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 08:23:04 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 0.214 0.527 0.323- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.640 0.489- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.555 0.582 0.502- 57 1.09 56 1.10 55 1.11 12 1.85 6 0.597 0.776 0.489- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.267 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.167 0.536 0.242- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.74 10 0.446 0.474 0.352- 45 1.49 44 1.49 25 1.74 27 1.75 11 0.373 0.422 0.482- 47 1.49 46 1.50 26 1.73 25 1.76 12 0.610 0.576 0.445- 21 1.65 22 1.65 5 1.85 4 1.87 13 0.645 0.726 0.444- 23 1.67 24 1.68 4 1.86 6 1.88 14 0.638 0.422 0.438- 64 1.49 63 1.51 22 1.64 28 1.75 15 0.573 0.321 0.368- 66 1.50 65 1.50 30 1.72 28 1.73 16 0.567 0.367 0.562- 67 1.49 68 1.49 29 1.75 28 1.78 17 0.280 0.522 0.183- 33 0.98 7 1.66 18 0.307 0.511 0.353- 7 1.65 9 1.65 19 0.191 0.562 0.148- 40 0.98 8 1.67 20 0.132 0.596 0.271- 41 0.97 8 1.67 21 0.603 0.584 0.337- 54 0.98 12 1.65 22 0.629 0.500 0.466- 14 1.64 12 1.65 23 0.640 0.715 0.334- 61 0.97 13 1.67 24 0.692 0.768 0.459- 62 0.96 13 1.68 25 0.392 0.475 0.398- 10 1.74 9 1.74 11 1.76 26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73 27 0.462 0.558 0.348- 50 1.00 51 1.03 10 1.75 28 0.592 0.370 0.455- 15 1.73 14 1.75 16 1.78 29 0.604 0.386 0.650- 70 0.98 69 0.99 16 1.75 30 0.607 0.258 0.329- 71 1.02 72 1.04 15 1.72 31 0.202 0.499 0.382- 1 1.10 32 0.222 0.578 0.347- 1 1.11 33 0.255 0.543 0.153- 17 0.98 34 0.260 0.373 0.341- 2 1.10 35 0.297 0.378 0.248- 2 1.10 36 0.239 0.380 0.230- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.416 0.201- 3 1.10 40 0.172 0.585 0.105- 19 0.98 41 0.103 0.583 0.296- 20 0.97 42 0.375 0.559 0.268- 9 1.48 43 0.358 0.598 0.419- 9 1.49 44 0.472 0.426 0.408- 10 1.49 45 0.448 0.451 0.257- 10 1.49 46 0.341 0.372 0.443- 11 1.50 47 0.413 0.388 0.521- 11 1.49 48 0.312 0.477 0.557- 26 1.02 49 0.360 0.491 0.612- 26 1.02 50 0.490 0.566 0.315- 27 1.00 51 0.463 0.580 0.410- 27 1.03 52 0.644 0.641 0.562- 4 1.10 53 0.684 0.623 0.477- 4 1.10 54 0.616 0.625 0.311- 21 0.98 55 0.556 0.576 0.575- 5 1.11 56 0.537 0.539 0.472- 5 1.10 57 0.538 0.628 0.485- 5 1.09 58 0.596 0.826 0.459- 6 1.10 59 0.599 0.782 0.562- 6 1.10 60 0.565 0.752 0.474- 6 1.10 61 0.648 0.752 0.295- 23 0.97 62 0.692 0.802 0.504- 24 0.96 63 0.649 0.417 0.341- 14 1.51 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.50 66 0.564 0.364 0.288- 15 1.50 67 0.530 0.415 0.570- 16 1.49 68 0.550 0.297 0.574- 16 1.49 69 0.609 0.434 0.664- 29 0.99 70 0.629 0.357 0.662- 29 0.98 71 0.632 0.269 0.285- 30 1.02 72 0.617 0.219 0.370- 30 1.04 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) 0.213642130 0.527193680 0.322989490 0.265490710 0.396586210 0.275157030 0.135453290 0.455783970 0.224728670 0.649866050 0.639919760 0.489154020 0.555071300 0.581842480 0.501612280 0.596836920 0.775907420 0.488835650 0.267455180 0.489863260 0.281638950 0.166940880 0.535503460 0.242423360 0.358577670 0.539588760 0.357846170 0.445703610 0.473589260 0.351620100 0.373100850 0.421803510 0.482395370 0.609839310 0.576151850 0.445028090 0.644872160 0.725993160 0.443597640 0.637864170 0.422269730 0.438469220 0.572700600 0.321118870 0.367678050 0.567160020 0.366567300 0.562073320 0.279982480 0.521739280 0.182813470 0.306900610 0.511140440 0.353021550 0.191211160 0.561844650 0.148268450 0.131559070 0.596089050 0.270568450 0.602542950 0.584472750 0.336900860 0.628682500 0.500367760 0.465657960 0.640114650 0.714850720 0.333507420 0.692412160 0.768421690 0.458878250 0.392453730 0.475474170 0.398260680 0.343892310 0.459772410 0.568088510 0.461855220 0.557500890 0.347953330 0.592053970 0.369874370 0.454734040 0.603736360 0.385835640 0.649511100 0.606872180 0.258209950 0.328785920 0.202073410 0.498762280 0.381702360 0.221666610 0.578018630 0.347035700 0.254882400 0.543169730 0.152777110 0.260172330 0.373414810 0.340780150 0.297145270 0.377514180 0.248261900 0.238691580 0.379974250 0.230156410 0.108917520 0.462281280 0.174770260 0.119797020 0.438373680 0.286995370 0.157563040 0.415554140 0.201216490 0.172390000 0.584925320 0.105104350 0.103109300 0.583297160 0.296366710 0.374838360 0.559349590 0.268147670 0.357849000 0.598201110 0.419499800 0.472151800 0.426371300 0.407684320 0.448422770 0.450828500 0.256999440 0.341485540 0.372172610 0.442596750 0.412814580 0.387939900 0.521334230 0.312447300 0.476521520 0.556708400 0.359889340 0.490853940 0.611776530 0.489986830 0.566079140 0.314710360 0.462836160 0.579673810 0.410200770 0.644004160 0.640742860 0.561673400 0.684303620 0.622660100 0.477287780 0.615997270 0.624532200 0.310725520 0.555875730 0.576109100 0.575054780 0.537409850 0.539092750 0.472496780 0.537944260 0.628140640 0.485150830 0.595989540 0.826424210 0.459401830 0.598888580 0.781645060 0.561789560 0.564709030 0.751855180 0.473780140 0.648031250 0.751799480 0.294903210 0.692492880 0.802442570 0.504396320 0.649002630 0.417294860 0.340745830 0.676995540 0.401857890 0.492653260 0.530695620 0.289006010 0.400577900 0.564391170 0.364024290 0.287630540 0.530088150 0.415484660 0.569699440 0.550379450 0.296939320 0.573781080 0.608731150 0.433598150 0.663956750 0.629227650 0.356718740 0.662118790 0.631863020 0.269021170 0.284944930 0.616682880 0.219360350 0.370017000 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) 0.21364213 0.52719368 0.32298949 0.26549071 0.39658621 0.27515703 0.13545329 0.45578397 0.22472867 0.64986605 0.63991976 0.48915402 0.55507130 0.58184248 0.50161228 0.59683692 0.77590742 0.48883565 0.26745518 0.48986326 0.28163895 0.16694088 0.53550346 0.24242336 0.35857767 0.53958876 0.35784617 0.44570361 0.47358926 0.35162010 0.37310085 0.42180351 0.48239537 0.60983931 0.57615185 0.44502809 0.64487216 0.72599316 0.44359764 0.63786417 0.42226973 0.43846922 0.57270060 0.32111887 0.36767805 0.56716002 0.36656730 0.56207332 0.27998248 0.52173928 0.18281347 0.30690061 0.51114044 0.35302155 0.19121116 0.56184465 0.14826845 0.13155907 0.59608905 0.27056845 0.60254295 0.58447275 0.33690086 0.62868250 0.50036776 0.46565796 0.64011465 0.71485072 0.33350742 0.69241216 0.76842169 0.45887825 0.39245373 0.47547417 0.39826068 0.34389231 0.45977241 0.56808851 0.46185522 0.55750089 0.34795333 0.59205397 0.36987437 0.45473404 0.60373636 0.38583564 0.64951110 0.60687218 0.25820995 0.32878592 0.20207341 0.49876228 0.38170236 0.22166661 0.57801863 0.34703570 0.25488240 0.54316973 0.15277711 0.26017233 0.37341481 0.34078015 0.29714527 0.37751418 0.24826190 0.23869158 0.37997425 0.23015641 0.10891752 0.46228128 0.17477026 0.11979702 0.43837368 0.28699537 0.15756304 0.41555414 0.20121649 0.17239000 0.58492532 0.10510435 0.10310930 0.58329716 0.29636671 0.37483836 0.55934959 0.26814767 0.35784900 0.59820111 0.41949980 0.47215180 0.42637130 0.40768432 0.44842277 0.45082850 0.25699944 0.34148554 0.37217261 0.44259675 0.41281458 0.38793990 0.52133423 0.31244730 0.47652152 0.55670840 0.35988934 0.49085394 0.61177653 0.48998683 0.56607914 0.31471036 0.46283616 0.57967381 0.41020077 0.64400416 0.64074286 0.56167340 0.68430362 0.62266010 0.47728778 0.61599727 0.62453220 0.31072552 0.55587573 0.57610910 0.57505478 0.53740985 0.53909275 0.47249678 0.53794426 0.62814064 0.48515083 0.59598954 0.82642421 0.45940183 0.59888858 0.78164506 0.56178956 0.56470903 0.75185518 0.47378014 0.64803125 0.75179948 0.29490321 0.69249288 0.80244257 0.50439632 0.64900263 0.41729486 0.34074583 0.67699554 0.40185789 0.49265326 0.53069562 0.28900601 0.40057790 0.56439117 0.36402429 0.28763054 0.53008815 0.41548466 0.56969944 0.55037945 0.29693932 0.57378108 0.60873115 0.43359815 0.66395675 0.62922765 0.35671874 0.66211879 0.63186302 0.26902117 0.28494493 0.61668288 0.21936035 0.37001700 position of ions in cartesian coordinates (Angst): 6.40926390 10.54387360 4.84484235 7.96472130 7.93172420 4.12735545 4.06359870 9.11567940 3.37093005 19.49598150 12.79839520 7.33731030 16.65213900 11.63684960 7.52418420 17.90510760 15.51814840 7.33253475 8.02365540 9.79726520 4.22458425 5.00822640 10.71006920 3.63635040 10.75733010 10.79177520 5.36769255 13.37110830 9.47178520 5.27430150 11.19302550 8.43607020 7.23593055 18.29517930 11.52303700 6.67542135 19.34616480 14.51986320 6.65396460 19.13592510 8.44539460 6.57703830 17.18101800 6.42237740 5.51517075 17.01480060 7.33134600 8.43109980 8.39947440 10.43478560 2.74220205 9.20701830 10.22280880 5.29532325 5.73633480 11.23689300 2.22402675 3.94677210 11.92178100 4.05852675 18.07628850 11.68945500 5.05351290 18.86047500 10.00735520 6.98486940 19.20343950 14.29701440 5.00261130 20.77236480 15.36843380 6.88317375 11.77361190 9.50948340 5.97391020 10.31676930 9.19544820 8.52132765 13.85565660 11.15001780 5.21929995 17.76161910 7.39748740 6.82101060 18.11209080 7.71671280 9.74266650 18.20616540 5.16419900 4.93178880 6.06220230 9.97524560 5.72553540 6.64999830 11.56037260 5.20553550 7.64647200 10.86339460 2.29165665 7.80516990 7.46829620 5.11170225 8.91435810 7.55028360 3.72392850 7.16074740 7.59948500 3.45234615 3.26752560 9.24562560 2.62155390 3.59391060 8.76747360 4.30493055 4.72689120 8.31108280 3.01824735 5.17170000 11.69850640 1.57656525 3.09327900 11.66594320 4.44550065 11.24515080 11.18699180 4.02221505 10.73547000 11.96402220 6.29249700 14.16455400 8.52742600 6.11526480 13.45268310 9.01657000 3.85499160 10.24456620 7.44345220 6.63895125 12.38443740 7.75879800 7.82001345 9.37341900 9.53043040 8.35062600 10.79668020 9.81707880 9.17664795 14.69960490 11.32158280 4.72065540 13.88508480 11.59347620 6.15301155 19.32012480 12.81485720 8.42510100 20.52910860 12.45320200 7.15931670 18.47991810 12.49064400 4.66088280 16.67627190 11.52218200 8.62582170 16.12229550 10.78185500 7.08745170 16.13832780 12.56281280 7.27726245 17.87968620 16.52848420 6.89102745 17.96665740 15.63290120 8.42684340 16.94127090 15.03710360 7.10670210 19.44093750 15.03598960 4.42354815 20.77478640 16.04885140 7.56594480 19.47007890 8.34589720 5.11118745 20.30986620 8.03715780 7.38979890 15.92086860 5.78012020 6.00866850 16.93173510 7.28048580 4.31445810 15.90264450 8.30969320 8.54549160 16.51138350 5.93878640 8.60671620 18.26193450 8.67196300 9.95935125 18.87682950 7.13437480 9.93178185 18.95589060 5.38042340 4.27417395 18.50048640 4.38720700 5.55025500 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2390 Maximum index for augmentation-charges 1422 (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) : 0.1449764E+04 (-0.4422071E+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 = 14594.62615219 -Hartree energ DENC = -20110.40855239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01710920 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02794410 eigenvalues EBANDS = -1104.34902996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.76357533 eV energy without entropy = 1449.73563123 energy(sigma->0) = 1449.75426063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218632E+04 (-0.1141924E+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 = 14594.62615219 -Hartree energ DENC = -20110.40855239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01710920 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06135566 eigenvalues EBANDS = -2323.01460373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.13141312 eV energy without entropy = 231.07005746 energy(sigma->0) = 231.11096123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5928883E+03 (-0.5896677E+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 = 14594.62615219 -Hartree energ DENC = -20110.40855239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01710920 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02039296 eigenvalues EBANDS = -2915.86190607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.75685193 eV energy without entropy = -361.77724488 energy(sigma->0) = -361.76364958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7145300E+02 (-0.7120170E+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 = 14594.62615219 -Hartree energ DENC = -20110.40855239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01710920 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03767181 eigenvalues EBANDS = -2987.33218402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.20985102 eV energy without entropy = -433.24752283 energy(sigma->0) = -433.22240829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1652998E+01 (-0.1650044E+01) number of electron 184.0000122 magnetization augmentation part 8.2906964 magnetization Broyden mixing: rms(total) = 0.42656E+01 rms(broyden)= 0.42631E+01 rms(prec ) = 0.44257E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20110.40855239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01710920 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03839392 eigenvalues EBANDS = -2988.98590405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.86284894 eV energy without entropy = -434.90124286 energy(sigma->0) = -434.87564692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4604646E+02 (-0.1481161E+02) number of electron 184.0000104 magnetization augmentation part 6.3954331 magnetization Broyden mixing: rms(total) = 0.20850E+01 rms(broyden)= 0.20842E+01 rms(prec ) = 0.21231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20538.95912908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.34943345 PAW double counting = 10124.04405496 -9978.55771634 entropy T*S EENTRO = 0.03781245 eigenvalues EBANDS = -2534.59869967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.81638643 eV energy without entropy = -388.85419889 energy(sigma->0) = -388.82899058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3456494E+01 (-0.1336614E+01) number of electron 184.0000105 magnetization augmentation part 6.1007626 magnetization Broyden mixing: rms(total) = 0.10405E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 1.2858 1.2858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20681.68486904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.56429077 PAW double counting = 15029.02532624 -14884.26302521 entropy T*S EENTRO = 0.02253575 eigenvalues EBANDS = -2395.89200851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35989222 eV energy without entropy = -385.38242796 energy(sigma->0) = -385.36740413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1460898E+01 (-0.1953679E+00) number of electron 184.0000104 magnetization augmentation part 6.1949691 magnetization Broyden mixing: rms(total) = 0.43529E+00 rms(broyden)= 0.43523E+00 rms(prec ) = 0.45481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 2.2530 1.0698 1.0698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20754.63782139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.52129437 PAW double counting = 17236.51213096 -17091.96261475 entropy T*S EENTRO = 0.04556934 eigenvalues EBANDS = -2325.24541034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89899402 eV energy without entropy = -383.94456336 energy(sigma->0) = -383.91418380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5387013E+00 (-0.9631074E-01) number of electron 184.0000105 magnetization augmentation part 6.1720784 magnetization Broyden mixing: rms(total) = 0.10811E+00 rms(broyden)= 0.10796E+00 rms(prec ) = 0.12804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.3307 1.0672 1.0672 0.8244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20837.16755268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.60889732 PAW double counting = 18894.35922950 -18750.10816276 entropy T*S EENTRO = 0.02516917 eigenvalues EBANDS = -2245.94573103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36029269 eV energy without entropy = -383.38546186 energy(sigma->0) = -383.36868241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7603104E-01 (-0.1185716E-01) number of electron 184.0000105 magnetization augmentation part 6.1593579 magnetization Broyden mixing: rms(total) = 0.10785E+00 rms(broyden)= 0.10775E+00 rms(prec ) = 0.12565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1962 2.3144 1.0648 1.0648 0.7686 0.7686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20857.76092529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24294739 PAW double counting = 19019.22084357 -18874.95777513 entropy T*S EENTRO = 0.05480726 eigenvalues EBANDS = -2225.95201724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28426165 eV energy without entropy = -383.33906891 energy(sigma->0) = -383.30253074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2462207E-01 (-0.1805100E-01) number of electron 184.0000104 magnetization augmentation part 6.1565329 magnetization Broyden mixing: rms(total) = 0.89967E-01 rms(broyden)= 0.89682E-01 rms(prec ) = 0.10631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 2.1948 1.5728 1.0623 1.0623 0.5718 0.5718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20864.98666016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35191969 PAW double counting = 19012.81702358 -18868.52027027 entropy T*S EENTRO = 0.04973486 eigenvalues EBANDS = -2218.83924507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25963959 eV energy without entropy = -383.30937444 energy(sigma->0) = -383.27621787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2881493E-01 (-0.3055685E-02) number of electron 184.0000104 magnetization augmentation part 6.1580594 magnetization Broyden mixing: rms(total) = 0.61718E-01 rms(broyden)= 0.61665E-01 rms(prec ) = 0.74875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 2.0535 2.0535 1.0995 1.0995 0.7209 0.5121 0.5121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20881.21351345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59981438 PAW double counting = 18990.70590222 -18846.34633337 entropy T*S EENTRO = 0.05142646 eigenvalues EBANDS = -2202.89597870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23082466 eV energy without entropy = -383.28225112 energy(sigma->0) = -383.24796681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1106608E-01 (-0.2683035E-02) number of electron 184.0000104 magnetization augmentation part 6.1540837 magnetization Broyden mixing: rms(total) = 0.53734E-01 rms(broyden)= 0.53666E-01 rms(prec ) = 0.66596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2159 2.5179 2.5179 1.1094 1.1094 0.9176 0.6035 0.6035 0.3484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20892.07412091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78737038 PAW double counting = 18984.72649819 -18840.34205434 entropy T*S EENTRO = 0.04904816 eigenvalues EBANDS = -2192.23435785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21975858 eV energy without entropy = -383.26880674 energy(sigma->0) = -383.23610797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1290726E-01 (-0.1741121E-02) number of electron 184.0000104 magnetization augmentation part 6.1522934 magnetization Broyden mixing: rms(total) = 0.29850E-01 rms(broyden)= 0.29809E-01 rms(prec ) = 0.39100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 2.5794 2.5794 1.0680 1.0680 0.9772 0.9772 0.5840 0.5840 0.3608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20910.71215760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09323535 PAW double counting = 18975.22834113 -18830.80527450 entropy T*S EENTRO = 0.05016765 eigenvalues EBANDS = -2173.92902115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20685133 eV energy without entropy = -383.25701897 energy(sigma->0) = -383.22357387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5706770E-02 (-0.2533688E-02) number of electron 184.0000104 magnetization augmentation part 6.1508470 magnetization Broyden mixing: rms(total) = 0.37615E-01 rms(broyden)= 0.37467E-01 rms(prec ) = 0.44872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 2.8626 2.5989 1.1474 1.1474 0.8918 0.8918 0.6217 0.6217 0.3801 0.3801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20918.69348611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19279022 PAW double counting = 18965.34916372 -18820.92238667 entropy T*S EENTRO = 0.05212222 eigenvalues EBANDS = -2166.05861927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21255810 eV energy without entropy = -383.26468032 energy(sigma->0) = -383.22993217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7069052E-03 (-0.4268890E-03) number of electron 184.0000104 magnetization augmentation part 6.1500275 magnetization Broyden mixing: rms(total) = 0.12734E-01 rms(broyden)= 0.12668E-01 rms(prec ) = 0.19735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 3.3795 2.4971 1.2150 1.2150 1.2160 0.8937 0.8937 0.6369 0.6369 0.3765 0.3765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20925.30831006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26934029 PAW double counting = 18956.53716960 -18812.10035079 entropy T*S EENTRO = 0.05024413 eigenvalues EBANDS = -2159.52921596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21326500 eV energy without entropy = -383.26350913 energy(sigma->0) = -383.23001304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1113398E-01 (-0.5071860E-03) number of electron 184.0000104 magnetization augmentation part 6.1500968 magnetization Broyden mixing: rms(total) = 0.12758E-01 rms(broyden)= 0.12736E-01 rms(prec ) = 0.16528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 4.1785 2.4813 1.9570 1.1355 1.1355 0.9158 0.9158 0.7959 0.6137 0.6137 0.3817 0.3817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20935.63668029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35141536 PAW double counting = 18937.42577692 -18792.97940882 entropy T*S EENTRO = 0.05069416 eigenvalues EBANDS = -2149.30405410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22439898 eV energy without entropy = -383.27509314 energy(sigma->0) = -383.24129703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9123622E-02 (-0.2924542E-03) number of electron 184.0000104 magnetization augmentation part 6.1501467 magnetization Broyden mixing: rms(total) = 0.10185E-01 rms(broyden)= 0.10156E-01 rms(prec ) = 0.12413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 5.0527 2.5244 2.2608 1.1623 1.1623 1.1335 0.9068 0.7925 0.7925 0.6015 0.6015 0.3770 0.3770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20943.20053438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39676432 PAW double counting = 18923.95413918 -18779.50318487 entropy T*S EENTRO = 0.05004084 eigenvalues EBANDS = -2141.79860548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23352260 eV energy without entropy = -383.28356344 energy(sigma->0) = -383.25020288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7894231E-02 (-0.1568333E-03) number of electron 184.0000104 magnetization augmentation part 6.1501061 magnetization Broyden mixing: rms(total) = 0.73871E-02 rms(broyden)= 0.73819E-02 rms(prec ) = 0.87002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 5.6143 2.5202 2.5202 1.1671 1.1519 1.1519 0.9658 0.9658 0.7473 0.7473 0.6086 0.6086 0.3773 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20946.93788989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41158112 PAW double counting = 18922.87545112 -18778.42441771 entropy T*S EENTRO = 0.05035328 eigenvalues EBANDS = -2138.08435254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24141683 eV energy without entropy = -383.29177011 energy(sigma->0) = -383.25820126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6731265E-02 (-0.1322077E-03) number of electron 184.0000104 magnetization augmentation part 6.1494071 magnetization Broyden mixing: rms(total) = 0.96186E-02 rms(broyden)= 0.95818E-02 rms(prec ) = 0.10933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 5.8334 2.7749 2.4806 1.3239 1.3239 1.2203 0.9816 0.9816 0.7969 0.7969 0.7189 0.6023 0.6023 0.3781 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20948.61547909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41350524 PAW double counting = 18928.55310480 -18784.10392169 entropy T*S EENTRO = 0.05086691 eigenvalues EBANDS = -2136.41408206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24814810 eV energy without entropy = -383.29901501 energy(sigma->0) = -383.26510373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5543302E-02 (-0.3153900E-04) number of electron 184.0000104 magnetization augmentation part 6.1493440 magnetization Broyden mixing: rms(total) = 0.66697E-02 rms(broyden)= 0.66690E-02 rms(prec ) = 0.75454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 6.6907 3.2771 2.4206 2.0301 1.1811 1.1811 0.9134 0.9134 1.0328 0.8510 0.7565 0.7565 0.6064 0.6064 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20949.47702739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40625209 PAW double counting = 18934.46315882 -18790.01400769 entropy T*S EENTRO = 0.05067807 eigenvalues EBANDS = -2135.55060309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25369140 eV energy without entropy = -383.30436947 energy(sigma->0) = -383.27058409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4930475E-02 (-0.4581817E-04) number of electron 184.0000104 magnetization augmentation part 6.1493661 magnetization Broyden mixing: rms(total) = 0.19944E-02 rms(broyden)= 0.19571E-02 rms(prec ) = 0.23399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 7.1436 3.4467 2.2866 2.2866 1.1612 1.1612 0.9964 0.9964 1.0095 0.8136 0.8136 0.7961 0.7961 0.6059 0.6059 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.24595481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39698811 PAW double counting = 18938.11466331 -18793.66435121 entropy T*S EENTRO = 0.05039901 eigenvalues EBANDS = -2134.77822407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25862187 eV energy without entropy = -383.30902088 energy(sigma->0) = -383.27542154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1628002E-02 (-0.1149260E-04) number of electron 184.0000104 magnetization augmentation part 6.1494494 magnetization Broyden mixing: rms(total) = 0.30137E-02 rms(broyden)= 0.30051E-02 rms(prec ) = 0.34263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 7.3799 3.7186 2.2899 2.2899 1.2478 1.2478 0.9649 0.9649 0.9419 0.9419 0.8492 0.8492 0.8936 0.7914 0.6055 0.6055 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.40506730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39341550 PAW double counting = 18937.90206497 -18793.45102566 entropy T*S EENTRO = 0.05032799 eigenvalues EBANDS = -2134.61782318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26024988 eV energy without entropy = -383.31057786 energy(sigma->0) = -383.27702587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1308452E-02 (-0.7292143E-05) number of electron 184.0000104 magnetization augmentation part 6.1495014 magnetization Broyden mixing: rms(total) = 0.79550E-03 rms(broyden)= 0.78429E-03 rms(prec ) = 0.10219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5760 7.7468 4.2004 2.5040 2.5040 1.2437 1.2437 1.2517 1.0597 1.0597 0.8462 0.8462 0.8999 0.8999 0.9103 0.7601 0.6055 0.6055 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.50334388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39075786 PAW double counting = 18938.29180884 -18793.84100754 entropy T*S EENTRO = 0.05043730 eigenvalues EBANDS = -2134.51806869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26155833 eV energy without entropy = -383.31199563 energy(sigma->0) = -383.27837076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1151089E-02 (-0.5917760E-05) number of electron 184.0000104 magnetization augmentation part 6.1493342 magnetization Broyden mixing: rms(total) = 0.59560E-03 rms(broyden)= 0.59514E-03 rms(prec ) = 0.72292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5997 7.9656 4.5788 2.6242 2.6242 1.5626 1.5626 0.9935 0.9935 1.0763 1.0763 0.8485 0.8485 0.8395 0.8395 0.7969 0.7969 0.6056 0.6056 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.60360497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39027077 PAW double counting = 18938.36451320 -18793.91381816 entropy T*S EENTRO = 0.05043049 eigenvalues EBANDS = -2134.41835854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26270942 eV energy without entropy = -383.31313991 energy(sigma->0) = -383.27951958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4470884E-03 (-0.1297415E-05) number of electron 184.0000104 magnetization augmentation part 6.1493092 magnetization Broyden mixing: rms(total) = 0.63593E-03 rms(broyden)= 0.63451E-03 rms(prec ) = 0.73511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6519 8.2637 5.1216 2.8655 2.5999 2.0614 1.1061 1.1061 1.2449 1.2449 1.0988 1.0988 0.8389 0.8389 0.6057 0.6057 0.8113 0.8113 0.8605 0.7495 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.63254841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38957520 PAW double counting = 18937.26197420 -18792.81125616 entropy T*S EENTRO = 0.05045869 eigenvalues EBANDS = -2134.38921781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26315651 eV energy without entropy = -383.31361519 energy(sigma->0) = -383.27997607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2680535E-03 (-0.1319294E-05) number of electron 184.0000104 magnetization augmentation part 6.1493654 magnetization Broyden mixing: rms(total) = 0.52275E-03 rms(broyden)= 0.52262E-03 rms(prec ) = 0.59810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 8.2880 5.1879 2.7953 2.5920 2.0689 1.2162 1.2162 1.2602 1.2602 1.0611 1.0611 0.8284 0.8284 0.6057 0.6057 0.7828 0.7828 0.8691 0.7348 0.7348 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.67324129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38954841 PAW double counting = 18936.50589733 -18792.05512714 entropy T*S EENTRO = 0.05045809 eigenvalues EBANDS = -2134.34881775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26342456 eV energy without entropy = -383.31388264 energy(sigma->0) = -383.28024392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5854330E-04 (-0.2736221E-06) number of electron 184.0000104 magnetization augmentation part 6.1493772 magnetization Broyden mixing: rms(total) = 0.27011E-03 rms(broyden)= 0.26906E-03 rms(prec ) = 0.30975E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6396 8.3752 5.4550 2.8507 2.6132 1.8264 1.8264 1.0842 1.0842 1.2559 1.2559 1.0593 1.0593 0.8684 0.8684 1.0068 0.6057 0.6057 0.8463 0.8463 0.7810 0.7810 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.68546632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38962657 PAW double counting = 18936.56428701 -18792.11360536 entropy T*S EENTRO = 0.05043649 eigenvalues EBANDS = -2134.33661929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26348310 eV energy without entropy = -383.31391960 energy(sigma->0) = -383.28029527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8116650E-04 (-0.2696682E-06) number of electron 184.0000104 magnetization augmentation part 6.1493761 magnetization Broyden mixing: rms(total) = 0.33268E-03 rms(broyden)= 0.33174E-03 rms(prec ) = 0.37359E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6592 8.5777 5.7580 3.2303 2.2774 2.2774 1.5751 1.5751 1.1712 1.1712 1.0376 1.0376 0.8716 0.8716 0.9739 0.9739 1.0378 1.0174 0.6056 0.6056 0.8298 0.8298 0.7591 0.3779 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.69931139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38958681 PAW double counting = 18936.63604186 -18792.18543705 entropy T*S EENTRO = 0.05042419 eigenvalues EBANDS = -2134.32272648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26356427 eV energy without entropy = -383.31398846 energy(sigma->0) = -383.28037233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4869160E-04 (-0.1851262E-06) number of electron 184.0000104 magnetization augmentation part 6.1493548 magnetization Broyden mixing: rms(total) = 0.21801E-03 rms(broyden)= 0.21795E-03 rms(prec ) = 0.24269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6818 8.6253 6.0387 3.4654 2.4729 2.4729 1.6690 1.6690 1.2201 1.2201 1.0496 1.0496 1.1053 1.1053 1.1419 0.8571 0.8571 0.6057 0.6057 0.3779 0.3779 0.8209 0.8209 0.9066 0.7552 0.7552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.71489398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38983977 PAW double counting = 18936.76535082 -18792.31479093 entropy T*S EENTRO = 0.05043078 eigenvalues EBANDS = -2134.30740722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26361296 eV energy without entropy = -383.31404374 energy(sigma->0) = -383.28042322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2674190E-04 (-0.7566005E-07) number of electron 184.0000104 magnetization augmentation part 6.1493565 magnetization Broyden mixing: rms(total) = 0.13188E-03 rms(broyden)= 0.13178E-03 rms(prec ) = 0.14843E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 8.7384 6.3543 3.9532 2.5990 2.5030 1.9733 1.5381 1.5381 1.0481 1.0481 1.1945 1.1945 1.2347 1.2347 0.8609 0.8609 0.3779 0.3779 0.6057 0.6057 0.8487 0.8487 0.8794 0.8218 0.8218 0.7540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.71925196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38974838 PAW double counting = 18936.72726715 -18792.27668742 entropy T*S EENTRO = 0.05043230 eigenvalues EBANDS = -2134.30300595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26363970 eV energy without entropy = -383.31407201 energy(sigma->0) = -383.28045047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1894497E-04 (-0.1045123E-06) number of electron 184.0000104 magnetization augmentation part 6.1493769 magnetization Broyden mixing: rms(total) = 0.12967E-03 rms(broyden)= 0.12956E-03 rms(prec ) = 0.13753E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6882 8.7197 6.4203 4.0126 2.6412 2.5235 1.8813 1.3075 1.3075 1.3254 1.3254 1.2513 1.2513 1.0246 1.0246 0.3779 0.3779 0.6057 0.6057 0.8577 0.8577 0.9235 0.9235 0.8243 0.8243 0.8087 0.8087 0.7694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.72182118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38960373 PAW double counting = 18936.68082192 -18792.23016450 entropy T*S EENTRO = 0.05043465 eigenvalues EBANDS = -2134.30039107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26365865 eV energy without entropy = -383.31409330 energy(sigma->0) = -383.28047020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3805006E-05 (-0.2883533E-07) number of electron 184.0000104 magnetization augmentation part 6.1493769 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14594.62615219 -Hartree energ DENC = -20950.72432391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38972046 PAW double counting = 18936.77127519 -18792.32066022 entropy T*S EENTRO = 0.05043854 eigenvalues EBANDS = -2134.29797030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26366245 eV energy without entropy = -383.31410099 energy(sigma->0) = -383.28047530 -------------------------------------------------------------------------------------------------------- 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 -57.5314 2 -57.3918 3 -57.9366 4 -57.6732 5 -57.5447 6 -58.0563 7 -93.0226 8 -93.4660 9 -93.0003 10 -92.7820 11 -92.8117 12 -93.1597 13 -93.6180 14 -93.1811 15 -92.7876 16 -92.9319 17 -79.3308 18 -79.6530 19 -80.3904 20 -80.2143 21 -79.6316 22 -79.8635 23 -80.5323 24 -80.2595 25 -71.9871 26 -72.2685 27 -72.1452 28 -72.0050 29 -72.1926 30 -72.3432 31 -41.6594 32 -41.5621 33 -43.4246 34 -41.1923 35 -41.1506 36 -41.2446 37 -41.7365 38 -41.7706 39 -41.7006 40 -44.6590 41 -44.6356 42 -39.6801 43 -39.7523 44 -39.7486 45 -39.7869 46 -39.6826 47 -39.8502 48 -42.9623 49 -42.9114 50 -43.0614 51 -42.7201 52 -41.8372 53 -41.7172 54 -43.6805 55 -41.3676 56 -41.4158 57 -41.5703 58 -41.8220 59 -41.8524 60 -41.8027 61 -44.8755 62 -44.7682 63 -39.8397 64 -39.9104 65 -39.7876 66 -39.7322 67 -39.9083 68 -39.8998 69 -43.2332 70 -43.3806 71 -43.0051 72 -42.8801 E-fermi : -5.2248 XC(G=0): -1.0295 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0839 2.00000 2 -24.9551 2.00000 3 -24.5203 2.00000 4 -24.4054 2.00000 5 -24.2666 2.00000 6 -24.0157 2.00000 7 -23.7438 2.00000 8 -23.4938 2.00000 9 -20.5785 2.00000 10 -20.5488 2.00000 11 -20.3903 2.00000 12 -20.3331 2.00000 13 -19.6202 2.00000 14 -19.5334 2.00000 15 -17.3295 2.00000 16 -17.1941 2.00000 17 -16.8641 2.00000 18 -16.6668 2.00000 19 -16.4409 2.00000 20 -16.2424 2.00000 21 -13.7585 2.00000 22 -13.5444 2.00000 23 -13.4203 2.00000 24 -13.1785 2.00000 25 -12.8046 2.00000 26 -12.7921 2.00000 27 -12.5730 2.00000 28 -12.4634 2.00000 29 -12.3330 2.00000 30 -12.0728 2.00000 31 -11.7916 2.00000 32 -11.6916 2.00000 33 -11.5493 2.00000 34 -11.3364 2.00000 35 -11.3328 2.00000 36 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-5.8466 2.00010 89 -5.4580 2.06976 90 -5.4193 2.04407 91 -5.3876 1.98707 92 -5.3591 1.89897 93 -0.8306 -0.00000 94 -0.7485 -0.00000 95 -0.3939 -0.00000 96 -0.3254 -0.00000 97 -0.2052 -0.00000 98 -0.1083 -0.00000 99 -0.0384 -0.00000 100 -0.0230 -0.00000 101 0.1575 0.00000 102 0.2442 0.00000 103 0.2465 0.00000 104 0.3276 0.00000 105 0.3860 0.00000 106 0.4006 0.00000 107 0.5073 0.00000 108 0.5275 0.00000 109 0.5419 0.00000 110 0.6123 0.00000 111 0.6184 0.00000 112 0.6690 0.00000 113 0.6877 0.00000 114 0.7097 0.00000 115 0.7582 0.00000 116 0.7868 0.00000 117 0.8035 0.00000 118 0.8233 0.00000 119 0.8425 0.00000 120 0.8666 0.00000 121 0.9056 0.00000 122 0.9204 0.00000 123 0.9584 0.00000 124 1.0490 0.00000 125 1.0677 0.00000 126 1.0783 0.00000 127 1.1000 0.00000 128 1.1150 0.00000 129 1.1542 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 10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.532 17.994 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429 -0.004 -0.005 8.440 -0.003 0.005 -18.651 0.005 -0.010 -0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.642 0.003 0.003 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.629 total augmentation occupancy for first ion, spin component: 1 7.263 -3.079 0.099 0.199 -0.037 0.015 0.031 -0.006 -3.079 1.333 -0.075 -0.158 0.036 -0.008 -0.017 0.004 0.099 -0.075 1.590 -0.000 -0.006 0.137 -0.003 0.005 0.199 -0.158 -0.000 1.587 0.004 -0.003 0.131 -0.002 -0.037 0.036 -0.006 0.004 1.605 0.005 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 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 4883.13388 4163.63328 5547.84649 631.62916 -464.96198 1284.78240 Hartree 6864.80802 6284.64272 7801.27527 555.38144 -398.42548 1254.99936 E(xc) -723.95657 -724.30730 -724.12901 0.21078 -0.29724 -0.17023 Local -13735.33634-12436.78118-15320.09089 -1184.37320 843.69384 -2545.69739 n-local -66.55393 -62.47323 -64.13109 -0.99275 0.39733 -1.49794 augment 10.89661 10.20552 10.00579 -0.24667 1.39482 0.02549 Kinetic 2746.62438 2742.81335 2723.91189 -1.96368 18.21430 8.11876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.6212063 -9.5040962 -12.5487997 -0.3549195 0.0155911 0.5604470 in kB -1.3567249 -1.6919164 -2.2339336 -0.0631827 0.0027755 0.0997706 external PRESSURE = -1.7608583 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 ----------------------------------------------------------------------------------------------- 0.997E+02 -.315E+02 -.106E+03 -.986E+02 0.302E+02 0.103E+03 -.112E+01 0.134E+01 0.335E+01 0.110E-03 -.474E-04 0.723E-04 0.588E+02 0.183E+03 0.265E+02 -.585E+02 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-.265E+02 -.599E+02 -.558E+02 0.279E+02 0.685E+02 0.579E+02 -.107E+01 -.754E+01 -.177E+01 -.983E-05 0.351E-04 0.805E-05 -.775E+02 0.608E+02 -.456E+02 0.852E+02 -.666E+02 0.476E+02 -.626E+01 0.489E+01 -.163E+01 0.130E-04 0.334E-05 -.189E-05 -.710E+02 0.122E+02 0.643E+02 0.761E+02 -.108E+02 -.689E+02 -.517E+01 -.147E+01 0.467E+01 0.199E-03 0.893E-04 -.160E-03 -.351E+02 0.828E+02 -.313E+02 0.367E+02 -.874E+02 0.349E+02 -.186E+01 0.514E+01 -.399E+01 0.695E-04 -.168E-03 0.170E-03 ----------------------------------------------------------------------------------------------- 0.339E+02 -.528E+02 -.358E+02 0.412E-12 0.284E-13 -.149E-12 -.338E+02 0.527E+02 0.358E+02 -.980E-03 0.398E-03 0.380E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.40926 10.54387 4.84484 0.006863 -0.010067 0.045497 7.96472 7.93172 4.12736 -0.024339 0.043284 -0.017896 4.06360 9.11568 3.37093 -0.027898 -0.021643 -0.001890 19.49598 12.79840 7.33731 -0.076885 -0.077091 -0.073719 16.65214 11.63685 7.52418 0.201028 -0.331070 0.285381 17.90511 15.51815 7.33253 0.062515 -0.016190 -0.023091 8.02366 9.79727 4.22458 -0.014129 0.001149 -0.070420 5.00823 10.71007 3.63635 0.031461 -0.042376 0.012745 10.75733 10.79178 5.36769 -0.188268 -0.020860 -0.087436 13.37111 9.47179 5.27430 -0.070718 0.329130 0.069235 11.19303 8.43607 7.23593 -0.181048 -0.038351 -0.035896 18.29518 11.52304 6.67542 0.142983 -0.000589 0.252769 19.34616 14.51986 6.65396 0.201671 0.197419 0.136730 19.13593 8.44539 6.57704 -0.044925 -0.160612 -0.368234 17.18102 6.42238 5.51517 -0.379561 -0.118429 -0.459486 17.01480 7.33135 8.43110 0.660321 0.015125 0.309366 8.39947 10.43479 2.74220 0.112027 -0.096547 0.153979 9.20702 10.22281 5.29532 0.016488 0.039022 0.016947 5.73633 11.23689 2.22403 -0.137879 0.132731 -0.191674 3.94677 11.92178 4.05853 -0.172494 0.015545 0.061547 18.07629 11.68946 5.05351 -0.009845 0.006380 -0.313741 18.86047 10.00736 6.98487 0.017634 0.079236 0.084777 19.20344 14.29701 5.00261 0.004345 -0.088445 -0.006329 20.77236 15.36843 6.88317 -0.184398 -0.223998 -0.246114 11.77361 9.50948 5.97391 0.115307 -0.046663 -0.035673 10.31677 9.19545 8.52133 0.269688 0.078063 0.062200 13.85566 11.15002 5.21930 -0.910943 -0.542146 1.204293 17.76162 7.39749 6.82101 0.196904 0.448268 0.748779 18.11209 7.71671 9.74267 -2.248291 -0.289130 -1.321516 18.20617 5.16420 4.93179 0.438268 -0.654946 0.337659 6.06220 9.97525 5.72554 0.002727 0.008120 -0.011080 6.65000 11.56037 5.20554 -0.006328 -0.011367 -0.015107 7.64647 10.86339 2.29166 -0.119485 0.053582 -0.069047 7.80517 7.46830 5.11170 -0.001869 -0.002574 0.015695 8.91436 7.55028 3.72393 0.014519 -0.015296 -0.001505 7.16075 7.59948 3.45235 0.006386 -0.012997 0.007661 3.26753 9.24563 2.62155 -0.002624 -0.010948 -0.005240 3.59391 8.76747 4.30493 0.002899 0.002647 -0.006679 4.72689 8.31108 3.01825 -0.000776 0.021806 0.001146 5.17170 11.69851 1.57657 0.139061 -0.112969 0.158228 3.09328 11.66594 4.44550 0.105018 0.027603 -0.047911 11.24515 11.18699 4.02222 -0.063817 0.014040 -0.046925 10.73547 11.96402 6.29250 0.016831 -0.021945 0.002507 14.16455 8.52743 6.11526 0.108131 -0.038555 0.032033 13.45268 9.01657 3.85499 -0.090108 -0.065482 -0.020043 10.24457 7.44345 6.63895 0.062822 0.042277 0.068983 12.38444 7.75880 7.82001 0.003332 0.016083 -0.002795 9.37342 9.53043 8.35063 -0.106011 0.014243 -0.035414 10.79668 9.81708 9.17665 -0.072658 -0.135987 -0.134052 14.69960 11.32158 4.72066 1.021677 0.455136 -0.574150 13.88508 11.59348 6.15301 0.148899 -0.097798 -0.547068 19.32012 12.81486 8.42510 0.171329 0.068136 0.076211 20.52911 12.45320 7.15932 -0.011700 0.048487 0.049023 18.47992 12.49064 4.66088 -0.029763 0.026268 0.045280 16.67627 11.52218 8.62582 0.058828 -0.024754 -0.308123 16.12230 10.78186 7.08745 -0.462325 -0.016505 0.124518 16.13833 12.56281 7.27726 -0.285414 0.266988 -0.098311 17.87969 16.52848 6.89103 0.015917 -0.056581 0.008189 17.96666 15.63290 8.42684 0.012249 -0.011914 -0.019707 16.94127 15.03710 7.10670 0.019714 -0.015256 -0.006422 19.44094 15.03599 4.42355 0.018018 0.077332 -0.044662 20.77479 16.04885 7.56594 0.013620 0.214946 0.185510 19.47008 8.34590 5.11119 -0.007232 -0.005412 0.172307 20.30987 8.03716 7.38980 0.044383 -0.093864 0.058821 15.92087 5.78012 6.00867 0.089858 0.049694 -0.023493 16.93174 7.28049 4.31446 0.001581 -0.053078 0.079812 15.90264 8.30969 8.54549 -0.054629 0.076575 -0.010026 16.51138 5.93879 8.60672 0.003754 0.007363 0.016176 18.26193 8.67196 9.95935 0.331068 1.061574 0.342740 18.87683 7.13437 9.93178 1.447389 -0.903291 0.406010 18.95589 5.38042 4.27417 -0.106815 0.018173 0.048985 18.50049 4.38721 5.55025 -0.244340 0.529304 -0.400863 ----------------------------------------------------------------------------------- total drift: 0.035302 -0.017125 -0.008881 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2636624531 eV energy without entropy= -383.3141009908 energy(sigma->0) = -383.28047530 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.498 0.013 2.183 5 0.673 1.516 0.017 2.206 6 0.671 1.501 0.017 2.189 7 0.667 0.959 0.333 1.959 8 0.673 0.961 0.320 1.954 9 0.679 0.963 0.267 1.908 10 0.682 0.982 0.232 1.896 11 0.679 0.977 0.233 1.889 12 0.668 0.973 0.345 1.987 13 0.672 0.955 0.315 1.942 14 0.673 0.963 0.275 1.910 15 0.679 0.987 0.244 1.910 16 0.679 0.965 0.223 1.866 17 1.243 2.950 0.010 4.204 18 1.236 2.970 0.005 4.212 19 1.242 2.950 0.010 4.202 20 1.245 2.944 0.010 4.199 21 1.243 2.955 0.010 4.208 22 1.234 2.982 0.004 4.220 23 1.241 2.955 0.010 4.206 24 1.245 2.944 0.011 4.199 25 0.974 2.197 0.006 3.176 26 0.964 2.229 0.014 3.207 27 0.974 2.219 0.015 3.209 28 0.975 2.195 0.006 3.175 29 0.961 2.265 0.015 3.241 30 0.965 2.221 0.014 3.200 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 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 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.167 0.004 0.000 0.172 51 0.158 0.004 0.000 0.162 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.160 0.002 0.000 0.162 56 0.162 0.002 0.000 0.164 57 0.165 0.002 0.000 0.167 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 0.155 0.006 0.000 0.161 62 0.157 0.006 0.000 0.163 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.168 0.005 0.000 0.173 70 0.171 0.005 0.000 0.176 71 0.160 0.004 0.000 0.164 72 0.157 0.004 0.000 0.161 -------------------------------------------------- tot 33.13 55.79 3.03 91.95 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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): 706.585 User time (sec): 616.522 System time (sec): 90.063 Elapsed time (sec): 707.132 Maximum memory used (kb): 1305308. Average memory used (kb): N/A Minor page faults: 450640 Major page faults: 0 Voluntary context switches: 13149