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 2024.09.29 06:03:16 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 = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 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 N 08Apr2002 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 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 0.220 0.526 0.334- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.272 0.396 0.285- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.142 0.455 0.235- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.642 0.479- 53 1.10 52 1.11 12 1.81 13 1.86 5 0.558 0.586 0.507- 55 1.11 57 1.13 56 1.16 12 1.83 6 0.590 0.777 0.479- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.273 0.489 0.292- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.447 0.470 0.353- 45 1.48 44 1.54 25 1.73 27 1.84 11 0.379 0.420 0.494- 47 1.49 46 1.50 26 1.73 25 1.75 12 0.608 0.579 0.439- 22 1.64 21 1.68 4 1.81 5 1.83 13 0.639 0.728 0.433- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.632 0.423 0.428- 64 1.48 63 1.51 22 1.64 28 1.74 15 0.566 0.322 0.357- 65 1.49 66 1.49 30 1.73 28 1.74 16 0.561 0.368 0.553- 67 1.49 68 1.50 29 1.70 28 1.78 17 0.286 0.521 0.193- 33 0.98 7 1.65 18 0.313 0.511 0.363- 9 1.65 7 1.65 19 0.198 0.561 0.159- 40 0.97 8 1.67 20 0.138 0.595 0.281- 41 0.97 8 1.66 21 0.595 0.586 0.331- 54 0.99 12 1.68 22 0.624 0.501 0.455- 14 1.64 12 1.64 23 0.634 0.716 0.323- 61 0.97 13 1.68 24 0.686 0.770 0.448- 62 0.97 13 1.66 25 0.397 0.473 0.408- 10 1.73 9 1.75 11 1.75 26 0.350 0.458 0.579- 48 1.02 49 1.02 11 1.73 27 0.453 0.560 0.335- 51 1.04 50 1.17 10 1.84 28 0.586 0.371 0.445- 15 1.74 14 1.74 16 1.78 29 0.597 0.386 0.637- 69 1.02 70 1.02 16 1.70 30 0.601 0.258 0.318- 72 1.01 71 1.02 15 1.73 31 0.208 0.498 0.392- 1 1.10 32 0.228 0.577 0.358- 1 1.10 33 0.261 0.542 0.163- 17 0.98 34 0.267 0.372 0.351- 2 1.10 35 0.304 0.377 0.259- 2 1.10 36 0.245 0.379 0.241- 2 1.10 37 0.115 0.461 0.185- 3 1.10 38 0.126 0.437 0.297- 3 1.10 39 0.164 0.415 0.212- 3 1.10 40 0.179 0.584 0.115- 19 0.97 41 0.109 0.582 0.307- 20 0.97 42 0.381 0.558 0.278- 9 1.48 43 0.365 0.597 0.429- 9 1.50 44 0.478 0.430 0.415- 10 1.54 45 0.454 0.444 0.261- 10 1.48 46 0.348 0.370 0.453- 11 1.50 47 0.419 0.387 0.531- 11 1.49 48 0.319 0.476 0.567- 26 1.02 49 0.366 0.490 0.622- 26 1.02 50 0.491 0.563 0.320- 27 1.17 51 0.448 0.582 0.398- 27 1.04 52 0.638 0.642 0.551- 4 1.11 53 0.681 0.625 0.468- 4 1.10 54 0.609 0.625 0.301- 21 0.99 55 0.556 0.582 0.581- 5 1.11 56 0.550 0.533 0.480- 5 1.16 57 0.535 0.626 0.480- 5 1.13 58 0.590 0.827 0.449- 6 1.10 59 0.592 0.783 0.552- 6 1.10 60 0.558 0.753 0.464- 6 1.10 61 0.641 0.753 0.285- 23 0.97 62 0.686 0.804 0.494- 24 0.97 63 0.643 0.418 0.330- 14 1.51 64 0.671 0.403 0.483- 14 1.48 65 0.525 0.290 0.390- 15 1.49 66 0.558 0.365 0.278- 15 1.49 67 0.524 0.417 0.562- 16 1.49 68 0.544 0.298 0.564- 16 1.50 69 0.603 0.435 0.654- 29 1.02 70 0.624 0.357 0.653- 29 1.02 71 0.626 0.270 0.275- 30 1.02 72 0.610 0.221 0.360- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.219802430 0.526191800 0.333528420 0.271932530 0.395727180 0.285426890 0.141769030 0.454874030 0.235098050 0.646935290 0.642216810 0.478819590 0.558144600 0.586132800 0.507480410 0.590490120 0.776681240 0.478704310 0.273453540 0.488973890 0.291706750 0.173214050 0.534634280 0.252757560 0.364454300 0.538437220 0.367082290 0.447284020 0.469522890 0.352769230 0.378745730 0.419961340 0.493884210 0.608404190 0.579014600 0.438973370 0.639017140 0.727696530 0.433161260 0.631687070 0.422664240 0.428132260 0.566473560 0.321794360 0.357291130 0.561371940 0.367685710 0.553032880 0.286129520 0.520633050 0.193126460 0.312712220 0.510889380 0.363183510 0.197643170 0.561327870 0.158963940 0.137793750 0.595057550 0.280873760 0.595031930 0.586259040 0.330565920 0.623683750 0.501116160 0.454946670 0.633697980 0.715684910 0.323057730 0.686000000 0.770335270 0.448287240 0.396792010 0.472531340 0.407971480 0.350005450 0.458407370 0.579415420 0.452511810 0.560315490 0.335016330 0.585748500 0.370905690 0.444753130 0.597040600 0.386405720 0.637451160 0.600824370 0.258447020 0.318254490 0.208361500 0.497500710 0.392031540 0.228050650 0.576891190 0.357612810 0.261002040 0.542242760 0.162841220 0.266695790 0.372427010 0.350973630 0.303619460 0.376522450 0.258711540 0.245160010 0.378841310 0.240581870 0.115232490 0.461176590 0.185056490 0.126162150 0.437369850 0.297412390 0.164048220 0.414817490 0.211693590 0.178899030 0.583748430 0.115341120 0.109360820 0.582407060 0.306589060 0.380713150 0.557862770 0.277706970 0.364590280 0.596877660 0.429372580 0.478322230 0.429743230 0.414859170 0.453939500 0.443847900 0.261373870 0.347507790 0.370185280 0.453423630 0.419232390 0.386759490 0.531486490 0.318702150 0.475563860 0.567240980 0.366107020 0.489564880 0.622223940 0.490801970 0.563278710 0.320226310 0.448200650 0.581689480 0.397904510 0.638044670 0.641536830 0.550529700 0.681327400 0.625444550 0.468161650 0.608880030 0.625108530 0.300822670 0.556061550 0.582145630 0.580958960 0.549694190 0.533420120 0.479957430 0.535235870 0.625827640 0.479707610 0.589682270 0.827156820 0.449085720 0.592429170 0.782599300 0.551655750 0.558232560 0.753018860 0.463559150 0.641475250 0.752863270 0.284639620 0.686000190 0.804051700 0.494423580 0.642597280 0.418233840 0.330276390 0.670820280 0.402704710 0.482586390 0.524621320 0.289961910 0.390063400 0.558100280 0.364969820 0.277707690 0.524342630 0.417137210 0.561849800 0.543961460 0.297882280 0.563968700 0.602671380 0.434905930 0.654348480 0.623922720 0.357386120 0.652777350 0.625611730 0.270171800 0.274847260 0.610461710 0.220933160 0.359501220 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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 -0.00050 ROPT = -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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21980243 0.52619180 0.33352842 0.27193253 0.39572718 0.28542689 0.14176903 0.45487403 0.23509805 0.64693529 0.64221681 0.47881959 0.55814460 0.58613280 0.50748041 0.59049012 0.77668124 0.47870431 0.27345354 0.48897389 0.29170675 0.17321405 0.53463428 0.25275756 0.36445430 0.53843722 0.36708229 0.44728402 0.46952289 0.35276923 0.37874573 0.41996134 0.49388421 0.60840419 0.57901460 0.43897337 0.63901714 0.72769653 0.43316126 0.63168707 0.42266424 0.42813226 0.56647356 0.32179436 0.35729113 0.56137194 0.36768571 0.55303288 0.28612952 0.52063305 0.19312646 0.31271222 0.51088938 0.36318351 0.19764317 0.56132787 0.15896394 0.13779375 0.59505755 0.28087376 0.59503193 0.58625904 0.33056592 0.62368375 0.50111616 0.45494667 0.63369798 0.71568491 0.32305773 0.68600000 0.77033527 0.44828724 0.39679201 0.47253134 0.40797148 0.35000545 0.45840737 0.57941542 0.45251181 0.56031549 0.33501633 0.58574850 0.37090569 0.44475313 0.59704060 0.38640572 0.63745116 0.60082437 0.25844702 0.31825449 0.20836150 0.49750071 0.39203154 0.22805065 0.57689119 0.35761281 0.26100204 0.54224276 0.16284122 0.26669579 0.37242701 0.35097363 0.30361946 0.37652245 0.25871154 0.24516001 0.37884131 0.24058187 0.11523249 0.46117659 0.18505649 0.12616215 0.43736985 0.29741239 0.16404822 0.41481749 0.21169359 0.17889903 0.58374843 0.11534112 0.10936082 0.58240706 0.30658906 0.38071315 0.55786277 0.27770697 0.36459028 0.59687766 0.42937258 0.47832223 0.42974323 0.41485917 0.45393950 0.44384790 0.26137387 0.34750779 0.37018528 0.45342363 0.41923239 0.38675949 0.53148649 0.31870215 0.47556386 0.56724098 0.36610702 0.48956488 0.62222394 0.49080197 0.56327871 0.32022631 0.44820065 0.58168948 0.39790451 0.63804467 0.64153683 0.55052970 0.68132740 0.62544455 0.46816165 0.60888003 0.62510853 0.30082267 0.55606155 0.58214563 0.58095896 0.54969419 0.53342012 0.47995743 0.53523587 0.62582764 0.47970761 0.58968227 0.82715682 0.44908572 0.59242917 0.78259930 0.55165575 0.55823256 0.75301886 0.46355915 0.64147525 0.75286327 0.28463962 0.68600019 0.80405170 0.49442358 0.64259728 0.41823384 0.33027639 0.67082028 0.40270471 0.48258639 0.52462132 0.28996191 0.39006340 0.55810028 0.36496982 0.27770769 0.52434263 0.41713721 0.56184980 0.54396146 0.29788228 0.56396870 0.60267138 0.43490593 0.65434848 0.62392272 0.35738612 0.65277735 0.62561173 0.27017180 0.27484726 0.61046171 0.22093316 0.35950122 position of ions in cartesian coordinates (Angst): 6.59407290 10.52383600 5.00292630 8.15797590 7.91454360 4.28140335 4.25307090 9.09748060 3.52647075 19.40805870 12.84433620 7.18229385 16.74433800 11.72265600 7.61220615 17.71470360 15.53362480 7.18056465 8.20360620 9.77947780 4.37560125 5.19642150 10.69268560 3.79136340 10.93362900 10.76874440 5.50623435 13.41852060 9.39045780 5.29153845 11.36237190 8.39922680 7.40826315 18.25212570 11.58029200 6.58460055 19.17051420 14.55393060 6.49741890 18.95061210 8.45328480 6.42198390 16.99420680 6.43588720 5.35936695 16.84115820 7.35371420 8.29549320 8.58388560 10.41266100 2.89689690 9.38136660 10.21778760 5.44775265 5.92929510 11.22655740 2.38445910 4.13381250 11.90115100 4.21310640 17.85095790 11.72518080 4.95848880 18.71051250 10.02232320 6.82420005 19.01093940 14.31369820 4.84586595 20.58000000 15.40670540 6.72430860 11.90376030 9.45062680 6.11957220 10.50016350 9.16814740 8.69123130 13.57535430 11.20630980 5.02524495 17.57245500 7.41811380 6.67129695 17.91121800 7.72811440 9.56176740 18.02473110 5.16894040 4.77381735 6.25084500 9.95001420 5.88047310 6.84151950 11.53782380 5.36419215 7.83006120 10.84485520 2.44261830 8.00087370 7.44854020 5.26460445 9.10858380 7.53044900 3.88067310 7.35480030 7.57682620 3.60872805 3.45697470 9.22353180 2.77584735 3.78486450 8.74739700 4.46118585 4.92144660 8.29634980 3.17540385 5.36697090 11.67496860 1.73011680 3.28082460 11.64814120 4.59883590 11.42139450 11.15725540 4.16560455 10.93770840 11.93755320 6.44058870 14.34966690 8.59486460 6.22288755 13.61818500 8.87695800 3.92060805 10.42523370 7.40370560 6.80135445 12.57697170 7.73518980 7.97229735 9.56106450 9.51127720 8.50861470 10.98321060 9.79129760 9.33335910 14.72405910 11.26557420 4.80339465 13.44601950 11.63378960 5.96856765 19.14134010 12.83073660 8.25794550 20.43982200 12.50889100 7.02242475 18.26640090 12.50217060 4.51234005 16.68184650 11.64291260 8.71438440 16.49082570 10.66840240 7.19936145 16.05707610 12.51655280 7.19561415 17.69046810 16.54313640 6.73628580 17.77287510 15.65198600 8.27483625 16.74697680 15.06037720 6.95338725 19.24425750 15.05726540 4.26959430 20.58000570 16.08103400 7.41635370 19.27791840 8.36467680 4.95414585 20.12460840 8.05409420 7.23879585 15.73863960 5.79923820 5.85095100 16.74300840 7.29939640 4.16561535 15.73027890 8.34274420 8.42774700 16.31884380 5.95764560 8.45953050 18.08014140 8.69811860 9.81522720 18.71768160 7.14772240 9.79166025 18.76835190 5.40343600 4.12270890 18.31385130 4.41866320 5.39251830 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 562994. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7962. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2377 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1443363E+04 (-0.4421341E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -20550.00699600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95296267 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02565029 eigenvalues EBANDS = -1102.82072204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1443.36269543 eV energy without entropy = 1443.33704515 energy(sigma->0) = 1443.35414534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1206856E+04 (-0.1132124E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -20550.00699600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95296267 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03882430 eigenvalues EBANDS = -2309.68952819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 236.50706330 eV energy without entropy = 236.46823899 energy(sigma->0) = 236.49412186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6006462E+03 (-0.5968619E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -20550.00699600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95296267 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03974846 eigenvalues EBANDS = -2910.33665200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.13913635 eV energy without entropy = -364.17888481 energy(sigma->0) = -364.15238584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6688802E+02 (-0.6662619E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -20550.00699600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95296267 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01695327 eigenvalues EBANDS = -2977.20187289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.02715244 eV energy without entropy = -431.04410571 energy(sigma->0) = -431.03280353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1479435E+01 (-0.1476777E+01) number of electron 184.0000018 magnetization augmentation part 8.2364800 magnetization Broyden mixing: rms(total) = 0.42465E+01 rms(broyden)= 0.42441E+01 rms(prec ) = 0.44061E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -20550.00699600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95296267 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01713466 eigenvalues EBANDS = -2978.68148969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.50658785 eV energy without entropy = -432.52372251 energy(sigma->0) = -432.51229940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4531039E+02 (-0.1491090E+02) number of electron 184.0000012 magnetization augmentation part 6.3204385 magnetization Broyden mixing: rms(total) = 0.20735E+01 rms(broyden)= 0.20727E+01 rms(prec ) = 0.21112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1430 1.1430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -20976.54995533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.02014678 PAW double counting = 10107.44430467 -9961.90579044 entropy T*S EENTRO = 0.03948411 eigenvalues EBANDS = -2526.84793945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.19619573 eV energy without entropy = -387.23567984 energy(sigma->0) = -387.20935710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3367705E+01 (-0.1257634E+01) number of electron 184.0000011 magnetization augmentation part 6.0523468 magnetization Broyden mixing: rms(total) = 0.10357E+01 rms(broyden)= 0.10354E+01 rms(prec ) = 0.10609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 1.2859 1.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21115.24286291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.90282280 PAW double counting = 14935.68777230 -14790.81128447 entropy T*S EENTRO = 0.01780033 eigenvalues EBANDS = -2391.98629227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.82849029 eV energy without entropy = -383.84629062 energy(sigma->0) = -383.83442373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1471582E+01 (-0.1900118E+00) number of electron 184.0000012 magnetization augmentation part 6.1381682 magnetization Broyden mixing: rms(total) = 0.42673E+00 rms(broyden)= 0.42668E+00 rms(prec ) = 0.44601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.2603 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21190.76264416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.95463225 PAW double counting = 17192.39007432 -17047.73029083 entropy T*S EENTRO = 0.03763117 eigenvalues EBANDS = -2318.84986523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.35690854 eV energy without entropy = -382.39453971 energy(sigma->0) = -382.36945226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5344888E+00 (-0.1172887E+00) number of electron 184.0000012 magnetization augmentation part 6.1142234 magnetization Broyden mixing: rms(total) = 0.10698E+00 rms(broyden)= 0.10683E+00 rms(prec ) = 0.12747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 2.3225 1.0548 1.0548 0.8796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21273.04843893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.96983969 PAW double counting = 18836.40548114 -18692.02169308 entropy T*S EENTRO = 0.03089550 eigenvalues EBANDS = -2239.76205796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.82241971 eV energy without entropy = -381.85331521 energy(sigma->0) = -381.83271821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7461795E-01 (-0.1247506E-01) number of electron 184.0000012 magnetization augmentation part 6.1041769 magnetization Broyden mixing: rms(total) = 0.90636E-01 rms(broyden)= 0.90581E-01 rms(prec ) = 0.10752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2233 2.2993 1.1681 0.9225 0.8635 0.8635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21293.37570137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55661122 PAW double counting = 18942.33805085 -18797.93443160 entropy T*S EENTRO = 0.04653462 eigenvalues EBANDS = -2219.98241941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.74780176 eV energy without entropy = -381.79433638 energy(sigma->0) = -381.76331330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2101198E-01 (-0.6877982E-02) number of electron 184.0000012 magnetization augmentation part 6.0975423 magnetization Broyden mixing: rms(total) = 0.84842E-01 rms(broyden)= 0.84660E-01 rms(prec ) = 0.10121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 2.1795 1.6471 1.0589 1.0589 0.5915 0.5915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21303.18690721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.71168314 PAW double counting = 18937.16595987 -18792.72144815 entropy T*S EENTRO = 0.04573596 eigenvalues EBANDS = -2210.34536732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.72678978 eV energy without entropy = -381.77252574 energy(sigma->0) = -381.74203510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2692986E-01 (-0.1033305E-01) number of electron 184.0000012 magnetization augmentation part 6.1015040 magnetization Broyden mixing: rms(total) = 0.45573E-01 rms(broyden)= 0.45392E-01 rms(prec ) = 0.61256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 2.3979 2.3979 1.1189 1.1189 0.9381 0.5213 0.5213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21317.66887266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93074703 PAW double counting = 18913.26488945 -18768.76753404 entropy T*S EENTRO = 0.04954822 eigenvalues EBANDS = -2196.11219184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.69985992 eV energy without entropy = -381.74940814 energy(sigma->0) = -381.71637599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1267680E-01 (-0.1037137E-01) number of electron 184.0000012 magnetization augmentation part 6.0965891 magnetization Broyden mixing: rms(total) = 0.76163E-01 rms(broyden)= 0.75997E-01 rms(prec ) = 0.88140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 2.5755 2.5755 1.0921 1.0921 0.9043 0.6753 0.6753 0.3734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21340.16503468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31293456 PAW double counting = 18910.35918215 -18765.80862804 entropy T*S EENTRO = 0.04722154 eigenvalues EBANDS = -2174.03641258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.68718312 eV energy without entropy = -381.73440466 energy(sigma->0) = -381.70292363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1121134E-01 (-0.3652017E-02) number of electron 184.0000012 magnetization augmentation part 6.0973743 magnetization Broyden mixing: rms(total) = 0.35172E-01 rms(broyden)= 0.35085E-01 rms(prec ) = 0.42656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 2.5896 2.5896 1.0925 1.0925 0.9150 0.6028 0.6028 0.3980 0.3980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21350.61838264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47428055 PAW double counting = 18910.35333607 -18765.79055394 entropy T*S EENTRO = 0.04518696 eigenvalues EBANDS = -2163.74339271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.67597178 eV energy without entropy = -381.72115874 energy(sigma->0) = -381.69103410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3634764E-02 (-0.7928423E-03) number of electron 184.0000012 magnetization augmentation part 6.0953285 magnetization Broyden mixing: rms(total) = 0.19311E-01 rms(broyden)= 0.19224E-01 rms(prec ) = 0.27378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 3.0037 2.5732 1.1280 1.1280 0.9087 0.8188 0.8188 0.5803 0.5803 0.4024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21354.62204637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50324405 PAW double counting = 18896.29521732 -18751.72926158 entropy T*S EENTRO = 0.04645046 eigenvalues EBANDS = -2159.77676435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.67960654 eV energy without entropy = -381.72605700 energy(sigma->0) = -381.69509003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7191574E-02 (-0.4958601E-03) number of electron 184.0000012 magnetization augmentation part 6.0949553 magnetization Broyden mixing: rms(total) = 0.20611E-01 rms(broyden)= 0.20586E-01 rms(prec ) = 0.25259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 3.6039 2.5630 1.7626 1.2096 1.0188 1.0188 0.7698 0.7698 0.5384 0.5384 0.4023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21365.62528718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60967751 PAW double counting = 18874.24667762 -18729.66702856 entropy T*S EENTRO = 0.04664812 eigenvalues EBANDS = -2148.90103955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.68679811 eV energy without entropy = -381.73344624 energy(sigma->0) = -381.70234749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1160800E-01 (-0.4705766E-03) number of electron 184.0000012 magnetization augmentation part 6.0937297 magnetization Broyden mixing: rms(total) = 0.24432E-01 rms(broyden)= 0.24427E-01 rms(prec ) = 0.27109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 4.6203 2.4758 2.1840 1.3464 1.0657 1.0657 0.9459 0.7590 0.7590 0.5709 0.5709 0.4031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21376.29928886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69136931 PAW double counting = 18858.35967337 -18713.77760007 entropy T*S EENTRO = 0.04641622 eigenvalues EBANDS = -2138.32253001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.69840612 eV energy without entropy = -381.74482234 energy(sigma->0) = -381.71387819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8638002E-02 (-0.4627528E-03) number of electron 184.0000012 magnetization augmentation part 6.0940906 magnetization Broyden mixing: rms(total) = 0.77260E-02 rms(broyden)= 0.76636E-02 rms(prec ) = 0.91810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 4.9352 2.3999 2.3999 1.0987 1.0987 1.1155 1.1155 0.8418 0.5666 0.5666 0.6615 0.6615 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21382.37212118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72530051 PAW double counting = 18856.54642858 -18711.96230165 entropy T*S EENTRO = 0.04449622 eigenvalues EBANDS = -2132.29240052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.70704412 eV energy without entropy = -381.75154034 energy(sigma->0) = -381.72187620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5099857E-02 (-0.1139087E-03) number of electron 184.0000012 magnetization augmentation part 6.0946291 magnetization Broyden mixing: rms(total) = 0.84991E-02 rms(broyden)= 0.84822E-02 rms(prec ) = 0.96681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 5.1600 2.4877 2.4877 1.2241 1.2241 1.0695 1.0695 0.9025 0.8203 0.8203 0.5670 0.5670 0.6688 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21383.82970910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72685992 PAW double counting = 18859.73607094 -18715.15138063 entropy T*S EENTRO = 0.04432698 eigenvalues EBANDS = -2130.84186602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.71214398 eV energy without entropy = -381.75647096 energy(sigma->0) = -381.72691964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4762192E-02 (-0.4184960E-04) number of electron 184.0000012 magnetization augmentation part 6.0945516 magnetization Broyden mixing: rms(total) = 0.47429E-02 rms(broyden)= 0.47415E-02 rms(prec ) = 0.57217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 5.9165 2.5479 2.3660 1.5813 1.5813 0.9851 0.9851 1.0092 1.0092 0.7669 0.7669 0.7155 0.5671 0.5671 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21384.99011077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72560395 PAW double counting = 18863.44749593 -18718.86204106 entropy T*S EENTRO = 0.04437571 eigenvalues EBANDS = -2129.68578386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.71690617 eV energy without entropy = -381.76128188 energy(sigma->0) = -381.73169807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6888549E-02 (-0.6013681E-04) number of electron 184.0000012 magnetization augmentation part 6.0945179 magnetization Broyden mixing: rms(total) = 0.37215E-02 rms(broyden)= 0.37103E-02 rms(prec ) = 0.43561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 6.5047 2.9521 2.1184 2.0429 1.1970 1.1970 1.0193 1.0193 1.0146 1.0146 0.5671 0.5671 0.7842 0.7842 0.7073 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21386.29230934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71526983 PAW double counting = 18867.25391213 -18722.66550888 entropy T*S EENTRO = 0.04377300 eigenvalues EBANDS = -2128.38248538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.72379472 eV energy without entropy = -381.76756772 energy(sigma->0) = -381.73838572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2937861E-02 (-0.1938220E-04) number of electron 184.0000012 magnetization augmentation part 6.0944921 magnetization Broyden mixing: rms(total) = 0.26049E-02 rms(broyden)= 0.26031E-02 rms(prec ) = 0.30009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 6.8574 3.1530 2.2113 1.9965 1.1389 1.1389 1.2153 1.2153 1.0398 1.0398 0.5672 0.5672 0.7247 0.7247 0.7468 0.7468 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21386.87348930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71135132 PAW double counting = 18867.45196194 -18722.86339009 entropy T*S EENTRO = 0.04337125 eigenvalues EBANDS = -2127.80009162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.72673258 eV energy without entropy = -381.77010383 energy(sigma->0) = -381.74118966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1777662E-02 (-0.1064390E-04) number of electron 184.0000012 magnetization augmentation part 6.0943771 magnetization Broyden mixing: rms(total) = 0.19497E-02 rms(broyden)= 0.19476E-02 rms(prec ) = 0.23150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 7.2600 3.9833 2.4239 2.4239 1.2107 1.2107 1.0644 1.0644 1.1115 1.1115 1.0451 0.5670 0.5670 0.7811 0.7811 0.7524 0.7524 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.07740043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70861229 PAW double counting = 18867.91465158 -18723.32646362 entropy T*S EENTRO = 0.04313577 eigenvalues EBANDS = -2127.59459975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.72851024 eV energy without entropy = -381.77164601 energy(sigma->0) = -381.74288883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2251632E-02 (-0.1274409E-04) number of electron 184.0000012 magnetization augmentation part 6.0942757 magnetization Broyden mixing: rms(total) = 0.16300E-02 rms(broyden)= 0.16283E-02 rms(prec ) = 0.18590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6074 7.6735 4.2931 2.4764 2.4764 1.3541 1.3541 1.1625 1.1625 1.0982 1.0982 0.9588 0.5671 0.5671 0.8356 0.8356 0.4034 0.7590 0.7590 0.7059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.31884615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70433063 PAW double counting = 18869.67882896 -18725.09069082 entropy T*S EENTRO = 0.04285478 eigenvalues EBANDS = -2127.35079319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73076188 eV energy without entropy = -381.77361665 energy(sigma->0) = -381.74504680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7092650E-03 (-0.4673201E-05) number of electron 184.0000012 magnetization augmentation part 6.0942576 magnetization Broyden mixing: rms(total) = 0.18243E-02 rms(broyden)= 0.18237E-02 rms(prec ) = 0.20451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6243 8.0251 4.6833 2.5511 2.5511 1.5562 1.5562 1.0066 1.0066 1.1024 1.1024 0.9640 0.9640 0.9677 0.5670 0.5670 0.4034 0.7635 0.7635 0.6926 0.6926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.43891411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70440153 PAW double counting = 18869.04146365 -18724.45354278 entropy T*S EENTRO = 0.04259565 eigenvalues EBANDS = -2127.23102900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73147114 eV energy without entropy = -381.77406679 energy(sigma->0) = -381.74566969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3981183E-03 (-0.1855254E-05) number of electron 184.0000012 magnetization augmentation part 6.0942289 magnetization Broyden mixing: rms(total) = 0.10055E-02 rms(broyden)= 0.10044E-02 rms(prec ) = 0.11562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6085 8.1786 4.7039 2.5277 2.5277 1.6184 1.6184 1.0358 1.0358 1.1300 1.1300 1.0311 1.0311 0.5671 0.5671 0.4034 0.9126 0.7114 0.7790 0.7790 0.7453 0.7453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.48874152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70396324 PAW double counting = 18868.47440094 -18723.88656123 entropy T*S EENTRO = 0.04243117 eigenvalues EBANDS = -2127.18091578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73186926 eV energy without entropy = -381.77430043 energy(sigma->0) = -381.74601298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1441914E-03 (-0.1139687E-05) number of electron 184.0000012 magnetization augmentation part 6.0942122 magnetization Broyden mixing: rms(total) = 0.50295E-03 rms(broyden)= 0.50128E-03 rms(prec ) = 0.65219E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6790 8.5117 5.3808 2.8415 2.5288 1.9069 1.9069 1.0835 1.0835 1.1664 1.1664 1.0990 1.0990 0.5671 0.5671 0.4034 0.9742 0.8459 0.8459 0.7732 0.7732 0.7072 0.7072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.51304868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70387354 PAW double counting = 18868.01581999 -18723.42804903 entropy T*S EENTRO = 0.04234244 eigenvalues EBANDS = -2127.15650564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73201345 eV energy without entropy = -381.77435589 energy(sigma->0) = -381.74612760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2620831E-03 (-0.1623891E-05) number of electron 184.0000012 magnetization augmentation part 6.0942188 magnetization Broyden mixing: rms(total) = 0.37635E-03 rms(broyden)= 0.37528E-03 rms(prec ) = 0.48512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7212 9.0098 6.0042 3.2305 2.3658 2.0648 2.0648 1.0730 1.0730 1.1753 1.1753 1.1821 1.0134 1.0134 0.9320 0.9320 0.5671 0.5671 0.4034 0.7689 0.7689 0.7606 0.7606 0.6808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.55391398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70386203 PAW double counting = 18867.62702070 -18723.03931967 entropy T*S EENTRO = 0.04213190 eigenvalues EBANDS = -2127.11561044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73227553 eV energy without entropy = -381.77440743 energy(sigma->0) = -381.74631950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7717350E-04 (-0.1345574E-05) number of electron 184.0000012 magnetization augmentation part 6.0942081 magnetization Broyden mixing: rms(total) = 0.35645E-03 rms(broyden)= 0.35541E-03 rms(prec ) = 0.41521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7311 9.2404 6.2263 3.5217 2.3451 2.3451 2.0889 1.0828 1.0828 1.1143 1.1143 1.2411 0.9704 0.9704 0.5671 0.5671 1.0316 1.0316 0.4034 0.7602 0.7602 0.9196 0.7709 0.7709 0.6212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.58042447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70422713 PAW double counting = 18867.63571087 -18723.04809708 entropy T*S EENTRO = 0.04200754 eigenvalues EBANDS = -2127.08933062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73235271 eV energy without entropy = -381.77436025 energy(sigma->0) = -381.74635522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3739696E-04 (-0.2997299E-06) number of electron 184.0000012 magnetization augmentation part 6.0942131 magnetization Broyden mixing: rms(total) = 0.18527E-03 rms(broyden)= 0.18424E-03 rms(prec ) = 0.23371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7789 9.6948 6.5848 4.1192 2.4500 2.4500 1.6417 1.6417 1.1018 1.1018 1.3800 1.0348 1.0348 1.1154 1.1154 0.5671 0.5671 0.4034 0.9437 0.9437 0.7705 0.7705 0.8118 0.8118 0.7279 0.6901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.59506202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70449960 PAW double counting = 18867.78757681 -18723.19994630 entropy T*S EENTRO = 0.04193849 eigenvalues EBANDS = -2127.07495060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73239010 eV energy without entropy = -381.77432859 energy(sigma->0) = -381.74636960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1743240E-04 (-0.2005769E-06) number of electron 184.0000012 magnetization augmentation part 6.0942171 magnetization Broyden mixing: rms(total) = 0.14597E-03 rms(broyden)= 0.14562E-03 rms(prec ) = 0.17718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8286 9.9075 7.3296 4.5181 2.6724 2.4139 2.0512 2.0512 1.0991 1.0991 1.1871 1.1871 1.1200 1.1200 0.9243 0.9243 0.5671 0.5671 0.4034 0.9693 0.8698 0.8698 0.7783 0.7783 0.7421 0.7421 0.6517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.59517926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70428672 PAW double counting = 18867.65935716 -18723.07170854 entropy T*S EENTRO = 0.04187165 eigenvalues EBANDS = -2127.07458919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73240754 eV energy without entropy = -381.77427918 energy(sigma->0) = -381.74636475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1362089E-04 (-0.2523109E-06) number of electron 184.0000012 magnetization augmentation part 6.0942256 magnetization Broyden mixing: rms(total) = 0.14064E-03 rms(broyden)= 0.14032E-03 rms(prec ) = 0.15805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8118 10.0609 7.5958 4.5882 2.5533 2.5533 2.1052 1.9308 1.3101 1.3101 1.1012 1.1012 0.9621 0.9621 1.0967 1.0967 0.5671 0.5671 0.4034 0.9609 0.8778 0.8778 0.7788 0.7788 0.7143 0.7143 0.6752 0.6752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.58998793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70418512 PAW double counting = 18867.79721920 -18723.20954117 entropy T*S EENTRO = 0.04181653 eigenvalues EBANDS = -2127.07966684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73242116 eV energy without entropy = -381.77423769 energy(sigma->0) = -381.74636000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4110059E-05 (-0.1248404E-06) number of electron 184.0000012 magnetization augmentation part 6.0942256 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15026.36184833 -Hartree energ DENC = -21387.58953414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70419109 PAW double counting = 18867.84552394 -18723.25783963 entropy T*S EENTRO = 0.04179810 eigenvalues EBANDS = -2127.08011856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.73242527 eV energy without entropy = -381.77422337 energy(sigma->0) = -381.74635797 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.4671 2 -57.3329 3 -57.9071 4 -57.6717 5 -57.5677 6 -58.0855 7 -92.9247 8 -93.4213 9 -92.8638 10 -92.8937 11 -92.7593 12 -93.1638 13 -93.6653 14 -93.2133 15 -92.8093 16 -92.9582 17 -79.2614 18 -79.4943 19 -80.3671 20 -80.1753 21 -79.5756 22 -79.9183 23 -80.5242 24 -80.3129 25 -71.8791 26 -72.2823 27 -72.1316 28 -72.0371 29 -72.5253 30 -72.2745 31 -41.6142 32 -41.5112 33 -43.3171 34 -41.1341 35 -41.0913 36 -41.1934 37 -41.7049 38 -41.7393 39 -41.6699 40 -44.6676 41 -44.6212 42 -39.5299 43 -39.7378 44 -39.6877 45 -40.0002 46 -39.5837 47 -39.8180 48 -42.9623 49 -42.9827 50 -41.5719 51 -42.5148 52 -41.8870 53 -41.8124 54 -43.5319 55 -41.4505 56 -41.1866 57 -41.1988 58 -41.8468 59 -41.8633 60 -41.7889 61 -44.8583 62 -44.7949 63 -39.8659 64 -39.9362 65 -39.8321 66 -39.7688 67 -39.8586 68 -39.8937 69 -43.2333 70 -43.2035 71 -43.0074 72 -43.0428 E-fermi : -5.2082 XC(G=0): -1.0231 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0967 2.00000 2 -24.9388 2.00000 3 -24.5654 2.00000 4 -24.3837 2.00000 5 -24.2283 2.00000 6 -23.9191 2.00000 7 -23.6741 2.00000 8 -23.3853 2.00000 9 -20.7220 2.00000 10 -20.4936 2.00000 11 -20.4296 2.00000 12 -20.1040 2.00000 13 -19.6353 2.00000 14 -19.1712 2.00000 15 -17.4333 2.00000 16 -17.1556 2.00000 17 -16.9187 2.00000 18 -16.6179 2.00000 19 -16.3449 2.00000 20 -16.1906 2.00000 21 -13.7639 2.00000 22 -13.5121 2.00000 23 -13.4582 2.00000 24 -13.1207 2.00000 25 -12.8802 2.00000 26 -12.7140 2.00000 27 -12.5768 2.00000 28 -12.4374 2.00000 29 -12.2869 2.00000 30 -11.9983 2.00000 31 -11.7587 2.00000 32 -11.6487 2.00000 33 -11.4242 2.00000 34 -11.4141 2.00000 35 -11.3539 2.00000 36 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-5.6567 2.00677 89 -5.6416 2.00899 90 -5.4098 2.05185 91 -5.3816 2.01057 92 -5.3488 1.92173 93 -0.8569 -0.00000 94 -0.7194 -0.00000 95 -0.4848 -0.00000 96 -0.3291 -0.00000 97 -0.2450 -0.00000 98 -0.1605 -0.00000 99 -0.1061 -0.00000 100 -0.0016 -0.00000 101 0.1252 0.00000 102 0.1807 0.00000 103 0.2131 0.00000 104 0.3254 0.00000 105 0.3719 0.00000 106 0.3912 0.00000 107 0.4708 0.00000 108 0.4957 0.00000 109 0.5051 0.00000 110 0.5848 0.00000 111 0.5950 0.00000 112 0.6637 0.00000 113 0.6997 0.00000 114 0.7055 0.00000 115 0.7649 0.00000 116 0.7818 0.00000 117 0.8037 0.00000 118 0.8293 0.00000 119 0.8475 0.00000 120 0.8932 0.00000 121 0.9020 0.00000 122 0.9125 0.00000 123 0.9827 0.00000 124 1.0045 0.00000 125 1.0489 0.00000 126 1.0656 0.00000 127 1.0851 0.00000 128 1.1003 0.00000 129 1.1429 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.173 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.527 17.987 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.310 0.001 -0.003 8.434 -0.003 0.005 0.003 0.004 0.001 -4.307 0.001 -0.003 8.429 -0.002 -0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.422 -0.004 -0.005 8.434 -0.003 0.005 -18.637 0.005 -0.010 -0.010 -0.013 -0.003 8.429 -0.002 0.005 -18.629 0.003 0.003 0.004 0.005 -0.002 8.422 -0.010 0.003 -18.614 total augmentation occupancy for first ion, spin component: 1 7.283 -3.090 0.096 0.197 -0.031 0.014 0.031 -0.005 -3.090 1.339 -0.072 -0.156 0.032 -0.008 -0.017 0.003 0.096 -0.072 1.592 -0.001 -0.006 0.138 -0.003 0.006 0.197 -0.156 -0.001 1.588 0.003 -0.003 0.131 -0.001 -0.031 0.032 -0.006 0.003 1.609 0.006 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4661.54118 4520.23885 5844.56919 610.33499 -507.14312 1175.10435 Hartree 6645.21028 6643.42732 8098.94199 560.85987 -437.68757 1156.91596 E(xc) -722.98796 -723.49273 -723.44502 0.06746 -0.37827 -0.18059 Local -13291.80042-13156.73317-15917.24492 -1173.02165 925.04083 -2335.82104 n-local -62.84896 -59.70598 -59.49833 -1.86545 1.74636 -2.08166 augment 10.55850 10.14974 9.69473 -0.18529 1.29854 -0.00924 Kinetic 2741.68799 2739.44941 2719.68436 8.01434 17.72987 8.20371 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.8766373 -13.9038021 -14.5352586 4.2042741 0.6066341 2.1314776 in kB -1.0461572 -2.4751507 -2.5875624 0.7484436 0.1079928 0.3794450 external PRESSURE = -2.0362901 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.105E+03 -.314E+02 -.107E+03 -.104E+03 0.301E+02 0.103E+03 -.113E+01 0.129E+01 0.325E+01 -.705E-04 0.481E-04 -.388E-05 0.633E+02 0.185E+03 0.271E+02 -.629E+02 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-.283E+02 -.567E+02 -.579E+02 0.295E+02 0.635E+02 0.598E+02 -.114E+01 -.688E+01 -.186E+01 0.513E-04 -.314E-04 0.196E-03 -.768E+02 0.577E+02 -.471E+02 0.823E+02 -.617E+02 0.487E+02 -.560E+01 0.410E+01 -.168E+01 0.355E-04 0.286E-05 0.212E-03 -.717E+02 0.112E+02 0.647E+02 0.770E+02 -.954E+01 -.695E+02 -.521E+01 -.164E+01 0.472E+01 0.328E-04 0.590E-04 0.404E-04 -.362E+02 0.838E+02 -.328E+02 0.382E+02 -.893E+02 0.372E+02 -.199E+01 0.542E+01 -.436E+01 0.114E-04 0.381E-04 0.133E-03 ----------------------------------------------------------------------------------------------- 0.268E+02 -.478E+02 -.357E+02 -.277E-12 0.384E-12 0.554E-12 -.269E+02 0.478E+02 0.356E+02 0.297E-02 0.459E-02 0.935E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.59407 10.52384 5.00293 -0.036726 -0.016526 -0.026543 8.15798 7.91454 4.28140 -0.020906 -0.019364 -0.015828 4.25307 9.09748 3.52647 -0.030444 -0.026773 -0.017806 19.40806 12.84434 7.18229 0.403703 0.201298 0.198211 16.74434 11.72266 7.61221 -1.365908 -1.100106 -1.015098 17.71470 15.53362 7.18056 0.074231 -0.056782 -0.020403 8.20361 9.77948 4.37560 0.106213 0.016474 0.068782 5.19642 10.69269 3.79136 0.032573 -0.055524 0.070125 10.93363 10.76874 5.50623 -0.557642 -0.152362 -0.126249 13.41852 9.39046 5.29154 0.469159 1.417820 0.748289 11.36237 8.39923 7.40826 -0.158801 -0.163592 -0.243970 18.25213 11.58029 6.58460 -0.500568 -0.126972 -0.654669 19.17051 14.55393 6.49742 0.076658 0.011681 0.001813 18.95061 8.45328 6.42198 0.078833 -0.090226 -0.423709 16.99421 6.43589 5.35937 -0.131503 -0.214479 -0.432739 16.84116 7.35371 8.29549 -0.349283 -0.295073 -0.754386 8.58389 10.41266 2.89690 -0.042244 0.027738 -0.054579 9.38137 10.21779 5.44775 -0.280757 0.022576 0.054979 5.92930 11.22656 2.38446 -0.074360 0.056163 -0.112936 4.13381 11.90115 4.21311 -0.143962 0.083805 0.028289 17.85096 11.72518 4.95849 0.313659 0.163428 0.442602 18.71051 10.02232 6.82420 0.319536 0.034262 0.113631 19.01094 14.31370 4.84587 0.070500 0.032063 0.083247 20.58000 15.40671 6.72431 0.033644 0.130680 -0.147559 11.90376 9.45063 6.11957 -0.152385 -0.200456 -0.172482 10.50016 9.16815 8.69123 0.099231 -0.025029 -0.071697 13.57535 11.20631 5.02524 4.513955 -1.417012 0.144297 17.57246 7.41811 6.67130 0.146473 0.397338 0.773237 17.91122 7.72811 9.56177 0.518523 0.061547 0.431512 18.02473 5.16894 4.77382 -0.170455 0.227648 0.059988 6.25085 9.95001 5.88047 -0.013502 0.008202 0.010802 6.84152 11.53782 5.36419 -0.011777 -0.004933 -0.003707 7.83006 10.84486 2.44262 0.023077 -0.025112 0.014048 8.00087 7.44854 5.26460 -0.012409 0.008789 0.038466 9.10858 7.53045 3.88067 -0.002762 0.023869 -0.009236 7.35480 7.57683 3.60873 -0.000909 -0.022850 -0.010600 3.45697 9.22353 2.77585 0.007552 -0.016119 0.005803 3.78486 8.74740 4.46119 0.012257 0.015861 -0.023099 4.92145 8.29635 3.17540 -0.010169 0.010737 -0.002543 5.36697 11.67497 1.73012 0.058640 -0.043999 0.068667 3.28082 11.64814 4.59884 0.040996 0.002392 -0.017919 11.42139 11.15726 4.16560 -0.396428 -0.019208 -0.108588 10.93771 11.93755 6.44059 0.048857 -0.041429 0.001965 14.34967 8.59486 6.22289 -0.184775 0.422165 -0.437858 13.61818 8.87696 3.92061 -0.263728 -0.312630 -0.236738 10.42523 7.40371 6.80135 0.010552 -0.037009 0.191345 12.57697 7.73519 7.97230 -0.061317 0.048115 -0.006806 9.56106 9.51128 8.50861 -0.086844 0.008150 -0.005860 10.98321 9.79130 9.33336 0.039950 0.011256 0.037027 14.72406 11.26557 4.80339 -3.406345 0.451243 0.623042 13.44602 11.63379 5.96857 0.504594 -0.040074 -0.454597 19.14134 12.83074 8.25795 0.485768 0.143563 -0.078029 20.43982 12.50889 7.02242 0.280235 0.256109 0.146080 18.26640 12.50217 4.51234 -0.237983 -0.214256 0.287235 16.68185 11.64291 8.71438 0.340700 0.180664 -0.411006 16.49083 10.66840 7.19936 -1.028249 1.262168 0.724101 16.05708 12.51655 7.19561 0.285392 -0.869049 0.469563 17.69047 16.54314 6.73629 0.037278 -0.051225 0.012243 17.77288 15.65199 8.27484 0.024393 -0.014480 -0.027167 16.74698 15.06038 6.95339 0.063728 -0.052062 -0.011795 19.24426 15.05727 4.26959 -0.002728 0.052987 -0.060612 20.58001 16.08103 7.41635 0.035009 0.151114 0.081747 19.27792 8.36468 4.95415 0.003042 -0.052679 0.176186 20.12461 8.05409 7.23880 0.057395 -0.161965 0.048288 15.73864 5.79924 5.85095 0.003244 -0.004495 0.016294 16.74301 7.29940 4.16562 0.012421 -0.045714 0.048521 15.73028 8.34274 8.42775 0.041273 -0.012429 -0.051451 16.31884 5.95765 8.45953 0.069804 0.120010 0.014610 18.08014 8.69812 9.81523 -0.005861 -0.013060 0.037382 18.71768 7.14772 9.79166 -0.108235 0.073507 -0.042105 18.76835 5.40344 4.12271 0.064067 0.006406 -0.053460 18.31385 4.41866 5.39252 0.042847 -0.126776 0.071415 ----------------------------------------------------------------------------------- total drift: -0.002897 -0.002746 -0.027437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.7324252670 eV energy without entropy= -381.7742233700 energy(sigma->0) = -381.74635797 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.495 0.013 2.180 2 0.672 1.505 0.017 2.194 3 0.672 1.503 0.017 2.192 4 0.675 1.515 0.014 2.204 5 0.668 1.483 0.016 2.167 6 0.671 1.499 0.017 2.187 7 0.667 0.963 0.335 1.965 8 0.673 0.963 0.321 1.956 9 0.682 0.966 0.271 1.919 10 0.684 0.955 0.212 1.851 11 0.679 0.981 0.235 1.894 12 0.669 0.982 0.353 2.004 13 0.671 0.957 0.318 1.947 14 0.673 0.964 0.276 1.913 15 0.679 0.983 0.239 1.900 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.237 2.973 0.005 4.215 19 1.242 2.952 0.010 4.204 20 1.245 2.946 0.010 4.201 21 1.244 2.933 0.010 4.187 22 1.233 2.987 0.004 4.224 23 1.242 2.951 0.010 4.204 24 1.245 2.947 0.011 4.203 25 0.974 2.205 0.006 3.186 26 0.964 2.233 0.014 3.211 27 1.003 2.071 0.014 3.088 28 0.975 2.191 0.006 3.171 29 0.962 2.247 0.014 3.222 30 0.965 2.231 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.146 0.001 0.000 0.147 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.131 0.002 0.000 0.134 51 0.157 0.004 0.000 0.161 52 0.158 0.002 0.000 0.160 53 0.159 0.002 0.000 0.162 54 0.147 0.006 0.000 0.153 55 0.159 0.002 0.000 0.161 56 0.151 0.002 0.000 0.153 57 0.155 0.002 0.000 0.157 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.62 3.03 91.75 total amount of memory used by VASP MPI-rank0 562994. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7962. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 701.128 User time (sec): 629.992 System time (sec): 71.136 Elapsed time (sec): 704.352 Maximum memory used (kb): 1306764. Average memory used (kb): N/A Minor page faults: 381955 Major page faults: 0 Voluntary context switches: 12785