0.14607883 0.33613290 0.89618710 0.23244956 0.65904374 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38069302 0.68705174 0.56197001 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37390088 0.94267354 0.59165994 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18435917 0.86236360 0.51961069 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92386616 0.53945876 0.68041289 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78223995 0.20333128 0.55701250 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92117426 0.43046195 0.58580525 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70376090 0.43748500 0.51432031 0.75610681 0.09888873 0.35983687 0.66387538 0.10923393 0.65324298 0.50556279 0.18734401 0.33793061 0.38928476 0.15211479 0.66160955 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83606711 0.72016642 0.58618022 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88040288 0.98014647 0.59517735 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69045410 0.90673815 0.51924596 0.77352252 0.62341383 0.35978652 0.67132834 0.58189089 0.65333354 0.51748812 0.68283444 0.33422597 0.42909115 0.59923114 0.67365138 0.55088201 0.35190598 0.69526442 0.53794725 0.27163602 0.58282173 0.83545132 0.78329028 0.69960360 0.12096536 0.36850521 0.67338353 0.18277014 0.64980528 0.63187947 0.67472458 0.52986784 0.76230026 0.44037790 0.57648466 0.77150650 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 0.61150410 0.22779881 0.56104134 0.07804549 0.01480732 0.61899853 0.77485052 0.86170496 0.69536625 0.14950289 0.27202013 0.67380020 0.13064671 0.60975027 0.66297550 0.77150838 0.52747544 0.75256929 0.50409018 0.62249247 0.79747153 0.38038197 0.63919174 0.74999143 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.93436808 0.85629021 14.25045284 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34065974 3.36476602 12.55913857 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.26617845 5.75669617 14.43510302 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34646395 8.16924977 12.62244016 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.88922588 1.22217315 14.47888162 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.15198605 3.45933991 12.56005202 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.97843065 6.43054347 15.27811248 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17015677 8.35607041 12.76764914 9.40131360 3.78740924 15.25093496 5.23100667 2.19632179 15.25404147 5.53933751 5.06848632 16.51516028 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.92734671 1.79800614 12.90435176 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.43190634 4.23221007 13.93898020 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90743573 3.95424564 12.03328907 2.57870011 0.69806233 8.34730206 1.45218539 0.68691834 14.91224146 0.11020612 1.42343886 7.87481402 8.73273388 2.26506290 15.43986585 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.70959461 6.69485201 13.16565356 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64340982 9.18571263 13.86121974 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79645475 8.40314687 12.17327297 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.00244750 5.25665878 15.94049545 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.62239639 1.98132506 13.04951061 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97621677 4.19455899 13.72405794 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85767141 4.26299384 12.04933164 7.36774671 0.96360343 8.43014304 6.46901414 1.06441037 15.30396750 4.92636561 1.82553998 7.91693019 3.79331527 1.48225519 15.49997682 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.14690546 7.01753205 13.73284262 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.57892739 9.55086085 13.94362450 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72800570 8.83554669 12.16472819 7.53745096 6.07474385 8.42896346 6.54163817 5.67013104 15.30608911 5.04256984 6.65375729 7.83013907 4.18120147 5.83909998 15.78208896 5.36797059 3.42908448 16.28843235 5.24193015 2.64690830 13.65416099 8.14090501 7.63263114 16.39008927 1.17872518 3.59083269 15.77581386 1.78097073 6.33191059 14.80347002 6.57473222 5.16320179 17.85892656 4.29118318 5.61745100 18.07460740 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 5.95869163 2.21974450 13.14389698 0.76050023 0.14428726 14.50169948 7.55039142 8.39672888 16.29081799 1.45680400 2.65065119 15.78557547 1.27306335 5.94160175 15.53197786 7.51782454 5.13988948 17.63095250 4.91201602 6.06576583 18.68290781 3.70656364 6.22848886 17.57055922 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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 1358 (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) : 0.4227411E+04 (-0.2387674E+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 = 46198.29034747 -Hartree energ DENC = -76306.08652521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25821442 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01322373 eigenvalues EBANDS = -1938.12458448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.41059233 eV energy without entropy = 4227.39736861 energy(sigma->0) = 4227.40618442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4656024E+04 (-0.4559434E+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 = 46198.29034747 -Hartree energ DENC = -76306.08652521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25821442 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02181871 eigenvalues EBANDS = -6594.15701984 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.61324804 eV energy without entropy = -428.63506675 energy(sigma->0) = -428.62052094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138990E+03 (-0.5116624E+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 = 46198.29034747 -Hartree energ DENC = -76306.08652521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25821442 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07419414 eigenvalues EBANDS = -7108.10835566 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.51220843 eV energy without entropy = -942.58640257 energy(sigma->0) = -942.53693981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1230901E+02 (-0.1226231E+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 = 46198.29034747 -Hartree energ DENC = -76306.08652521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25821442 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08096050 eigenvalues EBANDS = -7120.42413216 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.82121857 eV energy without entropy = -954.90217907 energy(sigma->0) = -954.84820540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4052239E+00 (-0.4046959E+00) number of electron 559.9999914 magnetization augmentation part 51.8888391 magnetization Broyden mixing: rms(total) = 0.81097E+01 rms(broyden)= 0.81041E+01 rms(prec ) = 0.84218E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -76306.08652521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.25821442 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07967569 eigenvalues EBANDS = -7120.82807129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22644252 eV energy without entropy = -955.30611821 energy(sigma->0) = -955.25300108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080220E+03 (-0.4696868E+02) number of electron 559.9999925 magnetization augmentation part 42.2566732 magnetization Broyden mixing: rms(total) = 0.37464E+01 rms(broyden)= 0.37441E+01 rms(prec ) = 0.37798E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -77625.27226223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.00476327 PAW double counting = 45821.44746777 -45424.77162990 entropy T*S EENTRO = 0.12298823 eigenvalues EBANDS = -5753.74327809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20443249 eV energy without entropy = -847.32742072 energy(sigma->0) = -847.24542857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4899337E+00 (-0.1470869E+01) number of electron 559.9999921 magnetization augmentation part 41.5665100 magnetization Broyden mixing: rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01 rms(prec ) = 0.14916E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 1.2744 1.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -77846.26586436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.13669501 PAW double counting = 65325.33267077 -64928.33321036 entropy T*S EENTRO = 0.10700140 eigenvalues EBANDS = -5543.69930973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71449880 eV energy without entropy = -846.82150021 energy(sigma->0) = -846.75016594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.3500672E+00 (-0.1855616E+00) number of electron 559.9999923 magnetization augmentation part 41.7915631 magnetization Broyden mixing: rms(total) = 0.61204E+00 rms(broyden)= 0.61198E+00 rms(prec ) = 0.63091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 1.0632 1.0632 2.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -77960.55885253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.01046077 PAW double counting = 75166.06084771 -74769.09799956 entropy T*S EENTRO = 0.02385806 eigenvalues EBANDS = -5432.81026453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36443162 eV energy without entropy = -846.38828969 energy(sigma->0) = -846.37238431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.1051235E+00 (-0.5626195E-01) number of electron 559.9999923 magnetization augmentation part 41.7205607 magnetization Broyden mixing: rms(total) = 0.11255E+00 rms(broyden)= 0.11248E+00 rms(prec ) = 0.12764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 2.4964 1.2776 1.0193 1.0193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78087.16141782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41013185 PAW double counting = 82488.01145412 -82091.60558699 entropy T*S EENTRO = 0.03882015 eigenvalues EBANDS = -5310.96022787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25930811 eV energy without entropy = -846.29812826 energy(sigma->0) = -846.27224816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7519925E-02 (-0.1740715E-01) number of electron 559.9999920 magnetization augmentation part 41.6715221 magnetization Broyden mixing: rms(total) = 0.10669E+00 rms(broyden)= 0.10635E+00 rms(prec ) = 0.11981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 2.5285 1.3140 1.0335 0.9141 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78125.96105344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46920859 PAW double counting = 82757.14103515 -82360.73605664 entropy T*S EENTRO = 0.06048543 eigenvalues EBANDS = -5273.23292573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25178818 eV energy without entropy = -846.31227361 energy(sigma->0) = -846.27194999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.1073254E-01 (-0.2628758E-02) number of electron 559.9999922 magnetization augmentation part 41.6791144 magnetization Broyden mixing: rms(total) = 0.69969E-01 rms(broyden)= 0.69558E-01 rms(prec ) = 0.81477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 2.5428 1.4904 1.0093 0.9257 0.9257 0.3611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78131.35989379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55640852 PAW double counting = 82701.62862338 -82305.18174328 entropy T*S EENTRO = 0.06723037 eigenvalues EBANDS = -5267.95919930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24105564 eV energy without entropy = -846.30828601 energy(sigma->0) = -846.26346576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.1133358E-01 (-0.4603018E-03) number of electron 559.9999921 magnetization augmentation part 41.6819882 magnetization Broyden mixing: rms(total) = 0.50283E-01 rms(broyden)= 0.50157E-01 rms(prec ) = 0.66698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 2.4795 2.0575 1.0084 1.0084 0.8643 0.8643 0.3574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78143.46926722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65665214 PAW double counting = 82483.55840727 -82087.04249747 entropy T*S EENTRO = 0.09109205 eigenvalues EBANDS = -5256.03162729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22972206 eV energy without entropy = -846.32081411 energy(sigma->0) = -846.26008608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 4272 total energy-change (2. order) : 0.1759559E-01 (-0.2376398E-03) number of electron 559.9999921 magnetization augmentation part 41.6822563 magnetization Broyden mixing: rms(total) = 0.44669E-01 rms(broyden)= 0.44507E-01 rms(prec ) = 0.57876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 2.4296 2.2715 1.0281 1.0281 0.9408 0.9408 0.3601 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78150.18427370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71545701 PAW double counting = 82328.02653642 -81931.47489925 entropy T*S EENTRO = 0.11946557 eigenvalues EBANDS = -5249.42193098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21212647 eV energy without entropy = -846.33159204 energy(sigma->0) = -846.25194833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) : 0.4160644E-02 (-0.3401096E-02) number of electron 559.9999922 magnetization augmentation part 41.6809487 magnetization Broyden mixing: rms(total) = 0.59442E-01 rms(broyden)= 0.59158E-01 rms(prec ) = 0.70882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1209 2.4283 2.4283 1.0334 1.0334 1.0185 1.0185 0.3693 0.3792 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78156.84058565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78008741 PAW double counting = 82256.67114334 -81860.09654604 entropy T*S EENTRO = 0.12523526 eigenvalues EBANDS = -5242.85481861 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20796583 eV energy without entropy = -846.33320109 energy(sigma->0) = -846.24971091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.2682896E-02 (-0.1609806E-02) number of electron 559.9999922 magnetization augmentation part 41.6822730 magnetization Broyden mixing: rms(total) = 0.47365E-01 rms(broyden)= 0.47300E-01 rms(prec ) = 0.56541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.5047 2.3180 1.0935 1.0935 0.9814 0.9814 0.5753 0.5753 0.3782 0.3782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78165.75385923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83904240 PAW double counting = 82173.36922749 -81776.76537174 entropy T*S EENTRO = 0.12820534 eigenvalues EBANDS = -5234.03004564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20528293 eV energy without entropy = -846.33348827 energy(sigma->0) = -846.24801804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3849 total energy-change (2. order) :-0.1433786E-02 (-0.1888453E-02) number of electron 559.9999921 magnetization augmentation part 41.6822909 magnetization Broyden mixing: rms(total) = 0.38106E-01 rms(broyden)= 0.37633E-01 rms(prec ) = 0.52522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0955 2.4789 2.4789 1.2674 1.2674 1.0419 1.0419 0.6914 0.5002 0.5002 0.3710 0.4113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78172.28311113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86438191 PAW double counting = 82150.97721461 -81754.36333954 entropy T*S EENTRO = 0.12768317 eigenvalues EBANDS = -5227.53706420 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20671672 eV energy without entropy = -846.33439989 energy(sigma->0) = -846.24927777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.2688608E-02 (-0.1305770E-02) number of electron 559.9999921 magnetization augmentation part 41.6821613 magnetization Broyden mixing: rms(total) = 0.19297E-01 rms(broyden)= 0.19216E-01 rms(prec ) = 0.26552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1159 2.8231 2.5799 1.1028 1.1028 1.3051 1.1203 0.9867 0.4903 0.4903 0.6122 0.4068 0.3707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78181.55033217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91851870 PAW double counting = 82135.49983178 -81738.87605773 entropy T*S EENTRO = 0.13319373 eigenvalues EBANDS = -5218.33670088 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20402811 eV energy without entropy = -846.33722184 energy(sigma->0) = -846.24842602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) :-0.1700083E-02 (-0.4800902E-03) number of electron 559.9999922 magnetization augmentation part 41.6814300 magnetization Broyden mixing: rms(total) = 0.19678E-01 rms(broyden)= 0.19407E-01 rms(prec ) = 0.25999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 2.8916 2.5810 1.2755 1.2755 1.1001 1.1001 1.0042 1.0042 0.6502 0.4813 0.4813 0.4173 0.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78190.42675617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95942002 PAW double counting = 82103.00140712 -81706.36251713 entropy T*S EENTRO = 0.13613690 eigenvalues EBANDS = -5209.52093739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20572819 eV energy without entropy = -846.34186509 energy(sigma->0) = -846.25110716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1586421E-02 (-0.4954912E-03) number of electron 559.9999922 magnetization augmentation part 41.6804618 magnetization Broyden mixing: rms(total) = 0.19383E-01 rms(broyden)= 0.19347E-01 rms(prec ) = 0.24488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 3.1036 2.5642 1.5056 1.5056 1.1397 1.1397 0.8136 0.8136 0.6685 0.6685 0.4829 0.4829 0.4095 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78194.77522742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97242877 PAW double counting = 82109.84427013 -81713.20351106 entropy T*S EENTRO = 0.13648242 eigenvalues EBANDS = -5205.18927592 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20731461 eV energy without entropy = -846.34379704 energy(sigma->0) = -846.25280875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1282484E-02 (-0.1203675E-03) number of electron 559.9999922 magnetization augmentation part 41.6808775 magnetization Broyden mixing: rms(total) = 0.96154E-02 rms(broyden)= 0.95720E-02 rms(prec ) = 0.12487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1709 3.5551 2.5763 1.9370 1.3239 1.2090 1.2090 0.8603 0.8603 0.4838 0.4838 0.8514 0.7167 0.7167 0.4139 0.3656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78199.45849541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98065588 PAW double counting = 82114.61113079 -81717.96678086 entropy T*S EENTRO = 0.13740928 eigenvalues EBANDS = -5200.52003524 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20859710 eV energy without entropy = -846.34600638 energy(sigma->0) = -846.25440019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.3336361E-02 (-0.1477537E-03) number of electron 559.9999921 magnetization augmentation part 41.6808361 magnetization Broyden mixing: rms(total) = 0.72936E-02 rms(broyden)= 0.71852E-02 rms(prec ) = 0.92383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2440 4.5000 2.6326 2.3592 1.2855 1.2855 0.9900 0.9900 1.0161 1.0161 0.4843 0.4843 0.7095 0.7095 0.6612 0.4146 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78206.60736984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99316579 PAW double counting = 82140.94264576 -81744.30031138 entropy T*S EENTRO = 0.13893448 eigenvalues EBANDS = -5193.38651672 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21193346 eV energy without entropy = -846.35086794 energy(sigma->0) = -846.25824495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2027989E-02 (-0.8270335E-04) number of electron 559.9999922 magnetization augmentation part 41.6811612 magnetization Broyden mixing: rms(total) = 0.79353E-02 rms(broyden)= 0.78749E-02 rms(prec ) = 0.10297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 4.8934 2.6724 2.3662 1.4977 1.4977 1.0780 1.0780 0.9507 0.9507 0.7216 0.7216 0.4841 0.4841 0.6575 0.5764 0.4150 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78210.46967857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99926422 PAW double counting = 82153.72493407 -81757.08549456 entropy T*S EENTRO = 0.13984588 eigenvalues EBANDS = -5189.53035093 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21396145 eV energy without entropy = -846.35380732 energy(sigma->0) = -846.26057674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.7214088E-03 (-0.3695474E-04) number of electron 559.9999922 magnetization augmentation part 41.6804822 magnetization Broyden mixing: rms(total) = 0.65214E-02 rms(broyden)= 0.65178E-02 rms(prec ) = 0.86273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 5.1142 2.6645 2.4109 1.5789 1.5789 1.0213 1.0213 0.9431 0.9431 0.7165 0.7165 0.4842 0.4842 0.7241 0.5863 0.5863 0.3655 0.4145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78211.65931247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00292036 PAW double counting = 82155.11260607 -81758.47585548 entropy T*S EENTRO = 0.13964442 eigenvalues EBANDS = -5188.34220422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21468286 eV energy without entropy = -846.35432728 energy(sigma->0) = -846.26123100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3689691E-03 (-0.8866944E-05) number of electron 559.9999922 magnetization augmentation part 41.6806671 magnetization Broyden mixing: rms(total) = 0.49915E-02 rms(broyden)= 0.49880E-02 rms(prec ) = 0.67051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 5.4269 2.7997 2.4218 1.6816 1.6816 1.1004 1.1004 1.0056 0.9142 0.9142 0.7776 0.7776 0.4843 0.4843 0.6674 0.6473 0.6473 0.4148 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78212.37280140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00217366 PAW double counting = 82158.74795853 -81762.11155436 entropy T*S EENTRO = 0.13954066 eigenvalues EBANDS = -5187.62788738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21505183 eV energy without entropy = -846.35459249 energy(sigma->0) = -846.26156538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.3858571E-03 (-0.9019844E-05) number of electron 559.9999922 magnetization augmentation part 41.6806197 magnetization Broyden mixing: rms(total) = 0.17454E-02 rms(broyden)= 0.16642E-02 rms(prec ) = 0.19924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 6.1099 2.6700 2.2838 2.2838 1.3456 1.1237 1.1237 0.4843 0.4843 0.7794 0.7794 1.1157 0.9975 0.9975 0.8810 0.7170 0.7170 0.5798 0.4149 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78212.95895965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00107558 PAW double counting = 82160.50643505 -81763.87126333 entropy T*S EENTRO = 0.13932727 eigenvalues EBANDS = -5187.03957107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21543768 eV energy without entropy = -846.35476496 energy(sigma->0) = -846.26188011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2931 total energy-change (2. order) :-0.3097842E-03 (-0.6754908E-05) number of electron 559.9999922 magnetization augmentation part 41.6807154 magnetization Broyden mixing: rms(total) = 0.27129E-02 rms(broyden)= 0.26932E-02 rms(prec ) = 0.33296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 6.5434 2.6242 2.6242 2.2373 1.2427 1.2427 1.1311 1.1311 0.9272 0.9272 0.7999 0.7999 0.4843 0.4843 0.8783 0.8783 0.7940 0.3654 0.4149 0.6804 0.5701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78213.67737293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00186004 PAW double counting = 82160.16900882 -81763.53372665 entropy T*S EENTRO = 0.13930701 eigenvalues EBANDS = -5186.32234223 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21574747 eV energy without entropy = -846.35505448 energy(sigma->0) = -846.26218314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1126563E-03 (-0.1404964E-05) number of electron 559.9999922 magnetization augmentation part 41.6806437 magnetization Broyden mixing: rms(total) = 0.15813E-02 rms(broyden)= 0.15805E-02 rms(prec ) = 0.19263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 6.9123 2.7242 2.7242 2.4352 1.6422 1.6422 1.0563 1.0563 1.1383 1.1383 0.4843 0.4843 0.7840 0.7840 0.9180 0.8590 0.8590 0.3654 0.4149 0.6586 0.6586 0.5759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78213.96614017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00273580 PAW double counting = 82161.30489050 -81764.66981055 entropy T*S EENTRO = 0.13937320 eigenvalues EBANDS = -5186.03442735 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21586012 eV energy without entropy = -846.35523332 energy(sigma->0) = -846.26231786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.1104548E-03 (-0.1532750E-05) number of electron 559.9999922 magnetization augmentation part 41.6806282 magnetization Broyden mixing: rms(total) = 0.11250E-02 rms(broyden)= 0.11239E-02 rms(prec ) = 0.14972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 7.4745 2.9059 2.5491 2.4377 2.4377 1.1157 1.1157 1.0046 1.0046 1.0722 1.0722 0.9743 0.9743 0.7886 0.7886 0.4843 0.4843 0.6873 0.6873 0.3654 0.4149 0.6620 0.5817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78214.17081932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00311729 PAW double counting = 82160.79953129 -81764.16407167 entropy T*S EENTRO = 0.13941688 eigenvalues EBANDS = -5185.83066351 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21597058 eV energy without entropy = -846.35538746 energy(sigma->0) = -846.26244287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2464615E-04 (-0.7916482E-06) number of electron 559.9999922 magnetization augmentation part 41.6805999 magnetization Broyden mixing: rms(total) = 0.61490E-03 rms(broyden)= 0.59872E-03 rms(prec ) = 0.69498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 7.5420 3.2521 2.5372 2.4571 2.4571 1.2886 1.2886 1.0570 1.0570 1.0799 1.0799 1.0084 1.0084 0.7731 0.7731 0.4843 0.4843 0.7319 0.7319 0.3654 0.4149 0.6211 0.6211 0.6020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78214.24352014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00347538 PAW double counting = 82161.46053105 -81764.82535419 entropy T*S EENTRO = 0.13943382 eigenvalues EBANDS = -5185.75807961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21599523 eV energy without entropy = -846.35542905 energy(sigma->0) = -846.26247317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1461146E-04 (-0.3465753E-06) number of electron 559.9999922 magnetization augmentation part 41.6805606 magnetization Broyden mixing: rms(total) = 0.73784E-03 rms(broyden)= 0.73619E-03 rms(prec ) = 0.87906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 7.6228 3.3895 2.5698 2.5204 2.5204 1.3130 1.3130 1.0821 1.0821 1.0402 1.0402 1.0873 1.0873 0.4843 0.4843 0.7775 0.7775 0.7943 0.7943 0.3654 0.4149 0.6489 0.6489 0.5700 0.5700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78214.20639022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00331511 PAW double counting = 82161.62628812 -81764.99125807 entropy T*S EENTRO = 0.13937883 eigenvalues EBANDS = -5185.79486206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21600984 eV energy without entropy = -846.35538867 energy(sigma->0) = -846.26246945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8970790E-05 (-0.2012938E-06) number of electron 559.9999922 magnetization augmentation part 41.6805606 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46198.29034747 -Hartree energ DENC = -78214.19324750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00304527 PAW double counting = 82161.47170550 -81764.83649836 entropy T*S EENTRO = 0.13932225 eigenvalues EBANDS = -5185.80786442 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21601881 eV energy without entropy = -846.35534106 energy(sigma->0) = -846.26245956 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57785.83783 57497.02806-69084.76397 4.32875 349.73561 -135.92096 Hartree 67808.64751 67306.32340-56900.68029 55.87469 371.49433 -76.93557 E(xc) -2610.72762 -2609.32772 -2610.84438 0.65922 -0.19010 -0.51106 Local ************************118074.02129 -45.95862 -735.35741 180.93528 n-local -802.19076 -797.61775 -782.79001 -9.64722 -3.13057 1.66292 augment 335.52488 331.61128 330.48003 0.27986 1.20634 1.83260 Kinetic 10533.74669 10467.97313 10449.24648 3.06458 16.93925 28.49646 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.6098745 -26.4798585 -41.7336633 8.6012571 0.6974559 -0.4403429 in kB -12.6833648 -19.0718966 -30.0583220 6.1949835 0.5023368 -0.3171533 external PRESSURE = -20.6045278 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.012314 0.084141 -0.007912 3.61639 1.20186 7.19583 -0.068508 -0.048826 -0.010168 2.93437 0.85629 14.25045 -0.052221 -0.263114 -0.176623 0.95336 3.86737 3.50655 -0.036450 0.006859 0.090094 0.88511 3.71588 10.83686 -0.149864 0.400335 -0.782602 3.39957 3.60760 5.35624 0.012738 0.014808 0.047548 3.34066 3.36477 12.55914 0.086272 -0.044839 0.010010 1.23036 6.14443 8.94875 -0.073904 -0.168399 0.103927 3.67381 6.07690 7.18436 -0.005067 0.009591 0.112808 3.26618 5.75670 14.43510 0.043348 0.124315 0.015520 1.08088 8.72505 3.43409 0.000948 -0.006030 0.091585 0.83505 8.52989 10.86021 0.332268 -0.187571 -0.117022 3.47900 8.48857 5.35309 0.000067 -0.053974 0.077027 3.34646 8.16925 12.62244 0.033731 0.124451 0.036606 6.06295 1.68164 9.06016 0.067993 -0.067238 -0.255838 8.44711 0.95776 7.22042 0.082379 -0.008104 -0.056201 7.88923 1.22217 14.47888 -0.011518 -0.033634 -0.060335 5.78885 3.58967 3.47989 0.011774 0.013379 0.064507 5.82152 4.13223 10.79981 -0.198039 0.906227 -0.282171 8.22723 3.38064 5.37634 0.034326 0.024150 0.085904 8.15199 3.45934 12.56005 -0.365126 -0.100501 -0.137408 6.13485 6.60862 9.02305 -0.039015 -0.102141 0.083132 8.50944 5.88563 7.14719 0.041128 0.035510 0.082127 7.97843 6.43054 15.27811 -0.260534 -0.134538 -0.058938 5.86005 8.46696 3.45793 0.007681 0.019756 0.086846 5.72428 9.00627 10.85230 0.305371 -0.674892 0.455149 8.32562 8.27961 5.30484 0.008623 -0.023847 0.097077 8.17016 8.35607 12.76765 0.063343 -0.063908 0.084938 9.40131 3.78741 15.25093 -0.155777 0.103356 -0.099469 5.23101 2.19632 15.25404 0.120210 0.139807 -0.104903 5.53934 5.06849 16.51516 -0.096622 0.108643 -0.068571 0.67119 0.16173 2.42132 -0.004323 -0.012785 -0.037337 0.76780 0.29346 10.27278 -0.101655 -0.027384 0.003421 2.91128 2.35946 6.28834 0.000453 0.029384 -0.007813 2.92735 1.79801 12.90435 0.025523 -0.070035 0.078706 1.47831 2.63152 2.52086 0.014963 0.003229 -0.046616 1.49556 2.70844 9.72226 -0.039007 -0.138964 -0.057999 4.04844 4.78404 6.27610 0.014732 -0.106802 -0.058653 3.43191 4.23221 13.93898 0.084599 0.014669 0.022602 4.50654 3.02370 4.31286 0.056284 -0.025484 -0.041601 4.34341 3.66693 11.26079 -0.495635 -0.683497 1.188609 2.14386 4.25717 4.55451 -0.070921 0.019191 -0.047603 1.90744 3.95425 12.03329 -0.055769 0.029131 -0.015058 2.57870 0.69806 8.34730 0.032581 -0.003503 -0.017494 1.45219 0.68692 14.91224 0.246762 0.256721 0.137450 0.11021 1.42344 7.87481 -0.025280 0.020520 -0.015233 8.73273 2.26506 15.43987 0.058920 0.132951 0.033401 0.46855 5.08377 2.57039 0.015512 -0.002587 -0.021953 0.66453 5.14960 10.10374 -0.266612 0.127693 -0.367040 2.97805 7.24526 6.28421 -0.020971 0.084571 -0.063753 3.70959 6.69485 13.16565 0.039560 -0.252922 0.125171 1.58928 7.44464 2.49881 0.011000 -0.013965 -0.040020 1.37728 7.59736 9.65529 -0.046369 0.126871 0.049876 4.08337 9.68223 6.28579 0.018274 -0.052591 -0.028779 3.64341 9.18571 13.86122 -0.058405 0.175497 0.038300 4.61780 7.90053 4.34818 0.052382 0.008651 -0.036867 4.25961 8.49336 11.33067 0.278784 0.152281 -0.296782 2.24916 9.12422 4.50229 -0.064565 0.025621 -0.047370 1.79645 8.40315 12.17327 -0.019992 0.015615 0.013358 2.67365 5.63953 8.39714 0.043966 0.020886 -0.057018 0.25361 6.27231 7.66067 0.001121 0.049498 -0.060810 9.00245 5.25666 15.94050 0.028807 -0.058327 -0.113812 5.41072 9.63904 2.44869 0.023249 -0.014581 -0.032337 5.58200 0.79556 10.34351 0.077080 -0.058781 0.276794 7.93904 1.91280 6.00913 -0.027444 0.053266 -0.013802 7.62240 1.98133 13.04951 0.029624 0.076726 -0.014003 6.31234 2.32119 2.53686 -0.010517 -0.007415 -0.035841 6.39338 3.17739 9.61049 0.067205 -0.055787 0.215208 8.53974 4.34863 6.64330 -0.020318 -0.111988 -0.088106 8.97622 4.19456 13.72406 0.210271 0.085774 0.391943 9.47558 3.22251 4.35528 0.091067 -0.020263 -0.076571 9.19630 3.19497 11.41241 1.070709 -0.344134 -1.697986 6.95325 3.96298 4.55802 -0.068867 0.017123 -0.049543 6.85767 4.26299 12.04933 0.138026 -0.062341 0.079552 7.36775 0.96360 8.43014 -0.109745 0.029159 0.088468 6.46901 1.06441 15.30397 -0.013995 -0.010856 -0.036678 4.92637 1.82554 7.91693 0.055708 0.017404 0.074409 3.79332 1.48226 15.49998 -0.036633 -0.019283 0.084010 5.37401 4.77851 2.47698 0.011361 0.009395 -0.048598 5.70209 5.65574 10.26315 -0.223518 0.048512 -0.339912 8.02405 6.79255 5.89061 -0.024938 0.080002 -0.064686 8.14691 7.01753 13.73284 0.162177 0.072394 -0.033587 6.35244 7.18407 2.51896 0.015798 0.003066 -0.035714 6.29235 8.10836 9.62738 -0.016176 0.146688 -0.023914 8.64195 9.21814 6.59683 0.001334 -0.056942 -0.043665 8.57893 9.55086 13.94362 -0.016371 0.081792 -0.021717 9.57290 8.14634 4.28435 0.098855 -0.006665 -0.073320 9.10077 8.08767 11.38626 -0.869551 0.465311 1.892915 7.05564 8.87635 4.48975 -0.085774 0.048549 -0.072799 6.72801 8.83555 12.16473 -0.011179 0.048799 0.014994 7.53745 6.07474 8.42896 -0.024656 -0.006951 -0.005796 6.54164 5.67013 15.30609 0.101900 -0.060445 -0.029013 5.04257 6.65376 7.83014 -0.018791 0.024565 -0.069408 4.18120 5.83910 15.78209 0.285949 0.004085 0.181404 5.36797 3.42908 16.28843 0.096449 0.061808 -0.093591 5.24193 2.64691 13.65416 -0.177310 0.062388 0.248660 8.14091 7.63263 16.39009 0.026604 -0.155337 -0.113003 1.17873 3.59083 15.77581 0.079445 -0.088559 0.008849 1.78097 6.33191 14.80347 -0.091133 0.121943 -0.079228 6.57473 5.16320 17.85893 -0.453604 0.177423 -0.345596 4.29118 5.61745 18.07461 -0.071746 -0.514050 0.094079 0.97890 1.10553 2.51757 -0.000958 -0.007297 0.006672 1.91994 2.91559 1.70414 0.005784 -0.010248 0.022921 0.90863 5.97807 2.57133 -0.003798 -0.014137 0.012149 2.02044 7.69333 1.66475 -0.000502 -0.009837 0.040369 5.74587 0.83143 2.53578 0.001013 -0.017197 -0.011185 6.68857 2.58671 1.68167 0.000336 -0.003966 0.026605 5.74850 5.70069 2.54215 0.005684 -0.010609 0.008390 6.74205 7.43679 1.66582 0.007830 -0.014449 0.033809 5.95869 2.21974 13.14390 0.199089 -0.060971 -0.167617 0.76050 0.14429 14.50170 -0.214071 -0.185267 -0.162650 7.55039 8.39673 16.29082 0.015947 0.055911 -0.016347 1.45680 2.65065 15.78558 0.039261 0.037152 0.011041 1.27306 5.94160 15.53198 -0.008659 -0.087115 0.155280 7.51782 5.13989 17.63095 0.163891 0.034638 -0.011003 4.91202 6.06577 18.68291 -0.120251 0.102820 0.038418 3.70656 6.22849 17.57056 0.156901 0.070879 0.282346 ----------------------------------------------------------------------------------- total drift: 0.054034 0.022798 0.056262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2160188073 eV energy without entropy= -846.3553410584 energy(sigma->0) = -846.26245956 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.981 0.498 2.108 4 0.627 0.982 0.504 2.113 5 0.625 0.999 0.533 2.157 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 0.984 0.508 2.119 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.974 0.508 2.102 14 0.625 0.992 0.522 2.140 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.040 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.636 1.031 0.557 2.223 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.938 0.461 2.018 25 0.629 0.982 0.501 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.980 0.518 2.116 28 0.600 0.890 0.431 1.921 29 0.623 0.954 0.471 2.048 30 0.623 0.964 0.485 2.073 31 0.591 0.872 0.426 1.889 32 1.238 2.973 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.972 0.006 4.215 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.006 0.006 4.249 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.239 3.008 0.006 4.253 44 1.235 2.992 0.006 4.232 45 1.238 2.975 0.010 4.223 46 1.230 3.006 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.238 2.973 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.234 2.988 0.006 4.229 51 1.236 2.991 0.006 4.233 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.982 0.007 4.230 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.242 2.943 0.006 4.190 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 4.239 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 2.996 0.007 4.244 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.231 3.006 0.005 4.242 76 1.239 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.243 2.975 0.007 4.224 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.236 82 1.230 2.969 0.005 4.203 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 2.944 0.005 4.183 87 1.229 3.009 0.004 4.242 88 1.239 2.955 0.006 4.199 89 1.233 2.994 0.005 4.232 90 1.229 2.982 0.004 4.216 91 1.231 3.009 0.005 4.245 92 1.242 2.969 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.238 2.967 0.005 4.210 95 1.230 2.986 0.005 4.221 96 1.245 2.982 0.010 4.238 97 1.245 2.951 0.011 4.206 98 1.246 2.958 0.011 4.214 99 1.242 2.964 0.010 4.217 100 1.245 2.948 0.011 4.203 101 1.248 2.960 0.014 4.223 102 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 0.149 0.006 0.000 0.156 111 0.150 0.006 0.000 0.156 112 0.153 0.006 0.000 0.160 113 0.148 0.006 0.000 0.154 114 0.152 0.006 0.000 0.158 115 0.154 0.006 0.000 0.161 116 0.150 0.006 0.000 0.156 117 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 108.10 239.21 16.06 363.36 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1099.149 User time (sec): 887.048 System time (sec): 212.101 Elapsed time (sec): 1099.670 Maximum memory used (kb): 948236. Average memory used (kb): N/A Minor page faults: 344067 Major page faults: 0 Voluntary context switches: 25604