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 02:15:53 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.527 0.370 0.464- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74 10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.73 28 1.75 17 0.335 0.582 0.608- 33 0.98 7 1.65 18 0.279 0.500 0.525- 9 1.64 7 1.65 19 0.408 0.642 0.513- 40 0.97 8 1.68 20 0.407 0.648 0.330- 41 0.97 8 1.66 21 0.615 0.312 0.495- 54 0.98 12 1.66 22 0.609 0.436 0.432- 14 1.65 12 1.65 23 0.590 0.200 0.386- 61 0.97 13 1.68 24 0.605 0.202 0.212- 62 0.97 13 1.67 25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76 26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72 27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73 28 0.637 0.562 0.488- 14 1.73 16 1.75 15 1.76 29 0.624 0.596 0.299- 70 1.02 69 1.02 16 1.73 30 0.696 0.610 0.635- 71 1.02 72 1.02 15 1.72 31 0.351 0.515 0.372- 1 1.10 32 0.326 0.592 0.400- 1 1.10 33 0.359 0.614 0.595- 17 0.98 34 0.360 0.405 0.520- 2 1.10 35 0.351 0.428 0.633- 2 1.10 36 0.399 0.457 0.577- 2 1.10 37 0.487 0.567 0.411- 3 1.10 38 0.454 0.509 0.350- 3 1.10 39 0.456 0.505 0.469- 3 1.10 40 0.433 0.671 0.523- 19 0.97 41 0.435 0.657 0.301- 20 0.97 42 0.221 0.551 0.634- 9 1.49 43 0.201 0.532 0.478- 9 1.49 44 0.158 0.351 0.687- 10 1.49 45 0.194 0.447 0.761- 10 1.49 46 0.269 0.335 0.548- 11 1.49 47 0.190 0.304 0.543- 11 1.49 48 0.250 0.393 0.381- 26 1.02 49 0.195 0.380 0.375- 26 1.02 50 0.123 0.519 0.695- 27 1.02 51 0.101 0.465 0.622- 27 1.02 52 0.571 0.359 0.264- 4 1.10 53 0.626 0.333 0.290- 4 1.10 54 0.613 0.265 0.477- 21 0.98 55 0.508 0.403 0.419- 5 1.10 56 0.526 0.391 0.531- 5 1.10 57 0.510 0.321 0.466- 5 1.10 58 0.505 0.175 0.264- 6 1.10 59 0.505 0.252 0.205- 6 1.10 60 0.494 0.251 0.321- 6 1.10 61 0.593 0.152 0.384- 23 0.97 62 0.591 0.198 0.153- 24 0.97 63 0.674 0.452 0.541- 14 1.49 64 0.684 0.481 0.384- 14 1.49 65 0.616 0.652 0.605- 15 1.49 66 0.627 0.537 0.660- 15 1.49 67 0.563 0.615 0.416- 16 1.50 68 0.630 0.685 0.427- 16 1.49 69 0.608 0.558 0.269- 29 1.02 70 0.656 0.600 0.275- 29 1.02 71 0.718 0.572 0.652- 30 1.02 72 0.713 0.649 0.607- 30 1.02 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) 0.351092420 0.555081220 0.421930880 0.363685240 0.446061750 0.568373340 0.455408530 0.539635840 0.411447810 0.590857200 0.327618840 0.309992570 0.526824520 0.369875490 0.463580920 0.514027080 0.227839670 0.268431170 0.332010160 0.522012830 0.532979260 0.406305910 0.597220050 0.417736830 0.226785490 0.505630820 0.555577660 0.171143810 0.422704300 0.678923020 0.222764680 0.356962300 0.522966560 0.586080490 0.361067800 0.426997590 0.574920770 0.238558600 0.292003460 0.652462290 0.480990460 0.460684840 0.643438200 0.589779380 0.598106510 0.612975130 0.615743220 0.408754600 0.335355070 0.582282480 0.608257790 0.279116700 0.500007740 0.524974600 0.407935800 0.641659360 0.512810100 0.406665730 0.648176100 0.329963560 0.614690650 0.312023010 0.495034790 0.608750150 0.436104920 0.432019080 0.590148860 0.199878150 0.386300550 0.604699590 0.201720520 0.212114140 0.207151890 0.426963310 0.587007220 0.223990110 0.369231340 0.409345850 0.123606980 0.470976060 0.671840020 0.636952810 0.562075580 0.487611570 0.624215040 0.596305540 0.298990960 0.696177070 0.609614950 0.634573910 0.350659600 0.514645240 0.371901940 0.326145120 0.592203580 0.399893430 0.359085850 0.614435020 0.595112350 0.360368110 0.405066500 0.519884110 0.351037050 0.428002000 0.632890660 0.399393660 0.457090900 0.576626570 0.487193720 0.567282970 0.410687540 0.453995530 0.509037450 0.350477090 0.456381450 0.505462170 0.468874910 0.433158090 0.670999060 0.523060770 0.434976940 0.656857200 0.301130970 0.221040160 0.551349130 0.633564820 0.201302120 0.532281220 0.477844480 0.158284780 0.350980030 0.687125980 0.194210670 0.447081220 0.760780230 0.268697270 0.335288530 0.547923620 0.189634250 0.303557320 0.543374780 0.250393030 0.393325290 0.381498920 0.195494010 0.380053630 0.375460190 0.123451700 0.518594040 0.695447890 0.100962710 0.465034680 0.621999580 0.571449300 0.359399110 0.264035070 0.626193810 0.332746080 0.290407430 0.613179140 0.264865200 0.477455790 0.507725810 0.402868120 0.419004930 0.525592620 0.391331910 0.531110680 0.510022210 0.320982610 0.465897470 0.504745550 0.174714010 0.263828980 0.504718650 0.252003300 0.205102270 0.493620690 0.250695310 0.321234990 0.592968600 0.151541070 0.383986260 0.591428580 0.197529370 0.153422950 0.674490980 0.452242230 0.541313540 0.684134340 0.480613430 0.383961780 0.615906730 0.651843970 0.604606510 0.627060270 0.536692790 0.659716650 0.563281810 0.615025270 0.416315180 0.630033070 0.684538010 0.426599610 0.607650280 0.558033150 0.268927310 0.655725650 0.599992670 0.274813550 0.717588290 0.572378770 0.652220670 0.713211410 0.648661150 0.607232690 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) 0.35109242 0.55508122 0.42193088 0.36368524 0.44606175 0.56837334 0.45540853 0.53963584 0.41144781 0.59085720 0.32761884 0.30999257 0.52682452 0.36987549 0.46358092 0.51402708 0.22783967 0.26843117 0.33201016 0.52201283 0.53297926 0.40630591 0.59722005 0.41773683 0.22678549 0.50563082 0.55557766 0.17114381 0.42270430 0.67892302 0.22276468 0.35696230 0.52296656 0.58608049 0.36106780 0.42699759 0.57492077 0.23855860 0.29200346 0.65246229 0.48099046 0.46068484 0.64343820 0.58977938 0.59810651 0.61297513 0.61574322 0.40875460 0.33535507 0.58228248 0.60825779 0.27911670 0.50000774 0.52497460 0.40793580 0.64165936 0.51281010 0.40666573 0.64817610 0.32996356 0.61469065 0.31202301 0.49503479 0.60875015 0.43610492 0.43201908 0.59014886 0.19987815 0.38630055 0.60469959 0.20172052 0.21211414 0.20715189 0.42696331 0.58700722 0.22399011 0.36923134 0.40934585 0.12360698 0.47097606 0.67184002 0.63695281 0.56207558 0.48761157 0.62421504 0.59630554 0.29899096 0.69617707 0.60961495 0.63457391 0.35065960 0.51464524 0.37190194 0.32614512 0.59220358 0.39989343 0.35908585 0.61443502 0.59511235 0.36036811 0.40506650 0.51988411 0.35103705 0.42800200 0.63289066 0.39939366 0.45709090 0.57662657 0.48719372 0.56728297 0.41068754 0.45399553 0.50903745 0.35047709 0.45638145 0.50546217 0.46887491 0.43315809 0.67099906 0.52306077 0.43497694 0.65685720 0.30113097 0.22104016 0.55134913 0.63356482 0.20130212 0.53228122 0.47784448 0.15828478 0.35098003 0.68712598 0.19421067 0.44708122 0.76078023 0.26869727 0.33528853 0.54792362 0.18963425 0.30355732 0.54337478 0.25039303 0.39332529 0.38149892 0.19549401 0.38005363 0.37546019 0.12345170 0.51859404 0.69544789 0.10096271 0.46503468 0.62199958 0.57144930 0.35939911 0.26403507 0.62619381 0.33274608 0.29040743 0.61317914 0.26486520 0.47745579 0.50772581 0.40286812 0.41900493 0.52559262 0.39133191 0.53111068 0.51002221 0.32098261 0.46589747 0.50474555 0.17471401 0.26382898 0.50471865 0.25200330 0.20510227 0.49362069 0.25069531 0.32123499 0.59296860 0.15154107 0.38398626 0.59142858 0.19752937 0.15342295 0.67449098 0.45224223 0.54131354 0.68413434 0.48061343 0.38396178 0.61590673 0.65184397 0.60460651 0.62706027 0.53669279 0.65971665 0.56328181 0.61502527 0.41631518 0.63003307 0.68453801 0.42659961 0.60765028 0.55803315 0.26892731 0.65572565 0.59999267 0.27481355 0.71758829 0.57237877 0.65222067 0.71321141 0.64866115 0.60723269 position of ions in cartesian coordinates (Angst): 10.53277260 11.10162440 6.32896320 10.91055720 8.92123500 8.52560010 13.66225590 10.79271680 6.17171715 17.72571600 6.55237680 4.64988855 15.80473560 7.39750980 6.95371380 15.42081240 4.55679340 4.02646755 9.96030480 10.44025660 7.99468890 12.18917730 11.94440100 6.26605245 6.80356470 10.11261640 8.33366490 5.13431430 8.45408600 10.18384530 6.68294040 7.13924600 7.84449840 17.58241470 7.22135600 6.40496385 17.24762310 4.77117200 4.38005190 19.57386870 9.61980920 6.91027260 19.30314600 11.79558760 8.97159765 18.38925390 12.31486440 6.13131900 10.06065210 11.64564960 9.12386685 8.37350100 10.00015480 7.87461900 12.23807400 12.83318720 7.69215150 12.19997190 12.96352200 4.94945340 18.44071950 6.24046020 7.42552185 18.26250450 8.72209840 6.48028620 17.70446580 3.99756300 5.79450825 18.14098770 4.03441040 3.18171210 6.21455670 8.53926620 8.80510830 6.71970330 7.38462680 6.14018775 3.70820940 9.41952120 10.07760030 19.10858430 11.24151160 7.31417355 18.72645120 11.92611080 4.48486440 20.88531210 12.19229900 9.51860865 10.51978800 10.29290480 5.57852910 9.78435360 11.84407160 5.99840145 10.77257550 12.28870040 8.92668525 10.81104330 8.10133000 7.79826165 10.53111150 8.56004000 9.49335990 11.98180980 9.14181800 8.64939855 14.61581160 11.34565940 6.16031310 13.61986590 10.18074900 5.25715635 13.69144350 10.10924340 7.03312365 12.99474270 13.41998120 7.84591155 13.04930820 13.13714400 4.51696455 6.63120480 11.02698260 9.50347230 6.03906360 10.64562440 7.16766720 4.74854340 7.01960060 10.30688970 5.82632010 8.94162440 11.41170345 8.06091810 6.70577060 8.21885430 5.68902750 6.07114640 8.15062170 7.51179090 7.86650580 5.72248380 5.86482030 7.60107260 5.63190285 3.70355100 10.37188080 10.43171835 3.02888130 9.30069360 9.32999370 17.14347900 7.18798220 3.96052605 18.78581430 6.65492160 4.35611145 18.39537420 5.29730400 7.16183685 15.23177430 8.05736240 6.28507395 15.76777860 7.82663820 7.96666020 15.30066630 6.41965220 6.98846205 15.14236650 3.49428020 3.95743470 15.14155950 5.04006600 3.07653405 14.80862070 5.01390620 4.81852485 17.78905800 3.03082140 5.75979390 17.74285740 3.95058740 2.30134425 20.23472940 9.04484460 8.11970310 20.52403020 9.61226860 5.75942670 18.47720190 13.03687940 9.06909765 18.81180810 10.73385580 9.89574975 16.89845430 12.30050540 6.24472770 18.90099210 13.69076020 6.39899415 18.22950840 11.16066300 4.03390965 19.67176950 11.99985340 4.12220325 21.52764870 11.44757540 9.78331005 21.39634230 12.97322300 9.10849035 -------------------------------------------------------------------------------------------------------- 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 1508474. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2401 Maximum index for augmentation-charges 4252 (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 : 306 total energy-change (2. order) : 0.1617877E+04 (-0.4227190E+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 = 14450.59468437 -Hartree energ DENC = -19969.14080549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63692017 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03010459 eigenvalues EBANDS = -933.03315189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1617.87749476 eV energy without entropy = 1617.90759934 energy(sigma->0) = 1617.88752962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321151E+04 (-0.1243828E+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 = 14450.59468437 -Hartree energ DENC = -19969.14080549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63692017 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04688183 eigenvalues EBANDS = -2254.26150120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.72613186 eV energy without entropy = 296.67925003 energy(sigma->0) = 296.71050459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6547436E+03 (-0.6510356E+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 = 14450.59468437 -Hartree energ DENC = -19969.14080549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63692017 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01912387 eigenvalues EBANDS = -2908.97731011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.01743501 eV energy without entropy = -358.03655888 energy(sigma->0) = -358.02380963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7546326E+02 (-0.7514918E+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 = 14450.59468437 -Hartree energ DENC = -19969.14080549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63692017 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03032433 eigenvalues EBANDS = -2984.45177496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48069940 eV energy without entropy = -433.51102373 energy(sigma->0) = -433.49080751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1711936E+01 (-0.1709232E+01) number of electron 183.9999977 magnetization augmentation part 8.2937437 magnetization Broyden mixing: rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01 rms(prec ) = 0.44256E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -19969.14080549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63692017 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03058698 eigenvalues EBANDS = -2986.16397386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19263565 eV energy without entropy = -435.22322263 energy(sigma->0) = -435.20283131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4606676E+02 (-0.1503470E+02) number of electron 183.9999981 magnetization augmentation part 6.3961588 magnetization Broyden mixing: rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01 rms(prec ) = 0.21204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20395.94893723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98266006 PAW double counting = 10126.94021132 -9981.45638237 entropy T*S EENTRO = 0.04404935 eigenvalues EBANDS = -2533.52387130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12588021 eV energy without entropy = -389.16992957 energy(sigma->0) = -389.14056333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3518056E+01 (-0.1244786E+01) number of electron 183.9999980 magnetization augmentation part 6.1016437 magnetization Broyden mixing: rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01 rms(prec ) = 0.10669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20536.24430264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20460412 PAW double counting = 15032.09810448 -14887.33401503 entropy T*S EENTRO = 0.04584221 eigenvalues EBANDS = -2397.21444723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60782413 eV energy without entropy = -385.65366633 energy(sigma->0) = -385.62310486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1446995E+01 (-0.2439803E+00) number of electron 183.9999979 magnetization augmentation part 6.1980116 magnetization Broyden mixing: rms(total) = 0.43112E+00 rms(broyden)= 0.43105E+00 rms(prec ) = 0.44993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.2631 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20606.93618938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.20455803 PAW double counting = 17255.10698893 -17110.55238290 entropy T*S EENTRO = 0.03027152 eigenvalues EBANDS = -2328.85046543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16082926 eV energy without entropy = -384.19110078 energy(sigma->0) = -384.17091976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5502258E+00 (-0.1049431E+00) number of electron 183.9999979 magnetization augmentation part 6.1688407 magnetization Broyden mixing: rms(total) = 0.11080E+00 rms(broyden)= 0.11063E+00 rms(prec ) = 0.13030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.3052 1.1085 0.9699 0.9699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20687.38519577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38101062 PAW double counting = 18921.54024364 -18777.28579449 entropy T*S EENTRO = 0.02001964 eigenvalues EBANDS = -2251.71727707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61060347 eV energy without entropy = -383.63062310 energy(sigma->0) = -383.61727668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.7681217E-01 (-0.1324338E-01) number of electron 183.9999979 magnetization augmentation part 6.1586423 magnetization Broyden mixing: rms(total) = 0.76223E-01 rms(broyden)= 0.76141E-01 rms(prec ) = 0.92309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 2.2320 1.3902 1.0352 1.0352 0.7201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20705.47606995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92379726 PAW double counting = 19012.09266675 -18867.80720939 entropy T*S EENTRO = 0.04396913 eigenvalues EBANDS = -2234.14733506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53379130 eV energy without entropy = -383.57776043 energy(sigma->0) = -383.54844768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2464278E-01 (-0.3739279E-02) number of electron 183.9999979 magnetization augmentation part 6.1556199 magnetization Broyden mixing: rms(total) = 0.53830E-01 rms(broyden)= 0.53800E-01 rms(prec ) = 0.68747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 2.2635 1.4203 1.1950 1.1950 0.8941 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20719.24760368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17968523 PAW double counting = 18991.49761400 -18847.15038578 entropy T*S EENTRO = 0.04854621 eigenvalues EBANDS = -2220.67339446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50914852 eV energy without entropy = -383.55769474 energy(sigma->0) = -383.52533059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.6507237E-02 (-0.1333841E-01) number of electron 183.9999978 magnetization augmentation part 6.1527477 magnetization Broyden mixing: rms(total) = 0.94822E-01 rms(broyden)= 0.94515E-01 rms(prec ) = 0.11006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 2.2644 2.2644 1.1710 1.1710 0.9871 0.6501 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20734.38594395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48991891 PAW double counting = 19002.17035102 -18857.78422104 entropy T*S EENTRO = 0.05315902 eigenvalues EBANDS = -2205.88229522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50264128 eV energy without entropy = -383.55580030 energy(sigma->0) = -383.52036096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1652677E-01 (-0.2461052E-01) number of electron 183.9999979 magnetization augmentation part 6.1533726 magnetization Broyden mixing: rms(total) = 0.48325E-01 rms(broyden)= 0.47629E-01 rms(prec ) = 0.58469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 2.4923 2.4923 1.1277 1.1277 0.8783 0.8783 0.7848 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20746.89857576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70044958 PAW double counting = 18980.23721668 -18835.80570671 entropy T*S EENTRO = 0.05279180 eigenvalues EBANDS = -2193.60868007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48611452 eV energy without entropy = -383.53890632 energy(sigma->0) = -383.50371178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6520751E-03 (-0.1385473E-02) number of electron 183.9999979 magnetization augmentation part 6.1520740 magnetization Broyden mixing: rms(total) = 0.39514E-01 rms(broyden)= 0.39492E-01 rms(prec ) = 0.48332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 2.8795 2.6442 1.0734 1.0734 1.0674 1.0674 0.9264 0.5550 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20756.09439079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83547000 PAW double counting = 18965.31528109 -18820.86571069 entropy T*S EENTRO = 0.05406248 eigenvalues EBANDS = -2184.56786863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48676659 eV energy without entropy = -383.54082907 energy(sigma->0) = -383.50478742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3652160E-02 (-0.8939826E-03) number of electron 183.9999979 magnetization augmentation part 6.1494731 magnetization Broyden mixing: rms(total) = 0.27907E-01 rms(broyden)= 0.27880E-01 rms(prec ) = 0.33859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 3.0458 2.5929 1.2579 1.2579 1.0567 1.0567 0.7826 0.7826 0.5802 0.3062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20766.71484952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98088477 PAW double counting = 18948.12267353 -18803.65746503 entropy T*S EENTRO = 0.05303215 eigenvalues EBANDS = -2174.11108461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49041875 eV energy without entropy = -383.54345091 energy(sigma->0) = -383.50809614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6694279E-02 (-0.1424504E-02) number of electron 183.9999979 magnetization augmentation part 6.1486689 magnetization Broyden mixing: rms(total) = 0.21099E-01 rms(broyden)= 0.20935E-01 rms(prec ) = 0.25409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2309 3.2734 2.5191 1.3430 1.3430 1.0062 1.0062 0.8302 0.8302 0.7135 0.3095 0.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20770.86244874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01597720 PAW double counting = 18942.63082565 -18798.16384984 entropy T*S EENTRO = 0.05129670 eigenvalues EBANDS = -2170.00530396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49711303 eV energy without entropy = -383.54840973 energy(sigma->0) = -383.51421193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.6663218E-02 (-0.6999136E-03) number of electron 183.9999979 magnetization augmentation part 6.1488120 magnetization Broyden mixing: rms(total) = 0.98561E-02 rms(broyden)= 0.97948E-02 rms(prec ) = 0.14081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 3.8170 2.4504 1.6061 1.1732 1.1732 1.1462 1.1462 0.8702 0.7405 0.7405 0.3108 0.3733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20774.99065267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05115288 PAW double counting = 18939.96166786 -18795.49244920 entropy T*S EENTRO = 0.05166014 eigenvalues EBANDS = -2165.92154523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50377625 eV energy without entropy = -383.55543639 energy(sigma->0) = -383.52099630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1112038E-01 (-0.2904995E-03) number of electron 183.9999979 magnetization augmentation part 6.1487011 magnetization Broyden mixing: rms(total) = 0.13916E-01 rms(broyden)= 0.13894E-01 rms(prec ) = 0.16657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 4.0975 2.5008 1.7116 1.2958 1.2958 1.1031 1.1031 0.8446 0.8446 0.6329 0.6329 0.3098 0.3844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20781.31472343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09879537 PAW double counting = 18935.07850311 -18790.60531044 entropy T*S EENTRO = 0.05115701 eigenvalues EBANDS = -2159.65970822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51489663 eV energy without entropy = -383.56605364 energy(sigma->0) = -383.53194897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5965633E-02 (-0.2083762E-03) number of electron 183.9999979 magnetization augmentation part 6.1489947 magnetization Broyden mixing: rms(total) = 0.11530E-01 rms(broyden)= 0.11450E-01 rms(prec ) = 0.13483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 4.6289 2.4867 2.0346 1.3528 1.1442 1.1442 1.0237 1.0237 0.9223 0.7412 0.7412 0.3089 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20783.61996219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10299179 PAW double counting = 18932.20928486 -18787.73451652 entropy T*S EENTRO = 0.05240250 eigenvalues EBANDS = -2157.36745267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52086227 eV energy without entropy = -383.57326477 energy(sigma->0) = -383.53832977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4853943E-02 (-0.5548789E-04) number of electron 183.9999979 magnetization augmentation part 6.1487660 magnetization Broyden mixing: rms(total) = 0.59545E-02 rms(broyden)= 0.59480E-02 rms(prec ) = 0.72121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 5.3316 2.6178 2.1622 1.3471 1.2480 1.2480 1.1057 1.1057 0.8836 0.8836 0.8231 0.6771 0.3092 0.4555 0.3919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20785.78193896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11188021 PAW double counting = 18931.18255410 -18786.70711786 entropy T*S EENTRO = 0.05192114 eigenvalues EBANDS = -2155.21940478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52571621 eV energy without entropy = -383.57763734 energy(sigma->0) = -383.54302325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6876441E-02 (-0.8262698E-04) number of electron 183.9999979 magnetization augmentation part 6.1482478 magnetization Broyden mixing: rms(total) = 0.39602E-02 rms(broyden)= 0.39535E-02 rms(prec ) = 0.47827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 6.2841 2.8967 2.4216 1.3752 1.3752 1.2741 0.9624 0.9624 0.9889 0.9889 0.7581 0.7581 0.6827 0.3092 0.4437 0.3932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20787.72484200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11449543 PAW double counting = 18931.94334594 -18787.46788157 entropy T*S EENTRO = 0.05182504 eigenvalues EBANDS = -2153.28592546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53259265 eV energy without entropy = -383.58441769 energy(sigma->0) = -383.54986766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3419171E-02 (-0.1653160E-04) number of electron 183.9999979 magnetization augmentation part 6.1482488 magnetization Broyden mixing: rms(total) = 0.28336E-02 rms(broyden)= 0.28153E-02 rms(prec ) = 0.34130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 6.5549 2.9809 2.4165 1.3418 1.3418 1.1316 1.1316 1.1946 1.0039 1.0039 0.8106 0.8106 0.7262 0.7262 0.3092 0.4431 0.3928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20788.64082455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11317982 PAW double counting = 18933.46219411 -18788.98678929 entropy T*S EENTRO = 0.05162756 eigenvalues EBANDS = -2152.37178944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53601182 eV energy without entropy = -383.58763938 energy(sigma->0) = -383.55322101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2411995E-02 (-0.1555874E-04) number of electron 183.9999979 magnetization augmentation part 6.1485280 magnetization Broyden mixing: rms(total) = 0.18836E-02 rms(broyden)= 0.18792E-02 rms(prec ) = 0.23263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 7.2406 3.4648 2.3866 1.7607 1.0448 1.0448 1.4480 1.3225 1.2024 1.2024 0.7971 0.7971 0.8309 0.8309 0.7004 0.3092 0.4381 0.3939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20788.86325344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10906942 PAW double counting = 18934.72189979 -18790.24611606 entropy T*S EENTRO = 0.05176975 eigenvalues EBANDS = -2152.14818325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53842381 eV energy without entropy = -383.59019357 energy(sigma->0) = -383.55568040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3451201E-02 (-0.2118405E-04) number of electron 183.9999979 magnetization augmentation part 6.1483768 magnetization Broyden mixing: rms(total) = 0.11222E-02 rms(broyden)= 0.11198E-02 rms(prec ) = 0.13567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5628 7.7543 3.9517 2.4352 2.4352 1.3693 1.3693 1.0240 1.0240 1.1403 1.1403 0.9164 0.9164 0.8216 0.8216 0.7167 0.7167 0.3092 0.4381 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.21221221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10349327 PAW double counting = 18936.90799966 -18792.43249464 entropy T*S EENTRO = 0.05166319 eigenvalues EBANDS = -2151.79671424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54187502 eV energy without entropy = -383.59353820 energy(sigma->0) = -383.55909608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.9990847E-03 (-0.5039635E-05) number of electron 183.9999979 magnetization augmentation part 6.1483208 magnetization Broyden mixing: rms(total) = 0.81022E-03 rms(broyden)= 0.80984E-03 rms(prec ) = 0.95876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5712 7.9638 4.1292 2.4757 2.4757 1.4852 1.4852 1.0206 1.0206 1.1018 1.1018 1.0655 0.9667 0.9667 0.7988 0.7988 0.7130 0.7130 0.3092 0.4382 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.27220233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10088253 PAW double counting = 18936.75989921 -18792.28417515 entropy T*S EENTRO = 0.05168475 eigenvalues EBANDS = -2151.73535308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54287410 eV energy without entropy = -383.59455886 energy(sigma->0) = -383.56010235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4509113E-03 (-0.1397385E-05) number of electron 183.9999979 magnetization augmentation part 6.1483094 magnetization Broyden mixing: rms(total) = 0.62955E-03 rms(broyden)= 0.62432E-03 rms(prec ) = 0.75234E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6457 8.3466 4.8632 2.6939 2.6939 1.7040 1.7040 1.0248 1.0248 1.1926 1.1926 1.1900 0.9435 0.9435 0.8219 0.8219 0.7633 0.7633 0.7299 0.3092 0.4382 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.28393385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10005157 PAW double counting = 18936.21364840 -18791.73788018 entropy T*S EENTRO = 0.05175411 eigenvalues EBANDS = -2151.72335503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54332501 eV energy without entropy = -383.59507912 energy(sigma->0) = -383.56057638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.4225750E-03 (-0.2230433E-05) number of electron 183.9999979 magnetization augmentation part 6.1483130 magnetization Broyden mixing: rms(total) = 0.60146E-03 rms(broyden)= 0.60093E-03 rms(prec ) = 0.67273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 8.4951 5.0778 2.6458 2.6458 1.7483 1.7483 1.0067 1.0067 1.2376 1.0736 1.0736 1.1124 1.1124 0.7877 0.7877 0.8663 0.8663 0.7279 0.7279 0.3092 0.4383 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.29400100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09942308 PAW double counting = 18935.69049572 -18791.21468125 entropy T*S EENTRO = 0.05174667 eigenvalues EBANDS = -2151.71312077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54374759 eV energy without entropy = -383.59549426 energy(sigma->0) = -383.56099648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.6192220E-04 (-0.2603047E-06) number of electron 183.9999979 magnetization augmentation part 6.1483017 magnetization Broyden mixing: rms(total) = 0.22854E-03 rms(broyden)= 0.22672E-03 rms(prec ) = 0.27149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6540 8.5620 5.3235 2.7593 2.7593 1.8112 1.8112 1.3656 1.2575 1.2575 1.0167 1.0167 1.0896 1.0896 0.9694 0.9694 0.8005 0.8005 0.7441 0.7490 0.7490 0.3092 0.4382 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.30276419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09961828 PAW double counting = 18935.86665961 -18791.39092495 entropy T*S EENTRO = 0.05172260 eigenvalues EBANDS = -2151.70451081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54380951 eV energy without entropy = -383.59553210 energy(sigma->0) = -383.56105037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.9617526E-04 (-0.3408188E-06) number of electron 183.9999979 magnetization augmentation part 6.1482874 magnetization Broyden mixing: rms(total) = 0.18346E-03 rms(broyden)= 0.18331E-03 rms(prec ) = 0.21544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6657 8.7009 5.6259 3.1782 2.4907 1.9865 1.7149 1.7149 1.0091 1.0091 1.1761 1.1761 1.0647 1.0647 1.0842 1.0842 0.8110 0.8110 0.8296 0.8296 0.7372 0.7372 0.3092 0.4382 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.30223439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09956767 PAW double counting = 18935.66462897 -18791.18892146 entropy T*S EENTRO = 0.05172231 eigenvalues EBANDS = -2151.70505874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54390568 eV energy without entropy = -383.59562799 energy(sigma->0) = -383.56114645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3882833E-04 (-0.1313819E-06) number of electron 183.9999979 magnetization augmentation part 6.1482805 magnetization Broyden mixing: rms(total) = 0.14866E-03 rms(broyden)= 0.14794E-03 rms(prec ) = 0.17066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 8.7500 5.7891 3.2860 2.3091 2.3091 1.6941 1.6941 1.3339 1.3339 1.0186 1.0186 1.3133 1.1461 1.1461 0.9233 0.9233 0.9626 0.7975 0.7975 0.7752 0.7475 0.7475 0.3092 0.4382 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.30838138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09969281 PAW double counting = 18935.65808865 -18791.18239789 entropy T*S EENTRO = 0.05171353 eigenvalues EBANDS = -2151.69905018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54394451 eV energy without entropy = -383.59565804 energy(sigma->0) = -383.56118236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.2659301E-04 (-0.8273700E-07) number of electron 183.9999979 magnetization augmentation part 6.1482849 magnetization Broyden mixing: rms(total) = 0.59164E-04 rms(broyden)= 0.58937E-04 rms(prec ) = 0.74003E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7316 8.8518 6.1745 3.9681 2.5640 2.5640 1.9349 1.5982 1.5982 1.2847 1.2847 1.0164 1.0164 1.1639 1.1639 0.9004 0.9004 1.0211 0.9702 0.7961 0.7961 0.8209 0.7457 0.7457 0.3092 0.4382 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.30877036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09965697 PAW double counting = 18935.66318953 -18791.18749235 entropy T*S EENTRO = 0.05172093 eigenvalues EBANDS = -2151.69866579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54397111 eV energy without entropy = -383.59569203 energy(sigma->0) = -383.56121141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1761422E-04 (-0.8851520E-07) number of electron 183.9999979 magnetization augmentation part 6.1482949 magnetization Broyden mixing: rms(total) = 0.10177E-03 rms(broyden)= 0.10157E-03 rms(prec ) = 0.11076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7131 8.8785 6.2654 4.0956 2.5940 2.5940 1.6503 1.6503 1.6550 1.3265 1.3265 1.0208 1.0208 1.2282 1.2282 1.0505 1.0505 0.9055 0.9055 0.7962 0.7962 0.7880 0.7880 0.7493 0.7493 0.3092 0.4382 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.30875493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09958659 PAW double counting = 18935.61149014 -18791.13577200 entropy T*S EENTRO = 0.05172463 eigenvalues EBANDS = -2151.69865312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54398872 eV energy without entropy = -383.59571335 energy(sigma->0) = -383.56123026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3366684E-05 (-0.1914093E-07) number of electron 183.9999979 magnetization augmentation part 6.1482949 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.59468437 -Hartree energ DENC = -20789.30914395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09961412 PAW double counting = 18935.61221341 -18791.13650387 entropy T*S EENTRO = 0.05172042 eigenvalues EBANDS = -2151.69828218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54399209 eV energy without entropy = -383.59571250 energy(sigma->0) = -383.56123223 -------------------------------------------------------------------------------------------------------- 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 -57.6104 2 -57.5349 3 -57.8984 4 -57.6701 5 -57.6005 6 -58.0161 7 -93.1882 8 -93.4691 9 -93.3262 10 -93.0540 11 -93.0054 12 -93.2059 13 -93.5769 14 -93.2254 15 -93.0273 16 -93.0316 17 -79.4877 18 -79.9464 19 -80.4002 20 -80.1513 21 -79.5334 22 -79.8637 23 -80.4949 24 -80.2732 25 -72.2310 26 -72.4045 27 -72.5524 28 -72.0693 29 -72.3701 30 -72.5296 31 -41.7142 32 -41.6356 33 -43.5494 34 -41.3477 35 -41.2946 36 -41.3748 37 -41.6843 38 -41.7151 39 -41.6650 40 -44.7580 41 -44.5839 42 -40.0820 43 -39.9816 44 -40.0494 45 -40.0492 46 -39.9545 47 -40.0332 48 -43.1132 49 -43.1219 50 -43.2451 51 -43.2538 52 -41.7951 53 -41.6992 54 -43.6020 55 -41.4282 56 -41.3688 57 -41.4447 58 -41.8021 59 -41.8515 60 -41.7854 61 -44.8024 62 -44.7007 63 -40.0126 64 -39.9412 65 -40.0810 66 -40.0349 67 -40.0365 68 -40.0208 69 -43.1086 70 -43.1253 71 -43.2071 72 -43.2106 E-fermi : -5.3998 XC(G=0): -1.0427 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0525 2.00000 2 -24.9139 2.00000 3 -24.4885 2.00000 4 -24.4088 2.00000 5 -24.2303 2.00000 6 -24.2173 2.00000 7 -23.7052 2.00000 8 -23.6884 2.00000 9 -20.7344 2.00000 10 -20.7077 2.00000 11 -20.5479 2.00000 12 -20.5324 2.00000 13 -19.7853 2.00000 14 -19.7214 2.00000 15 -17.3040 2.00000 16 -17.2125 2.00000 17 -16.8091 2.00000 18 -16.7303 2.00000 19 -16.4077 2.00000 20 -16.3531 2.00000 21 -13.7569 2.00000 22 -13.7047 2.00000 23 -13.4251 2.00000 24 -13.3405 2.00000 25 -13.0180 2.00000 26 -12.9362 2.00000 27 -12.5219 2.00000 28 -12.4143 2.00000 29 -12.3804 2.00000 30 -12.3634 2.00000 31 -11.7887 2.00000 32 -11.7760 2.00000 33 -11.6529 2.00000 34 -11.6059 2.00000 35 -11.5179 2.00000 36 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-6.0118 2.00013 89 -5.6244 2.06729 90 -5.6231 2.06675 91 -5.5599 1.98054 92 -5.5305 1.88524 93 -0.9125 -0.00000 94 -0.7222 -0.00000 95 -0.5000 -0.00000 96 -0.4796 -0.00000 97 -0.3090 -0.00000 98 -0.2713 -0.00000 99 -0.0989 -0.00000 100 -0.0512 0.00000 101 0.0580 0.00000 102 0.1967 0.00000 103 0.2301 0.00000 104 0.2567 0.00000 105 0.3004 0.00000 106 0.3536 0.00000 107 0.4026 0.00000 108 0.4226 0.00000 109 0.4815 0.00000 110 0.4934 0.00000 111 0.5207 0.00000 112 0.5854 0.00000 113 0.5976 0.00000 114 0.6726 0.00000 115 0.7031 0.00000 116 0.7119 0.00000 117 0.7343 0.00000 118 0.7823 0.00000 119 0.8067 0.00000 120 0.8240 0.00000 121 0.8603 0.00000 122 0.8794 0.00000 123 0.9206 0.00000 124 0.9234 0.00000 125 1.0016 0.00000 126 1.0263 0.00000 127 1.0583 0.00000 128 1.0696 0.00000 129 1.0780 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 10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004 13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005 -0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002 -0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441 -0.000 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010 0.010 0.014 0.004 8.441 0.002 -0.009 -18.652 -0.004 0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653 total augmentation occupancy for first ion, spin component: 1 7.262 -3.078 0.016 -0.194 -0.114 0.002 -0.030 -0.017 -3.078 1.330 -0.011 0.156 0.083 -0.001 0.017 0.010 0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006 -0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002 -0.114 0.083 0.003 -0.006 1.593 -0.006 0.002 0.128 0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.017 0.010 -0.006 0.002 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 3021.25873 5441.18158 5988.14192 976.85719 1041.33565 -850.31910 Hartree 5103.55646 7466.80530 8218.94311 744.90101 877.02521 -810.94645 E(xc) -724.01829 -723.56282 -724.03505 0.71737 0.39757 0.01058 Local -10105.09588-14870.70375-16211.74845 -1679.05228 -1904.95712 1673.83031 n-local -63.43097 -63.59134 -66.42766 0.29642 0.68928 1.16210 augment 10.06285 9.32558 11.91763 -2.13865 -0.63086 -0.49524 Kinetic 2733.76293 2716.59624 2758.69661 -41.43749 -13.87819 -13.09481 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1414358 -11.1864805 -11.7491414 0.1435698 -0.0184448 0.1473889 in kB -1.9833951 -1.9914139 -2.0915787 0.0255583 -0.0032835 0.0262381 external PRESSURE = -2.0221292 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 ----------------------------------------------------------------------------------------------- 0.845E+02 -.156E+02 0.116E+03 -.832E+02 0.154E+02 -.113E+03 -.137E+01 0.165E+00 -.336E+01 0.628E-04 -.246E-04 0.231E-04 -.299E+02 0.125E+03 -.759E+02 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0.203E-04 0.207E+02 0.337E+02 0.654E+02 -.242E+02 -.390E+02 -.686E+02 0.356E+01 0.531E+01 0.323E+01 -.502E-04 -.458E-04 -.293E-04 -.888E+02 -.244E+02 0.532E+02 0.956E+02 0.250E+02 -.559E+02 -.671E+01 -.613E+00 0.264E+01 0.389E-04 -.339E-05 -.877E-05 -.777E+02 0.419E+02 -.376E+02 0.822E+02 -.471E+02 0.396E+02 -.450E+01 0.523E+01 -.197E+01 -.102E-03 0.925E-04 -.476E-04 -.668E+02 -.722E+02 0.138E+02 0.703E+02 0.777E+02 -.166E+02 -.356E+01 -.553E+01 0.279E+01 -.875E-04 -.111E-03 0.489E-04 ----------------------------------------------------------------------------------------------- -.426E+02 0.223E+02 0.917E+02 0.128E-12 -.114E-12 0.924E-13 0.426E+02 -.223E+02 -.917E+02 0.740E-03 -.783E-03 0.104E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.53277 11.10162 6.32896 -0.011622 -0.007854 0.007593 10.91056 8.92123 8.52560 -0.002267 0.000079 0.000963 13.66226 10.79272 6.17172 -0.000541 0.002668 0.000114 17.72572 6.55238 4.64989 0.001915 -0.001403 -0.002945 15.80474 7.39751 6.95371 0.001958 0.001728 0.003152 15.42081 4.55679 4.02647 0.003497 -0.003212 -0.000562 9.96030 10.44026 7.99469 0.022772 0.013356 0.000093 12.18918 11.94440 6.26605 0.020518 0.016181 -0.008662 6.80356 10.11262 8.33366 0.008836 0.034333 -0.011576 5.13431 8.45409 10.18385 0.002350 -0.013468 0.012648 6.68294 7.13925 7.84450 0.004746 -0.018029 0.000557 17.58241 7.22136 6.40496 0.003823 0.023677 -0.005631 17.24762 4.77117 4.38005 0.001390 0.013139 0.006026 19.57387 9.61981 6.91027 -0.015428 0.022903 -0.029248 19.30315 11.79559 8.97160 -0.216047 -0.091027 -0.096745 18.38925 12.31486 6.13132 0.085646 -0.028203 -0.230929 10.06065 11.64565 9.12387 -0.032581 -0.036749 0.001724 8.37350 10.00015 7.87462 -0.010492 -0.005668 0.001336 12.23807 12.83319 7.69215 -0.023614 -0.014889 -0.004193 12.19997 12.96352 4.94945 -0.047393 -0.013491 0.033776 18.44072 6.24046 7.42552 0.001816 -0.048612 -0.001993 18.26250 8.72210 6.48029 -0.001124 -0.011912 0.011777 17.70447 3.99756 5.79451 0.002221 -0.017758 -0.001717 18.14099 4.03441 3.18171 -0.006576 -0.001685 -0.034824 6.21456 8.53927 8.80511 -0.005126 -0.007920 -0.004272 6.71970 7.38463 6.14019 -0.033268 -0.002779 0.005074 3.70821 9.41952 10.07760 -0.006830 -0.012858 -0.015979 19.10858 11.24151 7.31417 0.056867 0.007620 0.151397 18.72645 11.92611 4.48486 -0.178695 0.002855 0.126527 20.88531 12.19230 9.51861 0.182021 0.055911 -0.004555 10.51979 10.29290 5.57853 0.001528 -0.000484 -0.000393 9.78435 11.84407 5.99840 -0.002727 0.000474 0.000056 10.77258 12.28870 8.92669 0.026359 0.022632 -0.008287 10.81104 8.10133 7.79826 -0.000278 -0.004997 -0.000707 10.53111 8.56004 9.49336 -0.000569 -0.002423 0.003324 11.98181 9.14182 8.64940 -0.002086 -0.000670 -0.000671 14.61581 11.34566 6.16031 -0.005621 0.000500 0.000561 13.61987 10.18075 5.25716 -0.000030 0.002398 0.001435 13.69144 10.10924 7.03312 -0.000551 0.000699 0.001019 12.99474 13.41998 7.84591 0.013308 0.014457 0.001338 13.04931 13.13714 4.51696 0.039883 0.006100 -0.020967 6.63120 11.02698 9.50347 -0.001596 -0.006600 -0.004539 6.03906 10.64562 7.16767 0.000780 -0.005391 0.004315 4.74854 7.01960 10.30689 0.001611 0.006734 0.002762 5.82632 8.94162 11.41170 0.004235 0.004214 -0.005724 8.06092 6.70577 8.21885 -0.006401 0.004824 -0.002336 5.68903 6.07115 8.15062 0.001313 0.003961 -0.003737 7.51179 7.86651 5.72248 0.017246 0.008502 -0.012190 5.86482 7.60107 5.63190 0.006674 -0.001352 0.002144 3.70355 10.37188 10.43172 0.001513 0.019131 0.006529 3.02888 9.30069 9.32999 0.003431 0.000040 0.006547 17.14348 7.18798 3.96053 0.002453 0.001991 0.003939 18.78581 6.65492 4.35611 -0.005452 0.001220 0.003003 18.39537 5.29730 7.16184 0.001060 0.033486 0.008079 15.23177 8.05736 6.28507 0.002237 0.002864 -0.001809 15.76778 7.82664 7.96666 -0.000533 -0.001007 -0.002450 15.30067 6.41965 6.98846 -0.004891 -0.003003 -0.000868 15.14237 3.49428 3.95743 0.002836 -0.005473 0.000211 15.14156 5.04007 3.07653 -0.003359 -0.002388 0.000497 14.80862 5.01391 4.81852 0.001825 -0.003508 0.003431 17.78906 3.03082 5.75979 0.005504 0.015808 -0.003355 17.74286 3.95059 2.30134 0.013963 0.003902 0.025917 20.23473 9.04484 8.11970 0.004581 -0.000003 0.006838 20.52403 9.61227 5.75943 0.004577 -0.005298 0.003306 18.47720 13.03688 9.06910 0.017406 0.001376 0.008615 18.81181 10.73386 9.89575 0.020862 0.019870 0.003127 16.89845 12.30051 6.24473 -0.027224 0.001925 0.014757 18.90099 13.69076 6.39899 0.000755 0.009820 0.020134 18.22951 11.16066 4.03391 0.028722 0.026805 0.020358 19.67177 11.99985 4.12220 0.082797 -0.006727 -0.030707 21.52765 11.44758 9.78331 -0.019517 0.018600 0.003275 21.39634 12.97322 9.10849 -0.035399 -0.039942 0.034298 ----------------------------------------------------------------------------------- total drift: -0.002575 -0.032643 0.013446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5439920861 eV energy without entropy= -383.5957125033 energy(sigma->0) = -383.56123223 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.494 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 1.492 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.672 0.959 0.316 1.947 9 0.674 0.965 0.273 1.912 10 0.678 0.982 0.237 1.897 11 0.680 0.981 0.235 1.895 12 0.667 0.960 0.335 1.961 13 0.672 0.958 0.318 1.948 14 0.673 0.966 0.273 1.913 15 0.678 0.982 0.238 1.898 16 0.679 0.978 0.239 1.896 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.245 2.943 0.011 4.199 21 1.245 2.946 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.199 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.199 0.006 3.178 29 0.961 2.239 0.014 3.214 30 0.965 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 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 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.162 0.004 0.000 0.166 71 0.160 0.004 0.000 0.165 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508474. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 320.053 User time (sec): 315.502 System time (sec): 4.551 Elapsed time (sec): 320.476 Maximum memory used (kb): 2931976. Average memory used (kb): N/A Minor page faults: 248823 Major page faults: 0 Voluntary context switches: 4867