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 05:02:31 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 0.087 0.608- 55 1.63 45 1.63 35 1.64 78 1.65 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 0.346 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 0.336 0.591 0.616- 39 1.61 94 1.63 99 1.64 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 1.62 57 1.62 55 1.63 59 1.64 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 0.809 0.126 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 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 0.836 0.355 0.536- 72 1.58 74 1.60 70 1.62 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 1.62 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 0.839 0.857 0.545- 90 1.64 82 1.64 88 1.69 86 1.73 29 0.965 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.537 0.226 0.651- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.568 0.521 0.705- 95 1.66 92 1.68 100 1.69 94 1.72 101 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 0.301 0.184 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 0.071 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.233 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 0.380 0.686 0.562- 14 1.62 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- 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 0.184 0.863 0.520- 12 1.63 14 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 0.924 0.540 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 0.204 0.557- 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 0.922 0.431 0.586- 21 1.62 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.58 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 0.663 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 0.153 0.662- 30 1.63 3 1.65 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 0.837 0.721 0.586- 28 1.64 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 0.981 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 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.672 0.581 0.653- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.428 0.601 0.674- 10 1.63 31 1.72 95 0.552 0.353 0.695- 30 1.62 31 1.66 96 0.538 0.272 0.583- 110 0.99 30 1.65 97 0.836 0.783 0.699- 112 0.97 24 1.65 98 0.121 0.368 0.673- 113 0.98 29 1.63 99 0.183 0.650 0.632- 114 0.97 10 1.64 100 0.674 0.532 0.762- 115 0.98 31 1.69 101 0.441 0.574 0.772- 116 0.98 117 0.99 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 0.99 111 0.077 0.014 0.619- 45 0.98 112 0.776 0.862 0.695- 97 0.97 113 0.150 0.272 0.674- 98 0.98 114 0.131 0.609 0.663- 99 0.97 115 0.772 0.527 0.752- 100 0.98 116 0.504 0.620 0.798- 101 0.98 117 0.380 0.636 0.750- 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 0.300792380 0.087415140 0.608198420 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342866570 0.345629980 0.536267750 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.335522510 0.590984770 0.616380780 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343464120 0.838317160 0.538914110 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.809415020 0.125623680 0.618026290 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835958310 0.354924630 0.536029730 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.818502100 0.659678820 0.651800120 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838572980 0.857454660 0.545056200 0.964526910 0.389316050 0.650971750 0.536828590 0.225956000 0.651153720 0.568288540 0.521408580 0.704519980 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300691150 0.183903840 0.550757200 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.352313090 0.434445680 0.595150410 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195579080 0.405760310 0.513505480 0.264636230 0.071637870 0.356300840 0.149140000 0.071103490 0.636555060 0.011309780 0.146078830 0.336132900 0.896149460 0.232835070 0.659132390 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.380278050 0.686170170 0.561738690 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.373764110 0.942706360 0.591716040 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184046210 0.862945230 0.519662730 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.924059840 0.540029010 0.680382260 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.782022220 0.203793990 0.557096940 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921529030 0.430851550 0.586042790 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703805900 0.437400880 0.514297220 0.756106810 0.098888730 0.359836870 0.663489550 0.109370730 0.653207730 0.505562790 0.187344010 0.337930610 0.389089650 0.152540450 0.661724960 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.837163500 0.720684470 0.586097240 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.880431250 0.980607690 0.595101980 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690421230 0.907000030 0.519261330 0.773522520 0.623413830 0.359786520 0.672079750 0.581116540 0.652865220 0.517488120 0.682834440 0.334225970 0.428389490 0.600761090 0.674288490 0.551803230 0.352856100 0.695195830 0.537581680 0.272274100 0.583208890 0.835897020 0.782924840 0.699327420 0.121270710 0.368410390 0.673440540 0.182811030 0.649931310 0.631851570 0.674408510 0.531887200 0.761618050 0.441029270 0.573783010 0.771637330 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 0.611602190 0.228320770 0.561024760 0.077449030 0.014465590 0.618853260 0.775831090 0.862171740 0.695478340 0.150150160 0.272271650 0.673798190 0.131228300 0.609400500 0.663164410 0.771883230 0.527138450 0.752100020 0.504134900 0.620462140 0.797719080 0.380363790 0.636408020 0.750185670 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 0.30079238 0.08741514 0.60819842 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34286657 0.34562998 0.53626775 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33552251 0.59098477 0.61638078 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34346412 0.83831716 0.53891411 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.80941502 0.12562368 0.61802629 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83595831 0.35492463 0.53602973 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81850210 0.65967882 0.65180012 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83857298 0.85745466 0.54505620 0.96452691 0.38931605 0.65097175 0.53682859 0.22595600 0.65115372 0.56828854 0.52140858 0.70451998 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30069115 0.18390384 0.55075720 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35231309 0.43444568 0.59515041 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19557908 0.40576031 0.51350548 0.26463623 0.07163787 0.35630084 0.14914000 0.07110349 0.63655506 0.01130978 0.14607883 0.33613290 0.89614946 0.23283507 0.65913239 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38027805 0.68617017 0.56173869 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37376411 0.94270636 0.59171604 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18404621 0.86294523 0.51966273 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92405984 0.54002901 0.68038226 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78202222 0.20379399 0.55709694 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92152903 0.43085155 0.58604279 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70380590 0.43740088 0.51429722 0.75610681 0.09888873 0.35983687 0.66348955 0.10937073 0.65320773 0.50556279 0.18734401 0.33793061 0.38908965 0.15254045 0.66172496 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83716350 0.72068447 0.58609724 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88043125 0.98060769 0.59510198 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69042123 0.90700003 0.51926133 0.77352252 0.62341383 0.35978652 0.67207975 0.58111654 0.65286522 0.51748812 0.68283444 0.33422597 0.42838949 0.60076109 0.67428849 0.55180323 0.35285610 0.69519583 0.53758168 0.27227410 0.58320889 0.83589702 0.78292484 0.69932742 0.12127071 0.36841039 0.67344054 0.18281103 0.64993131 0.63185157 0.67440851 0.53188720 0.76161805 0.44102927 0.57378301 0.77163733 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 0.61160219 0.22832077 0.56102476 0.07744903 0.01446559 0.61885326 0.77583109 0.86217174 0.69547834 0.15015016 0.27227165 0.67379819 0.13122830 0.60940050 0.66316441 0.77188323 0.52713845 0.75210002 0.50413490 0.62046214 0.79771908 0.38036379 0.63640802 0.75018567 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.93101720 0.85180110 14.24867796 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34100158 3.36792913 12.56350924 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.26943870 5.75874471 14.44037167 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34682429 8.16883067 12.62550732 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.88719897 1.22411734 14.47892215 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14584528 3.45849917 12.55793298 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.97574638 6.42812152 15.27016464 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17132346 8.35531259 12.76940224 9.39865886 3.79362017 15.25075785 5.23102957 2.20178757 15.25502098 5.53758539 5.08077205 16.50526865 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.93003079 1.79201787 12.90296344 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.43305149 4.23337773 13.94299336 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90578514 3.95385830 12.03024206 2.57870011 0.69806233 8.34730206 1.45326788 0.69285516 14.91300825 0.11020612 1.42343886 7.87481402 8.73236711 2.26881943 15.44194271 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.70555101 6.68626171 13.16023427 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64207709 9.18603244 13.86253404 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79340517 8.40881446 12.17449215 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.00433478 5.26221548 15.93977786 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.62027476 1.98583385 13.05148884 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97967376 4.19835538 13.72962295 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85810991 4.26217414 12.04879070 7.36774671 0.96360343 8.43014304 6.46525449 1.06574339 15.30314167 4.92636561 1.82553998 7.91693019 3.79141406 1.48640296 15.50268061 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.15758904 7.02258009 13.73089859 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.57920384 9.55535513 13.94185875 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72768540 8.83809853 12.16508828 7.53745096 6.07474385 8.42896346 6.54896015 5.66258552 15.29511746 5.04256984 6.65375729 7.83013907 4.17436428 5.85400830 15.79701497 5.37694725 3.43834275 16.28682544 5.23836792 2.65312596 13.66323125 8.14524805 7.62907018 16.38361901 1.18170060 3.58990873 15.77714947 1.78136918 6.33313866 14.80281639 6.57165233 5.18287908 17.84294396 4.29753034 5.59112526 18.07767244 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 5.95964745 2.22483065 13.14350855 0.75468813 0.14095734 14.49829614 7.55994641 8.40127733 16.29344400 1.46311121 2.65310208 15.78552838 1.27873055 5.93819348 15.53640358 7.52147720 5.13660574 17.61995860 4.91245179 6.04598164 18.68870734 3.70638649 6.20136340 17.57510982 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 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) : 0.4227182E+04 (-0.2387569E+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 = 46210.24165335 -Hartree energ DENC = -76319.58870737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22796105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01253801 eigenvalues EBANDS = -1936.77142307 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.18193838 eV energy without entropy = 4227.16940037 energy(sigma->0) = 4227.17775904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4655550E+04 (-0.4558821E+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 = 46210.24165335 -Hartree energ DENC = -76319.58870737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22796105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02223288 eigenvalues EBANDS = -6592.33118447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.36812815 eV energy without entropy = -428.39036103 energy(sigma->0) = -428.37553911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140506E+03 (-0.5118068E+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 = 46210.24165335 -Hartree energ DENC = -76319.58870737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22796105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.09108106 eigenvalues EBANDS = -7106.45059164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.41868715 eV energy without entropy = -942.50976821 energy(sigma->0) = -942.44904750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1232507E+02 (-0.1227782E+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 = 46210.24165335 -Hartree energ DENC = -76319.58870737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22796105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.09837554 eigenvalues EBANDS = -7118.78295279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.74375381 eV energy without entropy = -954.84212935 energy(sigma->0) = -954.77654566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4060000E+00 (-0.4054651E+00) number of electron 559.9999925 magnetization augmentation part 51.8779284 magnetization Broyden mixing: rms(total) = 0.81072E+01 rms(broyden)= 0.81016E+01 rms(prec ) = 0.84193E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -76319.58870737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.22796105 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.09702716 eigenvalues EBANDS = -7119.18760441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.14975381 eV energy without entropy = -955.24678097 energy(sigma->0) = -955.18209619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079174E+03 (-0.4694525E+02) number of electron 559.9999937 magnetization augmentation part 42.2491198 magnetization Broyden mixing: rms(total) = 0.37443E+01 rms(broyden)= 0.37420E+01 rms(prec ) = 0.37780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 1.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -77639.10591708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.93340770 PAW double counting = 45814.21282953 -45417.52250521 entropy T*S EENTRO = 0.11556884 eigenvalues EBANDS = -5751.82459887 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23239075 eV energy without entropy = -847.34795959 energy(sigma->0) = -847.27091370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4837718E+00 (-0.1482327E+01) number of electron 559.9999934 magnetization augmentation part 41.5599811 magnetization Broyden mixing: rms(total) = 0.14643E+01 rms(broyden)= 0.14641E+01 rms(prec ) = 0.14932E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.2788 1.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -77861.67443060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.04407038 PAW double counting = 65293.50945625 -64896.49134386 entropy T*S EENTRO = 0.06826656 eigenvalues EBANDS = -5540.16346206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.74861899 eV energy without entropy = -846.81688555 energy(sigma->0) = -846.77137451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3783816E+00 (-0.9879803E-01) number of electron 559.9999929 magnetization augmentation part 41.7608623 magnetization Broyden mixing: rms(total) = 0.61266E+00 rms(broyden)= 0.61244E+00 rms(prec ) = 0.63464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4805 1.0676 1.0676 2.3062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -77970.43567208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.02172890 PAW double counting = 75333.00922121 -74936.00709817 entropy T*S EENTRO = 0.10951124 eigenvalues EBANDS = -5435.02675285 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37023741 eV energy without entropy = -846.47974865 energy(sigma->0) = -846.40674116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4020 total energy-change (2. order) : 0.2860986E-01 (-0.7655908E-01) number of electron 559.9999935 magnetization augmentation part 41.7257478 magnetization Broyden mixing: rms(total) = 0.18019E+00 rms(broyden)= 0.17967E+00 rms(prec ) = 0.19999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 2.4744 1.0921 1.0921 0.6864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78077.07691167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.05405216 PAW double counting = 82128.67855850 -81732.14030297 entropy T*S EENTRO = 0.07364458 eigenvalues EBANDS = -5332.88949251 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34162755 eV energy without entropy = -846.41527213 energy(sigma->0) = -846.36617575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.3010049E-01 (-0.3325722E-01) number of electron 559.9999933 magnetization augmentation part 41.6936536 magnetization Broyden mixing: rms(total) = 0.16314E+00 rms(broyden)= 0.16270E+00 rms(prec ) = 0.18271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 2.5218 1.1107 1.1107 0.6080 0.6080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78109.58496937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07639815 PAW double counting = 82880.44857558 -82483.97805189 entropy T*S EENTRO = 0.07790659 eigenvalues EBANDS = -5301.31021047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31152707 eV energy without entropy = -846.38943366 energy(sigma->0) = -846.33749593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.1843204E-01 (-0.7354941E-02) number of electron 559.9999934 magnetization augmentation part 41.6797413 magnetization Broyden mixing: rms(total) = 0.12117E+00 rms(broyden)= 0.12060E+00 rms(prec ) = 0.14293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1091 2.5251 1.1351 1.1351 0.7825 0.7825 0.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78119.13334342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31182188 PAW double counting = 82911.97817877 -82515.49986962 entropy T*S EENTRO = 0.08747035 eigenvalues EBANDS = -5291.99617733 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29309503 eV energy without entropy = -846.38056538 energy(sigma->0) = -846.32225182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.3004856E-01 (-0.5523446E-02) number of electron 559.9999935 magnetization augmentation part 41.6773869 magnetization Broyden mixing: rms(total) = 0.98718E-01 rms(broyden)= 0.98519E-01 rms(prec ) = 0.11961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 2.5299 1.1890 1.1183 0.8901 0.8901 0.3594 0.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78130.81610414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42208777 PAW double counting = 82710.76950367 -82314.25307842 entropy T*S EENTRO = 0.11291919 eigenvalues EBANDS = -5280.45719890 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26304647 eV energy without entropy = -846.37596567 energy(sigma->0) = -846.30068620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3687 total energy-change (2. order) : 0.1516310E-01 (-0.3491798E-02) number of electron 559.9999933 magnetization augmentation part 41.6747476 magnetization Broyden mixing: rms(total) = 0.58132E-01 rms(broyden)= 0.57722E-01 rms(prec ) = 0.71525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 2.5419 1.3017 1.0026 1.0026 1.0807 0.7109 0.3198 0.3198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78140.40598645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49234259 PAW double counting = 82578.53844802 -82181.99653558 entropy T*S EENTRO = 0.12087814 eigenvalues EBANDS = -5270.95585445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24788338 eV energy without entropy = -846.36876152 energy(sigma->0) = -846.28817609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.5390945E-02 (-0.2507860E-02) number of electron 559.9999932 magnetization augmentation part 41.6745708 magnetization Broyden mixing: rms(total) = 0.47659E-01 rms(broyden)= 0.47353E-01 rms(prec ) = 0.57079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0303 2.5404 1.6626 0.9752 0.9752 0.9989 0.9989 0.4511 0.3353 0.3353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78152.53137642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57184891 PAW double counting = 82453.47042961 -82056.90286155 entropy T*S EENTRO = 0.12583609 eigenvalues EBANDS = -5258.93519342 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24249243 eV energy without entropy = -846.36832853 energy(sigma->0) = -846.28443780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4292221E-02 (-0.1356510E-02) number of electron 559.9999932 magnetization augmentation part 41.6711987 magnetization Broyden mixing: rms(total) = 0.29015E-01 rms(broyden)= 0.28871E-01 rms(prec ) = 0.40585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.5761 2.4989 1.0111 1.0111 1.0534 1.0534 0.8139 0.3963 0.3276 0.3276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78164.56302053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68706329 PAW double counting = 82276.74187437 -81880.14481683 entropy T*S EENTRO = 0.12891896 eigenvalues EBANDS = -5247.04704381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23820021 eV energy without entropy = -846.36711917 energy(sigma->0) = -846.28117320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3425614E-02 (-0.1206267E-02) number of electron 559.9999932 magnetization augmentation part 41.6714276 magnetization Broyden mixing: rms(total) = 0.23483E-01 rms(broyden)= 0.23244E-01 rms(prec ) = 0.30621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0930 2.6153 2.5121 1.0414 1.0414 1.0743 1.0743 0.8121 0.8121 0.3851 0.3275 0.3275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78184.92986954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80673830 PAW double counting = 82067.02269547 -81670.37394217 entropy T*S EENTRO = 0.13458058 eigenvalues EBANDS = -5226.85380158 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23477460 eV energy without entropy = -846.36935518 energy(sigma->0) = -846.27963479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2880614E-03 (-0.6918074E-03) number of electron 559.9999932 magnetization augmentation part 41.6729518 magnetization Broyden mixing: rms(total) = 0.13951E-01 rms(broyden)= 0.13878E-01 rms(prec ) = 0.20203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0724 2.7440 2.5084 1.0510 1.0510 1.1414 1.1414 0.8399 0.8399 0.4900 0.3269 0.3269 0.4083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78191.46823371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82112160 PAW double counting = 82069.84605346 -81673.18959121 entropy T*S EENTRO = 0.13601889 eigenvalues EBANDS = -5220.33925602 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23506266 eV energy without entropy = -846.37108155 energy(sigma->0) = -846.28040229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1094062E-02 (-0.1502008E-03) number of electron 559.9999932 magnetization augmentation part 41.6737017 magnetization Broyden mixing: rms(total) = 0.10153E-01 rms(broyden)= 0.10139E-01 rms(prec ) = 0.15581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 3.1028 2.5542 1.0514 1.0514 1.4032 1.0769 1.0769 1.0932 0.6467 0.6467 0.3270 0.3270 0.3918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78198.94535935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84008134 PAW double counting = 82074.26770896 -81677.60313325 entropy T*S EENTRO = 0.13736273 eigenvalues EBANDS = -5212.89164151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23615672 eV energy without entropy = -846.37351946 energy(sigma->0) = -846.28194430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.3174634E-02 (-0.1524306E-03) number of electron 559.9999932 magnetization augmentation part 41.6732609 magnetization Broyden mixing: rms(total) = 0.67277E-02 rms(broyden)= 0.67062E-02 rms(prec ) = 0.97501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 3.5894 2.5816 1.9209 1.0335 1.0335 1.0853 1.0853 1.0256 0.7342 0.6095 0.6095 0.3270 0.3270 0.3920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78209.87407438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87851321 PAW double counting = 82090.95151298 -81694.28224111 entropy T*S EENTRO = 0.13874013 eigenvalues EBANDS = -5202.01060653 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23933135 eV energy without entropy = -846.37807148 energy(sigma->0) = -846.28557806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2572696E-02 (-0.1123605E-03) number of electron 559.9999932 magnetization augmentation part 41.6729975 magnetization Broyden mixing: rms(total) = 0.55935E-02 rms(broyden)= 0.55747E-02 rms(prec ) = 0.73460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 4.0152 2.5794 2.1465 1.0483 1.0483 1.1021 1.1021 0.9828 0.9828 0.7159 0.7159 0.3270 0.3270 0.3927 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78215.82868632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89465036 PAW double counting = 82108.33952857 -81711.67120027 entropy T*S EENTRO = 0.13997095 eigenvalues EBANDS = -5196.07499169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24190405 eV energy without entropy = -846.38187500 energy(sigma->0) = -846.28856103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2216059E-02 (-0.5206996E-04) number of electron 559.9999932 magnetization augmentation part 41.6727373 magnetization Broyden mixing: rms(total) = 0.47643E-02 rms(broyden)= 0.47558E-02 rms(prec ) = 0.59940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 4.5866 2.6272 2.2847 1.5469 1.0353 1.0353 1.1098 1.1098 0.8537 0.7810 0.7810 0.3270 0.3270 0.3924 0.6184 0.5509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78219.73169083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90098096 PAW double counting = 82124.97309108 -81728.30803646 entropy T*S EENTRO = 0.14061814 eigenvalues EBANDS = -5192.17790734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24412011 eV energy without entropy = -846.38473825 energy(sigma->0) = -846.29099282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1503441E-02 (-0.1766504E-04) number of electron 559.9999932 magnetization augmentation part 41.6725123 magnetization Broyden mixing: rms(total) = 0.34890E-02 rms(broyden)= 0.34642E-02 rms(prec ) = 0.44197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 5.2514 2.8032 2.5605 1.4766 1.0385 1.0385 0.9993 0.9993 0.8807 0.8807 0.8994 0.8001 0.6959 0.3270 0.3270 0.3921 0.5268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78222.27306543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90451123 PAW double counting = 82132.80827009 -81736.14597456 entropy T*S EENTRO = 0.14067774 eigenvalues EBANDS = -5189.63886696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24562355 eV energy without entropy = -846.38630129 energy(sigma->0) = -846.29251613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.7189685E-03 (-0.1536977E-04) number of electron 559.9999932 magnetization augmentation part 41.6723490 magnetization Broyden mixing: rms(total) = 0.21988E-02 rms(broyden)= 0.21812E-02 rms(prec ) = 0.26283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 5.6112 2.8058 2.5008 1.7207 1.0433 1.0433 1.1326 1.1326 0.9877 0.8498 0.8498 0.6804 0.6804 0.6844 0.3270 0.3270 0.3921 0.5225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78223.34388648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90600550 PAW double counting = 82141.40702725 -81744.74642663 entropy T*S EENTRO = 0.14060822 eigenvalues EBANDS = -5188.56849473 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24634252 eV energy without entropy = -846.38695074 energy(sigma->0) = -846.29321193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.4345364E-03 (-0.7356213E-05) number of electron 559.9999932 magnetization augmentation part 41.6724649 magnetization Broyden mixing: rms(total) = 0.20943E-02 rms(broyden)= 0.20799E-02 rms(prec ) = 0.26632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 6.0996 3.0559 2.5362 1.8984 1.0421 1.0421 1.1718 1.1718 0.9984 0.9984 0.8628 0.8628 0.6630 0.6630 0.3270 0.3270 0.3920 0.5703 0.5254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78224.11813770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90531041 PAW double counting = 82136.38655468 -81739.72504209 entropy T*S EENTRO = 0.14054152 eigenvalues EBANDS = -5187.79482821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24677706 eV energy without entropy = -846.38731858 energy(sigma->0) = -846.29362423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.3284341E-03 (-0.4414520E-05) number of electron 559.9999932 magnetization augmentation part 41.6724966 magnetization Broyden mixing: rms(total) = 0.96134E-03 rms(broyden)= 0.94393E-03 rms(prec ) = 0.11325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 7.0376 2.9594 2.5244 2.4439 1.0421 1.0421 1.2887 1.0854 1.0854 1.0043 1.0043 0.9100 0.9100 0.6787 0.6787 0.3270 0.3270 0.3920 0.5373 0.4972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78224.36098216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90499916 PAW double counting = 82136.95387990 -81740.29268037 entropy T*S EENTRO = 0.14044752 eigenvalues EBANDS = -5187.55159387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24710549 eV energy without entropy = -846.38755300 energy(sigma->0) = -846.29392133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.1762753E-03 (-0.1530280E-05) number of electron 559.9999932 magnetization augmentation part 41.6724831 magnetization Broyden mixing: rms(total) = 0.47999E-03 rms(broyden)= 0.47661E-03 rms(prec ) = 0.60822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 7.1874 3.2311 2.5373 2.2782 1.6814 1.0434 1.0434 1.0594 1.0594 1.0518 1.0518 0.9056 0.9056 0.3270 0.3270 0.7470 0.6654 0.6654 0.3920 0.5709 0.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78224.65110216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90624672 PAW double counting = 82134.79208704 -81738.13034946 entropy T*S EENTRO = 0.14039080 eigenvalues EBANDS = -5187.26337906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24728176 eV energy without entropy = -846.38767257 energy(sigma->0) = -846.29407870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6431797E-04 (-0.3870469E-06) number of electron 559.9999932 magnetization augmentation part 41.6724870 magnetization Broyden mixing: rms(total) = 0.36024E-03 rms(broyden)= 0.35925E-03 rms(prec ) = 0.44786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 7.5839 3.5923 2.6120 2.3349 2.3349 1.0398 1.0398 1.1339 1.1339 1.0492 1.0492 0.9033 0.9033 0.8449 0.8449 0.3270 0.3270 0.6530 0.6530 0.3920 0.5411 0.5027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78224.64344953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90615170 PAW double counting = 82135.33621076 -81738.67452709 entropy T*S EENTRO = 0.14033872 eigenvalues EBANDS = -5187.27089499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24734608 eV energy without entropy = -846.38768480 energy(sigma->0) = -846.29412566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4783417E-04 (-0.3282020E-06) number of electron 559.9999932 magnetization augmentation part 41.6724902 magnetization Broyden mixing: rms(total) = 0.39408E-03 rms(broyden)= 0.39287E-03 rms(prec ) = 0.51521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 7.8276 3.7968 2.6414 2.6414 2.0360 1.2841 1.2841 1.0404 1.0404 0.8936 0.8936 1.0360 1.0360 0.9212 0.9212 0.3270 0.3270 0.6804 0.6804 0.7053 0.3920 0.5563 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78224.68127033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90630481 PAW double counting = 82135.11719600 -81738.45531371 entropy T*S EENTRO = 0.14030310 eigenvalues EBANDS = -5187.23343814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24739392 eV energy without entropy = -846.38769701 energy(sigma->0) = -846.29416162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1062974E-04 (-0.1841823E-06) number of electron 559.9999932 magnetization augmentation part 41.6724859 magnetization Broyden mixing: rms(total) = 0.19111E-03 rms(broyden)= 0.18539E-03 rms(prec ) = 0.23379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 7.8007 3.9125 2.7352 2.7352 1.9145 1.9145 1.0406 1.0406 1.1547 1.1547 1.0835 1.0835 0.8797 0.8797 0.3270 0.3270 0.8718 0.7902 0.7121 0.7121 0.3920 0.5730 0.5730 0.5095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78224.70941888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90635749 PAW double counting = 82134.85258595 -81738.19069340 entropy T*S EENTRO = 0.14027513 eigenvalues EBANDS = -5187.20533517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24740455 eV energy without entropy = -846.38767968 energy(sigma->0) = -846.29416292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5884242E-05 (-0.1123015E-06) number of electron 559.9999932 magnetization augmentation part 41.6724859 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46210.24165335 -Hartree energ DENC = -78224.70599505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90643969 PAW double counting = 82134.81309833 -81738.15120789 entropy T*S EENTRO = 0.14025004 eigenvalues EBANDS = -5187.20881990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24741043 eV energy without entropy = -846.38766047 energy(sigma->0) = -846.29416044 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0655 2 -90.0753 3 -90.1160 4 -89.8525 5 -89.8802 6 -90.0498 7 -90.2696 8 -89.9716 9 -90.0134 10 -89.8264 11 -89.8532 12 -90.2125 13 -90.0471 14 -90.1243 15 -90.2097 16 -90.0328 17 -91.0251 18 -89.8560 19 -90.1820 20 -90.0113 21 -90.3134 22 -89.9827 23 -89.9338 24 -90.4260 25 -89.8571 26 -90.3446 27 -90.0218 28 -91.0580 29 -90.6590 30 -90.4505 31 -90.5092 32 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-797.21659 -782.46579 -9.82883 -3.34627 1.53002 augment 335.53291 331.50367 330.44288 0.32928 1.17885 1.83437 Kinetic 10533.75772 10466.76255 10448.74998 3.66472 16.12045 28.48535 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7938304 -26.8042184 -41.6250567 8.1531604 -0.3206535 -0.6431790 in kB -13.5360992 -19.3055142 -29.9800990 5.8722456 -0.2309480 -0.4632443 external PRESSURE = -20.9405708 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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0.160E+01 0.172E-04 -.120E-03 -.113E-03 -.328E+02 -.562E+02 -.177E+03 0.381E+02 0.598E+02 0.182E+03 -.538E+01 -.353E+01 -.524E+01 -.702E-05 -.133E-03 -.226E-03 0.729E+02 -.720E+02 -.113E+03 -.776E+02 0.767E+02 0.109E+03 0.493E+01 -.469E+01 0.430E+01 -.489E-04 -.990E-04 -.963E-04 ----------------------------------------------------------------------------------------------- -.108E+03 -.821E+02 0.828E+02 -.128E-12 0.568E-12 -.458E-11 0.108E+03 0.822E+02 -.828E+02 0.128E-02 -.521E-02 0.760E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.015258 0.077712 0.004954 3.61639 1.20186 7.19583 -0.072612 -0.050225 -0.002759 2.93102 0.85180 14.24868 0.130200 -0.014962 0.033370 0.95336 3.86737 3.50655 -0.034606 0.004871 0.088821 0.88511 3.71588 10.83686 -0.224775 0.370981 -0.858544 3.39957 3.60760 5.35624 0.011898 0.012479 0.050797 3.34100 3.36793 12.56351 0.033417 -0.189850 -0.046802 1.23036 6.14443 8.94875 -0.070306 -0.162874 0.110062 3.67381 6.07690 7.18436 -0.006695 0.009384 0.113374 3.26944 5.75874 14.44037 -0.063049 0.144911 0.019647 1.08088 8.72505 3.43409 0.002718 -0.007056 0.089408 0.83505 8.52989 10.86021 0.301251 -0.168487 -0.116417 3.47900 8.48857 5.35309 0.000009 -0.052186 0.081052 3.34682 8.16883 12.62551 -0.038834 0.036457 -0.084188 6.06295 1.68164 9.06016 0.063139 -0.082102 -0.256499 8.44711 0.95776 7.22042 0.087932 -0.006189 -0.048263 7.88720 1.22412 14.47892 0.022311 0.028113 0.078986 5.78885 3.58967 3.47989 0.010998 0.011808 0.062512 5.82152 4.13223 10.79981 -0.241357 0.911050 -0.320488 8.22723 3.38064 5.37634 0.033601 0.020463 0.086879 8.14585 3.45850 12.55793 0.123108 0.071016 0.116636 6.13485 6.60862 9.02305 -0.038438 -0.090707 0.082042 8.50944 5.88563 7.14719 0.039706 0.035751 0.082373 7.97575 6.42812 15.27016 -0.047836 -0.021082 0.072765 5.86005 8.46696 3.45793 0.007128 0.018371 0.084593 5.72428 9.00627 10.85230 0.310048 -0.669981 0.469504 8.32562 8.27961 5.30484 0.008777 -0.021594 0.100247 8.17132 8.35531 12.76940 0.047482 0.088311 -0.056628 9.39866 3.79362 15.25076 0.117668 -0.068541 0.112587 5.23103 2.20179 15.25502 0.013625 0.096688 0.117465 5.53759 5.08077 16.50527 -0.067141 -0.065882 0.005234 0.67119 0.16173 2.42132 -0.005000 -0.013359 -0.036203 0.76780 0.29346 10.27278 -0.103168 -0.016816 -0.016289 2.91128 2.35946 6.28834 0.000832 0.031695 -0.010817 2.93003 1.79202 12.90296 0.053819 0.140773 -0.002233 1.47831 2.63152 2.52086 0.014187 0.004040 -0.045105 1.49556 2.70844 9.72226 -0.042644 -0.137371 -0.064005 4.04844 4.78404 6.27610 0.014865 -0.106717 -0.059160 3.43305 4.23338 13.94299 0.069391 0.066220 0.068303 4.50654 3.02370 4.31286 0.057027 -0.024663 -0.042367 4.34341 3.66693 11.26079 -0.512981 -0.683505 1.244230 2.14386 4.25717 4.55451 -0.071791 0.019502 -0.048348 1.90579 3.95386 12.03024 0.124885 0.011529 0.153434 2.57870 0.69806 8.34730 0.036684 -0.003033 -0.022976 1.45327 0.69286 14.91301 -0.255263 -0.108630 -0.073329 0.11021 1.42344 7.87481 -0.029847 0.021020 -0.021789 8.73237 2.26882 15.44194 -0.008983 0.074540 -0.026800 0.46855 5.08377 2.57039 0.014602 -0.003011 -0.020993 0.66453 5.14960 10.10374 -0.269831 0.133607 -0.373881 2.97805 7.24526 6.28421 -0.020910 0.084208 -0.064519 3.70555 6.68626 13.16023 0.057657 -0.084510 0.109927 1.58928 7.44464 2.49881 0.010230 -0.013627 -0.038429 1.37728 7.59736 9.65529 -0.041051 0.118536 0.048390 4.08337 9.68223 6.28579 0.018659 -0.054703 -0.031603 3.64208 9.18603 13.86253 -0.000950 0.034712 0.031941 4.61780 7.90053 4.34818 0.052935 0.008646 -0.037642 4.25961 8.49336 11.33067 0.232574 0.131878 -0.227659 2.24916 9.12422 4.50229 -0.065467 0.025168 -0.048188 1.79341 8.40881 12.17449 0.135778 -0.023509 0.080228 2.67365 5.63953 8.39714 0.044077 0.020552 -0.058927 0.25361 6.27231 7.66067 -0.000283 0.048239 -0.062280 9.00433 5.26222 15.93978 0.033686 -0.078981 -0.087947 5.41072 9.63904 2.44869 0.023436 -0.014909 -0.030634 5.58200 0.79556 10.34351 0.077728 -0.049867 0.268754 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2.51757 -0.001012 -0.006503 0.006327 1.91994 2.91559 1.70414 0.005799 -0.010616 0.021688 0.90863 5.97807 2.57133 -0.003548 -0.013135 0.011628 2.02044 7.69333 1.66475 -0.000549 -0.010136 0.039155 5.74587 0.83143 2.53578 0.000846 -0.016808 -0.011604 6.68857 2.58671 1.68167 0.000268 -0.004390 0.025619 5.74850 5.70069 2.54215 0.005325 -0.010766 0.007859 6.74205 7.43679 1.66582 0.007816 -0.014715 0.032642 5.95965 2.22483 13.14351 -0.069389 0.090764 0.047642 0.75469 0.14096 14.49830 0.155241 0.123070 0.073222 7.55995 8.40128 16.29344 0.084675 -0.056198 -0.017477 1.46311 2.65310 15.78553 0.036682 -0.051670 0.007910 1.27873 5.93819 15.53640 0.046123 -0.017507 0.055123 7.52148 5.13661 17.61996 -0.120674 0.061040 0.040016 4.91245 6.04598 18.68871 -0.143921 0.059934 0.006581 3.70639 6.20136 17.57511 0.186119 0.009181 0.350130 ----------------------------------------------------------------------------------- total drift: 0.070283 0.038397 0.053050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2474104308 eV energy without entropy= -846.3876604727 energy(sigma->0) = -846.29416044 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.982 0.499 2.111 4 0.627 0.982 0.504 2.113 5 0.625 1.001 0.535 2.161 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.983 0.506 2.114 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 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 0.472 2.037 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 0.635 1.028 0.554 2.217 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.620 0.941 0.464 2.025 25 0.629 0.982 0.501 2.112 26 0.616 0.967 0.503 2.085 27 0.617 0.980 0.519 2.116 28 0.600 0.892 0.432 1.923 29 0.623 0.955 0.472 2.050 30 0.624 0.966 0.486 2.075 31 0.592 0.876 0.430 1.898 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.238 2.969 0.006 4.213 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 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.253 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.201 48 1.238 2.973 0.009 4.220 49 1.232 2.999 0.005 4.237 50 1.234 2.988 0.006 4.229 51 1.236 2.988 0.006 4.231 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 2.984 0.007 4.232 56 1.235 2.991 0.006 4.231 57 1.232 3.002 0.005 4.240 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 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 4.191 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 2.992 0.007 4.241 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 2.994 0.007 4.242 71 1.230 3.005 0.005 4.240 72 1.233 3.020 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.952 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.242 2.971 0.007 4.220 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.973 0.005 4.207 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.944 0.005 4.182 87 1.229 3.008 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 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.241 2.973 0.006 4.220 93 1.230 3.008 0.005 4.243 94 1.239 2.967 0.005 4.211 95 1.230 2.985 0.005 4.220 96 1.245 2.980 0.010 4.236 97 1.244 2.949 0.011 4.205 98 1.245 2.957 0.011 4.213 99 1.243 2.962 0.010 4.215 100 1.246 2.946 0.011 4.202 101 1.249 2.958 0.014 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 0.146 0.006 0.000 0.153 111 0.146 0.006 0.000 0.152 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.155 114 0.151 0.006 0.000 0.157 115 0.153 0.006 0.000 0.159 116 0.150 0.006 0.000 0.156 117 0.146 0.006 0.000 0.152 -------------------------------------------------- tot 108.09 239.18 16.05 363.33 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1087.805 User time (sec): 867.516 System time (sec): 220.289 Elapsed time (sec): 1088.396 Maximum memory used (kb): 952232. Average memory used (kb): N/A Minor page faults: 311550 Major page faults: 0 Voluntary context switches: 25379