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 06:29:20 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 0.203 0.532 0.300- 31 1.10 32 1.11 8 1.83 7 1.87 2 0.253 0.396 0.260- 36 1.09 34 1.09 35 1.10 7 1.85 3 0.123 0.459 0.207- 39 1.10 38 1.11 37 1.11 8 1.86 4 0.658 0.643 0.506- 52 1.10 53 1.11 13 1.84 12 1.89 5 0.560 0.577 0.517- 56 1.10 57 1.10 55 1.12 12 1.93 6 0.607 0.778 0.504- 60 1.11 58 1.11 59 1.13 13 1.91 7 0.255 0.488 0.261- 17 1.66 18 1.69 2 1.85 1 1.87 8 0.157 0.535 0.221- 20 1.65 19 1.66 1 1.83 3 1.86 9 0.350 0.542 0.338- 42 1.40 43 1.41 18 1.66 25 1.76 10 0.439 0.474 0.344- 44 1.43 45 1.46 27 1.71 25 1.73 11 0.365 0.424 0.463- 46 1.48 47 1.49 26 1.75 25 1.78 12 0.619 0.575 0.466- 21 1.68 22 1.70 4 1.89 5 1.93 13 0.656 0.727 0.457- 24 1.67 23 1.76 4 1.84 6 1.91 14 0.651 0.423 0.464- 63 1.52 64 1.53 22 1.68 28 1.76 15 0.583 0.324 0.388- 65 1.46 66 1.50 30 1.72 28 1.77 16 0.578 0.360 0.579- 67 1.53 68 1.54 28 1.74 29 1.76 17 0.265 0.510 0.156- 33 1.06 7 1.66 18 0.301 0.503 0.322- 9 1.66 7 1.69 19 0.179 0.558 0.124- 40 1.01 8 1.66 20 0.125 0.593 0.267- 41 1.04 8 1.65 21 0.619 0.580 0.354- 54 0.97 12 1.68 22 0.646 0.504 0.494- 14 1.68 12 1.70 23 0.668 0.708 0.345- 61 1.04 13 1.76 24 0.698 0.780 0.472- 62 0.97 13 1.67 25 0.386 0.483 0.386- 10 1.73 9 1.76 11 1.78 26 0.330 0.456 0.548- 48 1.00 49 1.06 11 1.75 27 0.463 0.552 0.356- 51 0.95 50 1.08 10 1.71 28 0.604 0.373 0.476- 16 1.74 14 1.76 15 1.77 29 0.611 0.381 0.672- 70 1.02 69 1.07 16 1.76 30 0.615 0.261 0.344- 71 0.98 72 1.08 15 1.72 31 0.191 0.503 0.357- 1 1.10 32 0.214 0.583 0.320- 1 1.11 33 0.244 0.547 0.126- 17 1.06 34 0.248 0.368 0.321- 2 1.09 35 0.284 0.373 0.236- 2 1.10 36 0.226 0.382 0.215- 2 1.09 37 0.097 0.470 0.157- 3 1.11 38 0.106 0.445 0.271- 3 1.11 39 0.143 0.416 0.185- 3 1.10 40 0.160 0.589 0.090- 19 1.01 41 0.093 0.579 0.283- 20 1.04 42 0.366 0.565 0.257- 9 1.40 43 0.346 0.597 0.398- 9 1.41 44 0.459 0.418 0.388- 10 1.43 45 0.439 0.458 0.249- 10 1.46 46 0.334 0.377 0.419- 11 1.48 47 0.404 0.387 0.499- 11 1.49 48 0.300 0.473 0.533- 26 1.00 49 0.343 0.494 0.589- 26 1.06 50 0.485 0.570 0.305- 27 1.08 51 0.472 0.579 0.404- 27 0.95 52 0.657 0.643 0.580- 4 1.10 53 0.693 0.630 0.490- 4 1.11 54 0.628 0.622 0.326- 21 0.97 55 0.554 0.573 0.590- 5 1.12 56 0.538 0.539 0.486- 5 1.10 57 0.542 0.624 0.500- 5 1.10 58 0.605 0.829 0.475- 6 1.11 59 0.611 0.783 0.579- 6 1.13 60 0.574 0.755 0.495- 6 1.11 61 0.664 0.752 0.308- 23 1.04 62 0.702 0.806 0.527- 24 0.97 63 0.661 0.417 0.364- 14 1.52 64 0.690 0.398 0.519- 14 1.53 65 0.540 0.295 0.417- 15 1.46 66 0.575 0.364 0.305- 15 1.50 67 0.536 0.403 0.591- 16 1.53 68 0.566 0.285 0.589- 16 1.54 69 0.617 0.434 0.675- 29 1.07 70 0.640 0.358 0.685- 29 1.02 71 0.636 0.268 0.295- 30 0.98 72 0.622 0.214 0.378- 30 1.08 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) 0.203216950 0.531800320 0.300397560 0.253173250 0.395764950 0.259586950 0.122708040 0.458757490 0.207304710 0.657670810 0.642892870 0.506489910 0.559620380 0.577216950 0.516712270 0.607169610 0.777849730 0.504145150 0.255042840 0.488389890 0.261355870 0.156821250 0.535466240 0.221245260 0.349741480 0.542333000 0.338488000 0.439440890 0.474354130 0.343987780 0.364533270 0.423949890 0.463233150 0.618708640 0.575090560 0.466006130 0.655557540 0.727067290 0.457241860 0.650958930 0.423301630 0.463655000 0.582561290 0.323577730 0.387536430 0.577902510 0.359951200 0.578525840 0.264574410 0.510182600 0.156116830 0.301428980 0.503394330 0.321551060 0.179486600 0.557558520 0.124392650 0.124940410 0.593318590 0.266823220 0.618835280 0.580155750 0.353991970 0.646087190 0.503952220 0.494250870 0.668362220 0.708313280 0.345395010 0.697984310 0.779778920 0.472352230 0.386008630 0.483285590 0.386286990 0.330135190 0.455924580 0.547690620 0.462968750 0.551553590 0.355894360 0.603517940 0.372564420 0.476000730 0.610972450 0.381145260 0.671637710 0.614928170 0.260626670 0.343709390 0.190689320 0.502959870 0.357459140 0.213809040 0.583040760 0.319673550 0.244208670 0.547344830 0.126413140 0.247512720 0.368226230 0.321117390 0.284114080 0.372515540 0.235693110 0.225993920 0.381781120 0.215479480 0.096885080 0.469888060 0.156507480 0.105983410 0.445336540 0.270627540 0.143001630 0.416043270 0.184808190 0.159521550 0.588768470 0.089848630 0.092640020 0.578856700 0.283073000 0.366346960 0.565009800 0.256611540 0.345624970 0.596661700 0.397665380 0.459222630 0.417944820 0.387606220 0.438628490 0.458057760 0.249423850 0.333886010 0.376623490 0.419040120 0.403959330 0.387323180 0.499338760 0.299705770 0.472867150 0.533257920 0.343406170 0.494350950 0.588853340 0.485000210 0.570358020 0.304668810 0.471546100 0.579391960 0.404445230 0.657023760 0.642564820 0.579915370 0.692845600 0.630479850 0.490082850 0.628227420 0.621685960 0.326275630 0.553734800 0.573215350 0.590484880 0.537840950 0.539484390 0.486492240 0.542420210 0.624308190 0.499646480 0.605345350 0.829027570 0.475491970 0.610561150 0.782853450 0.578627520 0.573701000 0.755248910 0.495376610 0.664415000 0.751735200 0.308345960 0.701570650 0.805664230 0.526854510 0.660551600 0.417364840 0.364431780 0.690408160 0.398318180 0.519495210 0.540087930 0.295415540 0.417333850 0.574594150 0.364245600 0.305385970 0.535987580 0.402965730 0.590527720 0.565877560 0.285293250 0.588605670 0.617428060 0.433913910 0.674773540 0.640332070 0.357823110 0.684823100 0.636310450 0.268439850 0.295058110 0.621670160 0.214388410 0.378162180 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) 0.20321695 0.53180032 0.30039756 0.25317325 0.39576495 0.25958695 0.12270804 0.45875749 0.20730471 0.65767081 0.64289287 0.50648991 0.55962038 0.57721695 0.51671227 0.60716961 0.77784973 0.50414515 0.25504284 0.48838989 0.26135587 0.15682125 0.53546624 0.22124526 0.34974148 0.54233300 0.33848800 0.43944089 0.47435413 0.34398778 0.36453327 0.42394989 0.46323315 0.61870864 0.57509056 0.46600613 0.65555754 0.72706729 0.45724186 0.65095893 0.42330163 0.46365500 0.58256129 0.32357773 0.38753643 0.57790251 0.35995120 0.57852584 0.26457441 0.51018260 0.15611683 0.30142898 0.50339433 0.32155106 0.17948660 0.55755852 0.12439265 0.12494041 0.59331859 0.26682322 0.61883528 0.58015575 0.35399197 0.64608719 0.50395222 0.49425087 0.66836222 0.70831328 0.34539501 0.69798431 0.77977892 0.47235223 0.38600863 0.48328559 0.38628699 0.33013519 0.45592458 0.54769062 0.46296875 0.55155359 0.35589436 0.60351794 0.37256442 0.47600073 0.61097245 0.38114526 0.67163771 0.61492817 0.26062667 0.34370939 0.19068932 0.50295987 0.35745914 0.21380904 0.58304076 0.31967355 0.24420867 0.54734483 0.12641314 0.24751272 0.36822623 0.32111739 0.28411408 0.37251554 0.23569311 0.22599392 0.38178112 0.21547948 0.09688508 0.46988806 0.15650748 0.10598341 0.44533654 0.27062754 0.14300163 0.41604327 0.18480819 0.15952155 0.58876847 0.08984863 0.09264002 0.57885670 0.28307300 0.36634696 0.56500980 0.25661154 0.34562497 0.59666170 0.39766538 0.45922263 0.41794482 0.38760622 0.43862849 0.45805776 0.24942385 0.33388601 0.37662349 0.41904012 0.40395933 0.38732318 0.49933876 0.29970577 0.47286715 0.53325792 0.34340617 0.49435095 0.58885334 0.48500021 0.57035802 0.30466881 0.47154610 0.57939196 0.40444523 0.65702376 0.64256482 0.57991537 0.69284560 0.63047985 0.49008285 0.62822742 0.62168596 0.32627563 0.55373480 0.57321535 0.59048488 0.53784095 0.53948439 0.48649224 0.54242021 0.62430819 0.49964648 0.60534535 0.82902757 0.47549197 0.61056115 0.78285345 0.57862752 0.57370100 0.75524891 0.49537661 0.66441500 0.75173520 0.30834596 0.70157065 0.80566423 0.52685451 0.66055160 0.41736484 0.36443178 0.69040816 0.39831818 0.51949521 0.54008793 0.29541554 0.41733385 0.57459415 0.36424560 0.30538597 0.53598758 0.40296573 0.59052772 0.56587756 0.28529325 0.58860567 0.61742806 0.43391391 0.67477354 0.64033207 0.35782311 0.68482310 0.63631045 0.26843985 0.29505811 0.62167016 0.21438841 0.37816218 position of ions in cartesian coordinates (Angst): 6.09650850 10.63600640 4.50596340 7.59519750 7.91529900 3.89380425 3.68124120 9.17514980 3.10957065 19.73012430 12.85785740 7.59734865 16.78861140 11.54433900 7.75068405 18.21508830 15.55699460 7.56217725 7.65128520 9.76779780 3.92033805 4.70463750 10.70932480 3.31867890 10.49224440 10.84666000 5.07732000 13.18322670 9.48708260 5.15981670 10.93599810 8.47899780 6.94849725 18.56125920 11.50181120 6.99009195 19.66672620 14.54134580 6.85862790 19.52876790 8.46603260 6.95482500 17.47683870 6.47155460 5.81304645 17.33707530 7.19902400 8.67788760 7.93723230 10.20365200 2.34175245 9.04286940 10.06788660 4.82326590 5.38459800 11.15117040 1.86588975 3.74821230 11.86637180 4.00234830 18.56505840 11.60311500 5.30987955 19.38261570 10.07904440 7.41376305 20.05086660 14.16626560 5.18092515 20.93952930 15.59557840 7.08528345 11.58025890 9.66571180 5.79430485 9.90405570 9.11849160 8.21535930 13.88906250 11.03107180 5.33841540 18.10553820 7.45128840 7.14001095 18.32917350 7.62290520 10.07456565 18.44784510 5.21253340 5.15564085 5.72067960 10.05919740 5.36188710 6.41427120 11.66081520 4.79510325 7.32626010 10.94689660 1.89619710 7.42538160 7.36452460 4.81676085 8.52342240 7.45031080 3.53539665 6.77981760 7.63562240 3.23219220 2.90655240 9.39776120 2.34761220 3.17950230 8.90673080 4.05941310 4.29004890 8.32086540 2.77212285 4.78564650 11.77536940 1.34772945 2.77920060 11.57713400 4.24609500 10.99040880 11.30019600 3.84917310 10.36874910 11.93323400 5.96498070 13.77667890 8.35889640 5.81409330 13.15885470 9.16115520 3.74135775 10.01658030 7.53246980 6.28560180 12.11877990 7.74646360 7.49008140 8.99117310 9.45734300 7.99886880 10.30218510 9.88701900 8.83280010 14.55000630 11.40716040 4.57003215 14.14638300 11.58783920 6.06667845 19.71071280 12.85129640 8.69873055 20.78536800 12.60959700 7.35124275 18.84682260 12.43371920 4.89413445 16.61204400 11.46430700 8.85727320 16.13522850 10.78968780 7.29738360 16.27260630 12.48616380 7.49469720 18.16036050 16.58055140 7.13237955 18.31683450 15.65706900 8.67941280 17.21103000 15.10497820 7.43064915 19.93245000 15.03470400 4.62518940 21.04711950 16.11328460 7.90281765 19.81654800 8.34729680 5.46647670 20.71224480 7.96636360 7.79242815 16.20263790 5.90831080 6.26000775 17.23782450 7.28491200 4.58078955 16.07962740 8.05931460 8.85791580 16.97632680 5.70586500 8.82908505 18.52284180 8.67827820 10.12160310 19.20996210 7.15646220 10.27234650 19.08931350 5.36879700 4.42587165 18.65010480 4.28776820 5.67243270 -------------------------------------------------------------------------------------------------------- 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 563055. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8023. 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 2418 Maximum index for augmentation-charges 1428 (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) : 0.1433285E+04 (-0.4407263E+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 = 13595.08269207 -Hartree energ DENC = -19138.41161289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.48730615 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00825587 eigenvalues EBANDS = -1091.71471896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1433.28536269 eV energy without entropy = 1433.29361856 energy(sigma->0) = 1433.28811464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1207949E+04 (-0.1132935E+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 = 13595.08269207 -Hartree energ DENC = -19138.41161289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.48730615 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03161538 eigenvalues EBANDS = -2299.70392058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.33603231 eV energy without entropy = 225.30441694 energy(sigma->0) = 225.32549386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5841944E+03 (-0.5803859E+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 = 13595.08269207 -Hartree energ DENC = -19138.41161289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.48730615 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03042315 eigenvalues EBANDS = -2883.89715911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.85839845 eV energy without entropy = -358.88882159 energy(sigma->0) = -358.86853950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7137445E+02 (-0.7104904E+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 = 13595.08269207 -Hartree energ DENC = -19138.41161289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.48730615 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01315264 eigenvalues EBANDS = -2955.25434326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.23285310 eV energy without entropy = -430.24600574 energy(sigma->0) = -430.23723731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1656732E+01 (-0.1652951E+01) number of electron 183.9999952 magnetization augmentation part 8.1779265 magnetization Broyden mixing: rms(total) = 0.42064E+01 rms(broyden)= 0.42040E+01 rms(prec ) = 0.43682E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19138.41161289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.48730615 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01314162 eigenvalues EBANDS = -2956.91106473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.88958559 eV energy without entropy = -431.90272721 energy(sigma->0) = -431.89396613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4543642E+02 (-0.1474849E+02) number of electron 183.9999968 magnetization augmentation part 6.2424710 magnetization Broyden mixing: rms(total) = 0.20612E+01 rms(broyden)= 0.20604E+01 rms(prec ) = 0.20996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 1.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19562.72343315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.51486443 PAW double counting = 9983.97391754 -9838.31128163 entropy T*S EENTRO = 0.05226383 eigenvalues EBANDS = -2507.28389370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.45316501 eV energy without entropy = -386.50542884 energy(sigma->0) = -386.47058629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3395464E+01 (-0.1322128E+01) number of electron 183.9999966 magnetization augmentation part 5.9885799 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01 rms(prec ) = 0.10662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 1.2745 1.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19695.94310095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.17913536 PAW double counting = 14608.97196601 -14463.86706520 entropy T*S EENTRO = 0.02531275 eigenvalues EBANDS = -2377.74834621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05770059 eV energy without entropy = -383.08301333 energy(sigma->0) = -383.06613817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1512735E+01 (-0.2013388E+00) number of electron 183.9999964 magnetization augmentation part 6.0737167 magnetization Broyden mixing: rms(total) = 0.42670E+00 rms(broyden)= 0.42666E+00 rms(prec ) = 0.44528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.2817 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19769.20297488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.24925236 PAW double counting = 16761.83695242 -16616.93052562 entropy T*S EENTRO = 0.04253734 eigenvalues EBANDS = -2306.86460529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.54496600 eV energy without entropy = -381.58750334 energy(sigma->0) = -381.55914511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5569468E+00 (-0.7324851E-01) number of electron 183.9999965 magnetization augmentation part 6.0411332 magnetization Broyden mixing: rms(total) = 0.12392E+00 rms(broyden)= 0.12380E+00 rms(prec ) = 0.14365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 2.2311 0.9941 0.9941 1.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19851.98378425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.46886785 PAW double counting = 18401.94804829 -18257.31419600 entropy T*S EENTRO = 0.04159393 eigenvalues EBANDS = -2227.47294664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.98801915 eV energy without entropy = -381.02961308 energy(sigma->0) = -381.00188379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.3988713E-01 (-0.4940182E-01) number of electron 183.9999964 magnetization augmentation part 6.0377064 magnetization Broyden mixing: rms(total) = 0.75691E-01 rms(broyden)= 0.75601E-01 rms(prec ) = 0.92281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 2.2623 1.3349 1.0034 1.0034 0.7180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19869.38383834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.82211713 PAW double counting = 18405.98488605 -18261.28971586 entropy T*S EENTRO = 0.02702725 eigenvalues EBANDS = -2210.43300592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94813202 eV energy without entropy = -380.97515927 energy(sigma->0) = -380.95714110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2836707E-01 (-0.3578570E-02) number of electron 183.9999964 magnetization augmentation part 6.0333095 magnetization Broyden mixing: rms(total) = 0.55639E-01 rms(broyden)= 0.55625E-01 rms(prec ) = 0.71476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 2.0469 1.9570 1.0134 1.0134 0.9319 0.9319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19882.79223898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.14011710 PAW double counting = 18444.21077376 -18299.48053494 entropy T*S EENTRO = 0.03014619 eigenvalues EBANDS = -2197.35242572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.91976494 eV energy without entropy = -380.94991113 energy(sigma->0) = -380.92981367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2626756E-01 (-0.3489898E-02) number of electron 183.9999965 magnetization augmentation part 6.0312267 magnetization Broyden mixing: rms(total) = 0.38263E-01 rms(broyden)= 0.38224E-01 rms(prec ) = 0.52045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.3021 2.3021 1.0072 1.0072 1.0225 1.0225 0.6240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19901.93658106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.47726233 PAW double counting = 18427.98092049 -18283.19607828 entropy T*S EENTRO = 0.03839216 eigenvalues EBANDS = -2178.58181069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.89349739 eV energy without entropy = -380.93188955 energy(sigma->0) = -380.90629477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1019849E-01 (-0.4284912E-02) number of electron 183.9999964 magnetization augmentation part 6.0299758 magnetization Broyden mixing: rms(total) = 0.36768E-01 rms(broyden)= 0.36678E-01 rms(prec ) = 0.46375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 2.5056 2.5056 1.0430 1.0430 0.9740 0.9740 0.7068 0.4000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19915.41770684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69522158 PAW double counting = 18413.48453310 -18268.66824265 entropy T*S EENTRO = 0.04264904 eigenvalues EBANDS = -2165.34415080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88329890 eV energy without entropy = -380.92594794 energy(sigma->0) = -380.89751525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1445398E-02 (-0.6424123E-03) number of electron 183.9999965 magnetization augmentation part 6.0281711 magnetization Broyden mixing: rms(total) = 0.36629E-01 rms(broyden)= 0.36549E-01 rms(prec ) = 0.43583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 2.7094 2.6545 1.0959 1.0959 0.9292 0.8721 0.8721 0.5661 0.4051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19922.76383302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.80475051 PAW double counting = 18406.41389666 -18261.58162083 entropy T*S EENTRO = 0.04197166 eigenvalues EBANDS = -2158.12141615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88185350 eV energy without entropy = -380.92382516 energy(sigma->0) = -380.89584406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1744938E-02 (-0.5910505E-03) number of electron 183.9999965 magnetization augmentation part 6.0292315 magnetization Broyden mixing: rms(total) = 0.22674E-01 rms(broyden)= 0.22575E-01 rms(prec ) = 0.30602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2518 2.8097 2.6675 0.9982 0.9982 1.1014 1.1014 1.0172 1.0172 0.4034 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19930.19028149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.90017321 PAW double counting = 18399.13625077 -18254.28753250 entropy T*S EENTRO = 0.04431685 eigenvalues EBANDS = -2150.81092294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88359844 eV energy without entropy = -380.92791529 energy(sigma->0) = -380.89837072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9108055E-02 (-0.3944140E-03) number of electron 183.9999965 magnetization augmentation part 6.0268905 magnetization Broyden mixing: rms(total) = 0.18190E-01 rms(broyden)= 0.18113E-01 rms(prec ) = 0.23062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 3.3784 2.5123 1.4933 0.9972 0.9972 1.1112 1.1112 0.8687 0.8687 0.3898 0.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19937.84650432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.97077682 PAW double counting = 18388.82206952 -18243.97074970 entropy T*S EENTRO = 0.04470693 eigenvalues EBANDS = -2143.23740341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.89270650 eV energy without entropy = -380.93741343 energy(sigma->0) = -380.90760881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7934366E-02 (-0.4098325E-03) number of electron 183.9999965 magnetization augmentation part 6.0259231 magnetization Broyden mixing: rms(total) = 0.11776E-01 rms(broyden)= 0.11770E-01 rms(prec ) = 0.15236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 3.7498 2.5435 1.6487 1.4139 1.0320 1.0320 0.9839 0.9839 0.8606 0.8606 0.3941 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19945.09362602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.03563741 PAW double counting = 18382.26543684 -18237.40940881 entropy T*S EENTRO = 0.04738157 eigenvalues EBANDS = -2136.07045951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.90064086 eV energy without entropy = -380.94802243 energy(sigma->0) = -380.91643472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1013584E-01 (-0.2851321E-03) number of electron 183.9999965 magnetization augmentation part 6.0258731 magnetization Broyden mixing: rms(total) = 0.18791E-01 rms(broyden)= 0.18765E-01 rms(prec ) = 0.21384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 4.0096 2.5047 1.8159 1.8159 0.9236 0.9236 1.0110 1.0110 0.9558 0.9558 0.8357 0.3892 0.3892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19950.25559526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.05010644 PAW double counting = 18373.43477864 -18228.57531442 entropy T*S EENTRO = 0.05007219 eigenvalues EBANDS = -2130.93922196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.91077670 eV energy without entropy = -380.96084889 energy(sigma->0) = -380.92746743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6453643E-02 (-0.1435488E-03) number of electron 183.9999965 magnetization augmentation part 6.0264399 magnetization Broyden mixing: rms(total) = 0.62802E-02 rms(broyden)= 0.62329E-02 rms(prec ) = 0.77855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 4.9010 2.5058 1.9220 1.9220 1.4787 0.8960 0.8960 1.0121 1.0121 0.9670 0.9670 0.7079 0.3902 0.3902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19953.15097754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.05934570 PAW double counting = 18373.86618867 -18229.00569816 entropy T*S EENTRO = 0.05079951 eigenvalues EBANDS = -2128.06128619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.91723035 eV energy without entropy = -380.96802985 energy(sigma->0) = -380.93416352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5802694E-02 (-0.6437934E-04) number of electron 183.9999965 magnetization augmentation part 6.0256977 magnetization Broyden mixing: rms(total) = 0.78547E-02 rms(broyden)= 0.78486E-02 rms(prec ) = 0.90439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 5.5740 2.6279 1.9868 1.9868 1.8969 0.9531 0.9531 1.0660 1.0127 1.0127 0.8848 0.8848 0.5544 0.3898 0.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19955.78717652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.07297172 PAW double counting = 18374.76724826 -18229.90609907 entropy T*S EENTRO = 0.05100142 eigenvalues EBANDS = -2125.44537652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.92303304 eV energy without entropy = -380.97403446 energy(sigma->0) = -380.94003351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3268437E-02 (-0.2755762E-04) number of electron 183.9999965 magnetization augmentation part 6.0257957 magnetization Broyden mixing: rms(total) = 0.45753E-02 rms(broyden)= 0.45695E-02 rms(prec ) = 0.54224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 6.3482 2.8596 2.4131 1.6596 1.6596 1.0067 1.0067 1.1360 1.0614 1.0614 0.9125 0.9125 0.8238 0.3898 0.3898 0.5307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19956.80673928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.07269327 PAW double counting = 18374.57117141 -18229.70880139 entropy T*S EENTRO = 0.05100138 eigenvalues EBANDS = -2124.43002454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.92630148 eV energy without entropy = -380.97730285 energy(sigma->0) = -380.94330194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3477494E-02 (-0.1922248E-04) number of electron 183.9999965 magnetization augmentation part 6.0259493 magnetization Broyden mixing: rms(total) = 0.32274E-02 rms(broyden)= 0.32028E-02 rms(prec ) = 0.37485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 6.7744 2.9213 2.2676 1.8816 1.8816 1.0494 1.0494 1.1021 1.1021 0.9079 0.9079 1.0201 1.0016 0.8098 0.3898 0.3898 0.5322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19957.59318498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06970011 PAW double counting = 18377.46050456 -18232.59833967 entropy T*S EENTRO = 0.05129552 eigenvalues EBANDS = -2123.64415218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.92977897 eV energy without entropy = -380.98107449 energy(sigma->0) = -380.94687748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1871280E-02 (-0.1542324E-04) number of electron 183.9999965 magnetization augmentation part 6.0260529 magnetization Broyden mixing: rms(total) = 0.23426E-02 rms(broyden)= 0.23353E-02 rms(prec ) = 0.26953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5663 7.0225 3.5889 2.2649 2.2350 2.2350 1.0324 1.0324 1.1812 1.0826 1.0826 0.8906 0.8906 0.7991 0.7991 0.3898 0.3898 0.6630 0.6132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19957.90047940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06697709 PAW double counting = 18377.08521895 -18232.22259992 entropy T*S EENTRO = 0.05128676 eigenvalues EBANDS = -2123.33645140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93165025 eV energy without entropy = -380.98293701 energy(sigma->0) = -380.94874584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2063590E-02 (-0.1228692E-04) number of electron 183.9999965 magnetization augmentation part 6.0259033 magnetization Broyden mixing: rms(total) = 0.19028E-02 rms(broyden)= 0.18987E-02 rms(prec ) = 0.22040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5717 7.5256 3.7899 2.3459 2.3459 1.6074 1.6074 1.1171 1.1171 0.9909 0.9909 0.9023 0.9023 0.9208 0.9208 0.7126 0.7126 0.3898 0.3898 0.5726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.10066991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06369244 PAW double counting = 18378.88086171 -18234.01863184 entropy T*S EENTRO = 0.05123980 eigenvalues EBANDS = -2123.13460370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93371384 eV energy without entropy = -380.98495364 energy(sigma->0) = -380.95079377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5790097E-03 (-0.2821337E-05) number of electron 183.9999965 magnetization augmentation part 6.0259197 magnetization Broyden mixing: rms(total) = 0.11421E-02 rms(broyden)= 0.11344E-02 rms(prec ) = 0.13171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5519 7.6240 3.9593 2.2874 2.2874 1.7417 1.7417 1.1586 1.1586 1.0001 1.0001 0.9046 0.9046 0.9248 0.9248 0.6724 0.6724 0.7451 0.3898 0.3898 0.5515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.24820392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06305653 PAW double counting = 18378.87013666 -18234.00775294 entropy T*S EENTRO = 0.05128270 eigenvalues EBANDS = -2122.98720955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93429285 eV energy without entropy = -380.98557555 energy(sigma->0) = -380.95138709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5785958E-03 (-0.1513421E-05) number of electron 183.9999965 magnetization augmentation part 6.0258828 magnetization Broyden mixing: rms(total) = 0.44280E-03 rms(broyden)= 0.44118E-03 rms(prec ) = 0.58525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6352 8.0322 4.6466 2.5225 2.5225 1.8878 1.8878 1.2022 1.2022 1.0030 1.0030 1.0499 1.0499 0.8899 0.8899 0.9807 0.7209 0.7209 0.7906 0.3898 0.3898 0.5577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.32715201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06209750 PAW double counting = 18378.86295717 -18234.00073680 entropy T*S EENTRO = 0.05128418 eigenvalues EBANDS = -2122.90771915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93487145 eV energy without entropy = -380.98615562 energy(sigma->0) = -380.95196617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5101738E-03 (-0.2787138E-05) number of electron 183.9999965 magnetization augmentation part 6.0258742 magnetization Broyden mixing: rms(total) = 0.48574E-03 rms(broyden)= 0.48499E-03 rms(prec ) = 0.54924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 8.1948 4.7592 2.5731 2.5731 2.0319 2.0319 1.1573 1.1573 0.9949 0.9949 1.0895 1.0377 1.0377 0.9142 0.9142 0.8410 0.8410 0.7230 0.7230 0.3898 0.3898 0.5600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.41591171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06172989 PAW double counting = 18378.93617495 -18234.07387789 entropy T*S EENTRO = 0.05126992 eigenvalues EBANDS = -2122.81916445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93538162 eV energy without entropy = -380.98665154 energy(sigma->0) = -380.95247160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1134968E-03 (-0.2805162E-06) number of electron 183.9999965 magnetization augmentation part 6.0258759 magnetization Broyden mixing: rms(total) = 0.45846E-03 rms(broyden)= 0.45783E-03 rms(prec ) = 0.51258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6706 8.4610 5.1121 2.7154 2.7154 2.1383 2.1383 1.2743 1.2743 1.1282 1.1282 1.0205 1.0205 0.9989 0.9989 0.8936 0.8936 0.9244 0.7340 0.7340 0.7818 0.3898 0.3898 0.5590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.44816435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06150695 PAW double counting = 18378.80880925 -18233.94649849 entropy T*S EENTRO = 0.05128034 eigenvalues EBANDS = -2122.78682649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93549512 eV energy without entropy = -380.98677546 energy(sigma->0) = -380.95258857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1057453E-03 (-0.3482967E-06) number of electron 183.9999965 magnetization augmentation part 6.0258734 magnetization Broyden mixing: rms(total) = 0.27509E-03 rms(broyden)= 0.27457E-03 rms(prec ) = 0.30853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6945 8.5101 5.6721 2.9806 2.5458 2.2783 2.2783 1.5026 1.5026 0.9990 0.9990 1.0942 1.0942 0.9079 0.9079 0.9564 0.9564 0.7227 0.7227 0.9661 0.9111 0.8216 0.3898 0.3898 0.5595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.46453652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06128526 PAW double counting = 18378.70467300 -18233.84235880 entropy T*S EENTRO = 0.05127566 eigenvalues EBANDS = -2122.77033713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93560086 eV energy without entropy = -380.98687652 energy(sigma->0) = -380.95269275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5102489E-04 (-0.2329892E-06) number of electron 183.9999965 magnetization augmentation part 6.0258717 magnetization Broyden mixing: rms(total) = 0.14238E-03 rms(broyden)= 0.14179E-03 rms(prec ) = 0.16588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7083 8.5051 6.0226 3.1901 2.5030 2.4345 2.4345 1.4137 1.2988 1.2988 1.1827 1.1827 1.0240 1.0240 0.8940 0.8940 1.0236 1.0236 0.7253 0.7253 0.8888 0.8888 0.7911 0.3898 0.3898 0.5595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.46557386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06120290 PAW double counting = 18378.73324027 -18233.87092747 entropy T*S EENTRO = 0.05127203 eigenvalues EBANDS = -2122.76926343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93565189 eV energy without entropy = -380.98692392 energy(sigma->0) = -380.95274256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3098585E-04 (-0.1096964E-06) number of electron 183.9999965 magnetization augmentation part 6.0258723 magnetization Broyden mixing: rms(total) = 0.11304E-03 rms(broyden)= 0.11292E-03 rms(prec ) = 0.12591E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7351 8.6974 6.1670 3.5348 2.4833 2.2009 2.2009 2.1239 1.6337 1.6337 1.0099 1.0099 1.0641 1.0641 1.0763 1.0763 0.8994 0.8994 0.7234 0.7234 0.9646 0.8949 0.8949 0.7974 0.3898 0.3898 0.5594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.47499531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06131724 PAW double counting = 18378.75338943 -18233.89107400 entropy T*S EENTRO = 0.05127035 eigenvalues EBANDS = -2122.75998825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93568287 eV energy without entropy = -380.98695322 energy(sigma->0) = -380.95277299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1605892E-04 (-0.8115519E-07) number of electron 183.9999965 magnetization augmentation part 6.0258744 magnetization Broyden mixing: rms(total) = 0.98938E-04 rms(broyden)= 0.98772E-04 rms(prec ) = 0.10904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7280 8.6991 6.3680 3.7228 2.3814 2.3814 2.4543 2.0443 1.4753 1.4753 1.3078 1.0675 1.0675 1.0244 1.0244 0.9008 0.9008 0.9619 0.9619 0.9912 0.9912 0.7254 0.7254 0.8584 0.8075 0.3898 0.3898 0.5595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.48479328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06142333 PAW double counting = 18378.73910165 -18233.87677903 entropy T*S EENTRO = 0.05126901 eigenvalues EBANDS = -2122.75031828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93569893 eV energy without entropy = -380.98696794 energy(sigma->0) = -380.95278860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8056086E-05 (-0.3633056E-07) number of electron 183.9999965 magnetization augmentation part 6.0258744 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13595.08269207 -Hartree energ DENC = -19958.48736181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06144561 PAW double counting = 18378.72047627 -18233.85815011 entropy T*S EENTRO = 0.05126926 eigenvalues EBANDS = -2122.74778387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93570699 eV energy without entropy = -380.98697625 energy(sigma->0) = -380.95279674 -------------------------------------------------------------------------------------------------------- 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 -57.6381 2 -57.2073 3 -58.0886 4 -57.7277 5 -57.9754 6 -58.1450 7 -93.0294 8 -93.4863 9 -92.9568 10 -92.7246 11 -92.8014 12 -93.6540 13 -93.7012 14 -93.3539 15 -92.8517 16 -92.9601 17 -79.2250 18 -79.4947 19 -80.6405 20 -80.3055 21 -79.6462 22 -79.7818 23 -80.2518 24 -80.0764 25 -71.9187 26 -72.1886 27 -72.3467 28 -72.0828 29 -72.1827 30 -72.3445 31 -41.8378 32 -41.7364 33 -42.7135 34 -41.1382 35 -41.0409 36 -41.2099 37 -41.8876 38 -41.8705 39 -41.8083 40 -44.5559 41 -44.0934 42 -40.2995 43 -40.2973 44 -40.0641 45 -39.9729 46 -39.6470 47 -39.9153 48 -43.0901 49 -42.4169 50 -42.4416 51 -43.9455 52 -41.8140 53 -41.7072 54 -43.8261 55 -41.4725 56 -41.5578 57 -41.6525 58 -41.6689 59 -41.7920 60 -41.6708 61 -43.8641 62 -44.4654 63 -39.7919 64 -39.8266 65 -40.0977 66 -39.6508 67 -39.6420 68 -39.6561 69 -42.3638 70 -42.8857 71 -43.4028 72 -42.5165 E-fermi : -5.2029 XC(G=0): -1.0464 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0137 2.00000 2 -24.6182 2.00000 3 -24.3331 2.00000 4 -24.1410 2.00000 5 -23.8896 2.00000 6 -23.6155 2.00000 7 -23.5255 2.00000 8 -23.0688 2.00000 9 -20.6418 2.00000 10 -20.4248 2.00000 11 -20.2692 2.00000 12 -20.1693 2.00000 13 -19.5780 2.00000 14 -19.4775 2.00000 15 -17.3088 2.00000 16 -17.2664 2.00000 17 -16.8307 2.00000 18 -16.7719 2.00000 19 -16.5365 2.00000 20 -16.2928 2.00000 21 -13.5352 2.00000 22 -13.4734 2.00000 23 -13.1663 2.00000 24 -13.1566 2.00000 25 -12.9433 2.00000 26 -12.6642 2.00000 27 -12.5497 2.00000 28 -12.4244 2.00000 29 -12.2184 2.00000 30 -11.7914 2.00000 31 -11.7026 2.00000 32 -11.6249 2.00000 33 -11.3527 2.00000 34 -10.9306 2.00000 35 -10.9127 2.00000 36 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-5.9297 2.00000 89 -5.4695 2.06779 90 -5.4216 2.06462 91 -5.3612 1.97589 92 -5.3352 1.89170 93 -1.0005 -0.00000 94 -0.9959 -0.00000 95 -0.4592 -0.00000 96 -0.3851 -0.00000 97 -0.3053 -0.00000 98 -0.2444 -0.00000 99 -0.2342 -0.00000 100 -0.1308 -0.00000 101 0.0916 -0.00000 102 0.1620 0.00000 103 0.2213 0.00000 104 0.2311 0.00000 105 0.3127 0.00000 106 0.3472 0.00000 107 0.4259 0.00000 108 0.4822 0.00000 109 0.4977 0.00000 110 0.5338 0.00000 111 0.5553 0.00000 112 0.5664 0.00000 113 0.6182 0.00000 114 0.6312 0.00000 115 0.6827 0.00000 116 0.7055 0.00000 117 0.7145 0.00000 118 0.7640 0.00000 119 0.7876 0.00000 120 0.8117 0.00000 121 0.8493 0.00000 122 0.8890 0.00000 123 0.9065 0.00000 124 0.9187 0.00000 125 0.9501 0.00000 126 1.0171 0.00000 127 1.0375 0.00000 128 1.0743 0.00000 129 1.0944 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 10.184 13.543 0.001 0.003 -0.000 -0.002 -0.010 0.001 13.543 18.007 0.001 0.004 -0.000 -0.003 -0.013 0.001 0.001 0.001 -4.319 0.002 -0.004 8.451 -0.003 0.007 0.003 0.004 0.002 -4.315 0.001 -0.003 8.443 -0.002 -0.000 -0.000 -0.004 0.001 -4.313 0.007 -0.002 8.440 -0.002 -0.003 8.451 -0.003 0.007 -18.670 0.006 -0.013 -0.010 -0.013 -0.003 8.443 -0.002 0.006 -18.656 0.004 0.001 0.001 0.007 -0.002 8.440 -0.013 0.004 -18.649 total augmentation occupancy for first ion, spin component: 1 7.368 -3.141 0.043 0.153 -0.047 0.005 0.024 -0.007 -3.141 1.366 -0.031 -0.131 0.020 -0.002 -0.014 0.003 0.043 -0.031 1.594 -0.012 -0.005 0.139 -0.005 0.008 0.153 -0.131 -0.012 1.601 0.015 -0.005 0.130 -0.001 -0.047 0.020 -0.005 0.015 1.623 0.008 -0.001 0.128 0.005 -0.002 0.139 -0.005 0.008 0.012 -0.001 0.001 0.024 -0.014 -0.005 0.130 -0.001 -0.001 0.011 -0.000 -0.007 0.003 0.008 -0.001 0.128 0.001 -0.000 0.011 ------------------------ 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 4990.71078 3499.98018 5104.37905 661.13904 -366.94698 1241.03288 Hartree 7011.64431 5593.62638 7353.21145 562.23159 -318.76380 1227.15481 E(xc) -721.63649 -721.56149 -721.73788 0.18676 -0.33946 -0.06778 Local -14005.91356-11070.72353-14430.42109 -1221.76984 665.31396 -2470.73026 n-local -62.20415 -57.89049 -60.49916 0.24248 -0.07384 -4.40057 augment 10.94075 8.88920 9.50865 0.30055 1.41639 0.21308 Kinetic 2743.93141 2714.77661 2719.49147 -1.37138 22.59460 7.79037 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7642145 -20.1403959 -13.3047652 0.9592027 3.2008634 0.9925411 in kB -3.5184196 -3.5853873 -2.3685104 0.1707570 0.5698168 0.1766919 external PRESSURE = -3.1574391 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 ----------------------------------------------------------------------------------------------- 0.732E+02 -.470E+02 -.110E+03 -.726E+02 0.462E+02 0.106E+03 0.600E+00 0.270E+00 0.320E+01 0.282E-03 -.514E-04 0.136E-03 0.534E+02 0.180E+03 0.143E+02 -.525E+02 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-.237E+02 -.555E+02 -.442E+02 0.244E+02 0.596E+02 0.446E+02 -.102E+01 -.588E+01 -.368E+00 0.446E-04 0.467E-03 0.353E-04 -.783E+02 0.489E+02 -.450E+02 0.845E+02 -.525E+02 0.464E+02 -.620E+01 0.332E+01 -.156E+01 0.355E-03 -.152E-03 0.931E-04 -.645E+02 0.140E+02 0.724E+02 0.706E+02 -.124E+02 -.795E+02 -.517E+01 -.127E+01 0.601E+01 0.316E-03 0.851E-04 -.392E-03 -.254E+02 0.848E+02 -.217E+02 0.260E+02 -.880E+02 0.235E+02 -.104E+01 0.511E+01 -.281E+01 0.697E-04 -.422E-03 0.191E-03 ----------------------------------------------------------------------------------------------- 0.694E+02 -.814E+02 -.302E+02 0.746E-13 -.171E-12 0.142E-12 -.694E+02 0.814E+02 0.302E+02 -.248E-02 0.423E-02 -.132E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.09651 10.63601 4.50596 1.145686 -0.542923 0.156561 7.59520 7.91530 3.89380 -0.112417 -0.426065 0.121573 3.68124 9.17515 3.10957 -0.145151 -0.084285 -0.014715 19.73012 12.85786 7.59735 0.337059 -0.129175 0.314732 16.78861 11.54434 7.75068 -0.065478 0.276272 0.195317 18.21509 15.55699 7.56218 -0.625242 0.027982 -0.183532 7.65129 9.76780 3.92034 1.359803 -0.137088 -0.272358 4.70464 10.70932 3.31868 0.179454 -0.297967 0.545297 10.49224 10.84666 5.07732 -0.748279 -2.405331 0.444076 13.18323 9.48708 5.15982 -0.715685 0.938920 0.197254 10.93600 8.47900 6.94850 -0.486502 0.495399 -0.050507 18.56126 11.50181 6.99009 0.810278 -0.425551 -0.286583 19.66673 14.54135 6.85863 0.485009 0.551109 -0.628347 19.52877 8.46603 6.95483 0.184832 0.153339 -0.140885 17.47684 6.47155 5.81305 0.485135 0.495864 -0.817710 17.33708 7.19902 8.67789 -0.196113 -0.346744 1.358085 7.93723 10.20365 2.34175 -1.319526 2.149169 -1.153499 9.04287 10.06789 4.82327 -0.422211 0.684465 0.070881 5.38460 11.15117 1.86589 -1.283151 1.577226 -1.121592 3.74821 11.86637 4.00235 -3.174897 -0.079092 0.480562 18.56506 11.60312 5.30988 -0.717937 -0.587855 0.867713 19.38262 10.07904 7.41376 -0.943013 -0.233747 -0.419992 20.05087 14.16627 5.18093 -1.708676 2.500588 0.100980 20.93953 15.59558 7.08528 0.468228 -0.060807 0.360900 11.58026 9.66571 5.79430 -0.594369 -0.614855 0.354176 9.90406 9.11849 8.21536 1.937852 1.120142 1.169065 13.88906 11.03107 5.33842 1.500639 -0.137338 -4.723320 18.10554 7.45129 7.14001 0.179067 0.071567 -0.238326 18.32917 7.62291 10.07457 -0.190783 2.009647 -0.498942 18.44785 5.21253 5.15564 -0.592245 -2.335336 2.405773 5.72068 10.05920 5.36189 0.009433 0.287108 0.416587 6.41427 11.66082 4.79510 -0.383473 -0.264853 0.116436 7.32626 10.94690 1.89620 1.483387 -2.265018 1.456847 7.42538 7.36452 4.81676 -0.254606 0.207327 0.640447 8.52342 7.45031 3.53540 0.093168 0.327846 -0.399434 6.77982 7.63562 3.23219 -0.270085 -0.325600 -0.468056 2.90655 9.39776 2.34761 0.118274 -0.251599 0.142969 3.17950 8.90673 4.05941 0.076525 -0.032178 -0.222991 4.29005 8.32087 2.77212 -0.167063 0.024862 -0.028212 4.78565 11.77537 1.34773 1.000574 -0.936563 0.566690 2.77920 11.57713 4.24610 2.527804 0.820552 -0.769595 10.99041 11.30020 3.84917 0.776142 0.566614 -1.634521 10.36875 11.93323 5.96498 -0.391997 1.307925 1.097488 13.77668 8.35890 5.81409 0.595604 -0.817461 0.686428 13.15885 9.16116 3.74136 0.113535 0.079586 -0.747081 10.01658 7.53247 6.28560 -0.054592 -0.242188 -0.215336 12.11878 7.74646 7.49008 -0.107080 0.159096 0.163793 8.99117 9.45734 7.99887 -1.037582 -0.009526 -0.588384 10.30219 9.88702 8.83280 -0.248303 -1.218803 -0.761897 14.55001 11.40716 4.57003 -1.368636 -1.121119 1.013256 14.14638 11.58784 6.06668 0.355789 1.449046 3.299554 19.71071 12.85130 8.69873 -0.127022 0.270290 0.079645 20.78537 12.60960 7.35124 -0.256725 -0.510957 -0.091270 18.84682 12.43372 4.89413 0.303079 0.297653 0.106034 16.61204 11.46431 8.85727 0.703293 -0.132289 -0.599123 16.13523 10.78969 7.29738 0.153282 -0.371175 -0.153546 16.27261 12.48616 7.49470 0.286640 0.211180 -0.167874 18.16036 16.58055 7.13238 0.088030 -0.296889 0.166808 18.31683 15.65707 8.67941 0.265440 -0.098689 -0.724255 17.21103 15.10498 7.43065 0.214076 0.004066 -0.110162 19.93245 15.03470 4.62519 0.451352 -2.079234 1.164013 21.04712 16.11328 7.90282 -0.197479 -0.172750 -0.158194 19.81655 8.34730 5.46648 0.076043 0.136988 0.447391 20.71224 7.96636 7.79243 -0.572954 0.199474 -0.352598 16.20264 5.90831 6.26001 -0.345632 -0.211866 0.359476 17.23782 7.28491 4.58079 0.022665 0.218401 0.185600 16.07963 8.05931 8.85792 0.511896 -0.354072 -0.182191 16.97633 5.70587 8.82909 0.157745 0.741969 -0.133686 18.52284 8.67828 10.12160 -0.347711 -1.761872 0.051393 19.20996 7.15646 10.27235 0.081860 -0.231654 -0.110074 19.08931 5.36880 4.42587 0.996813 0.259947 -1.091829 18.65010 4.28777 5.67243 -0.362873 1.928895 -1.043188 ----------------------------------------------------------------------------------- total drift: 0.024963 -0.003826 -0.019095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.9357069883 eV energy without entropy= -380.9869762505 energy(sigma->0) = -380.95279674 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.013 2.189 2 0.675 1.520 0.018 2.213 3 0.671 1.503 0.017 2.191 4 0.673 1.493 0.013 2.179 5 0.668 1.477 0.017 2.162 6 0.669 1.473 0.016 2.159 7 0.666 0.945 0.320 1.931 8 0.679 0.989 0.340 2.008 9 0.687 1.000 0.274 1.962 10 0.684 1.020 0.258 1.962 11 0.679 0.968 0.222 1.869 12 0.657 0.904 0.292 1.852 13 0.669 0.924 0.288 1.881 14 0.668 0.922 0.246 1.836 15 0.678 0.985 0.239 1.902 16 0.677 0.948 0.224 1.849 17 1.245 2.907 0.008 4.160 18 1.234 2.955 0.004 4.193 19 1.250 2.924 0.010 4.184 20 1.249 2.911 0.009 4.168 21 1.241 2.945 0.010 4.195 22 1.240 2.931 0.005 4.176 23 1.257 2.860 0.009 4.126 24 1.245 2.942 0.010 4.198 25 0.975 2.188 0.006 3.168 26 0.972 2.198 0.015 3.185 27 0.967 2.250 0.014 3.230 28 0.974 2.190 0.006 3.170 29 0.970 2.181 0.014 3.165 30 0.960 2.229 0.013 3.202 31 0.160 0.002 0.000 0.163 32 0.156 0.002 0.000 0.158 33 0.129 0.004 0.000 0.133 34 0.164 0.002 0.000 0.167 35 0.161 0.002 0.000 0.163 36 0.166 0.002 0.000 0.168 37 0.160 0.002 0.000 0.162 38 0.160 0.002 0.000 0.162 39 0.160 0.002 0.000 0.163 40 0.144 0.005 0.000 0.149 41 0.136 0.004 0.000 0.141 42 0.163 0.001 0.000 0.164 43 0.163 0.001 0.000 0.164 44 0.159 0.001 0.000 0.160 45 0.156 0.001 0.000 0.157 46 0.154 0.001 0.000 0.154 47 0.151 0.001 0.000 0.151 48 0.167 0.004 0.000 0.171 49 0.152 0.003 0.000 0.155 50 0.147 0.003 0.000 0.150 51 0.179 0.005 0.000 0.185 52 0.160 0.002 0.000 0.162 53 0.157 0.002 0.000 0.159 54 0.151 0.006 0.000 0.157 55 0.156 0.002 0.000 0.158 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.160 0.002 0.000 0.162 59 0.156 0.002 0.000 0.158 60 0.161 0.002 0.000 0.163 61 0.139 0.004 0.000 0.143 62 0.154 0.006 0.000 0.160 63 0.149 0.001 0.000 0.149 64 0.147 0.001 0.000 0.147 65 0.155 0.001 0.000 0.155 66 0.151 0.001 0.000 0.152 67 0.147 0.001 0.000 0.147 68 0.146 0.001 0.000 0.147 69 0.149 0.003 0.000 0.152 70 0.162 0.004 0.000 0.166 71 0.169 0.005 0.000 0.174 72 0.147 0.003 0.000 0.150 -------------------------------------------------- tot 33.08 55.29 2.93 91.30 total amount of memory used by VASP MPI-rank0 563055. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8023. 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): 730.730 User time (sec): 658.830 System time (sec): 71.900 Elapsed time (sec): 732.765 Maximum memory used (kb): 1305564. Average memory used (kb): N/A Minor page faults: 420621 Major page faults: 0 Voluntary context switches: 13026