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 2024.09.26 23:06:41 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 H 15Jun2001 : energy of atom 4 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 0.190 0.506 0.566- 5 1.99 6 2.22 2 0.854 0.428 0.523- 9 1.81 8 1.99 3 0.881 0.016 0.421- 4 0.065 0.813 0.697- 5 0.070 0.507 0.493- 13 1.52 14 1.67 1 1.99 8 2.26 6 0.275 0.356 0.555- 18 1.41 1 2.22 7 0.944 0.256 0.373- 29 1.23 8 0.942 0.534 0.587- 22 1.57 14 1.64 24 1.64 23 1.65 2 1.99 5 2.26 9 0.784 0.390 0.639- 26 1.38 2 1.81 10 0.913 0.510 0.286- 11 0.963 0.799 0.856- 12 0.263 0.636 0.526- 13 0.093 0.630 0.485- 5 1.52 14 0.025 0.447 0.605- 23 0.76 8 1.64 5 1.67 15 0.071 0.439 0.353- 16 0.318 0.334 0.415- 17 0.183 0.257 0.534- 18 0.333 0.344 0.646- 6 1.41 19 0.019 0.819 0.338- 20 0.823 0.496 0.355- 21 0.097 0.259 0.266- 22 0.959 0.549 0.459- 8 1.57 23 0.994 0.433 0.654- 14 0.76 8 1.65 24 0.909 0.646 0.655- 8 1.64 25 0.690 0.462 0.680- 26 0.794 0.406 0.753- 9 1.38 27 0.716 0.267 0.652- 28 0.848 0.081 0.290- 29 0.946 0.184 0.446- 7 1.23 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.189583240 0.506079900 0.565953240 0.854418870 0.428076600 0.522528370 0.880759260 0.016201300 0.421217550 0.065439600 0.813283790 0.696542840 0.070425500 0.506543280 0.492514060 0.275380590 0.355913440 0.554583500 0.943501930 0.256439950 0.373171250 0.942398660 0.534448240 0.587149570 0.784300750 0.390422380 0.639091140 0.913492190 0.510312340 0.285575090 0.963488730 0.798826460 0.855902430 0.262676140 0.636085030 0.526263640 0.092611050 0.629811900 0.485264200 0.025004840 0.447287240 0.605336190 0.071395910 0.438682310 0.352538420 0.318420800 0.333584970 0.414768340 0.183487800 0.257428250 0.534407740 0.333182990 0.343613290 0.646052000 0.019149840 0.818728570 0.337824870 0.822790430 0.496079670 0.355207330 0.096566250 0.258615460 0.265949990 0.958829810 0.548732830 0.458694150 0.994348030 0.432779150 0.653894540 0.908922660 0.645822580 0.655110320 0.689632250 0.461741600 0.680282040 0.794317450 0.405749230 0.752777110 0.716042800 0.266794930 0.652478540 0.847861490 0.081039470 0.289506110 0.946005830 0.183758410 0.445834280 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 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= -0.514E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.18958324 0.50607990 0.56595324 0.85441887 0.42807660 0.52252837 0.88075926 0.01620130 0.42121755 0.06543960 0.81328379 0.69654284 0.07042550 0.50654328 0.49251406 0.27538059 0.35591344 0.55458350 0.94350193 0.25643995 0.37317125 0.94239866 0.53444824 0.58714957 0.78430075 0.39042238 0.63909114 0.91349219 0.51031234 0.28557509 0.96348873 0.79882646 0.85590243 0.26267614 0.63608503 0.52626364 0.09261105 0.62981190 0.48526420 0.02500484 0.44728724 0.60533619 0.07139591 0.43868231 0.35253842 0.31842080 0.33358497 0.41476834 0.18348780 0.25742825 0.53440774 0.33318299 0.34361329 0.64605200 0.01914984 0.81872857 0.33782487 0.82279043 0.49607967 0.35520733 0.09656625 0.25861546 0.26594999 0.95882981 0.54873283 0.45869415 0.99434803 0.43277915 0.65389454 0.90892266 0.64582258 0.65511032 0.68963225 0.46174160 0.68028204 0.79431745 0.40574923 0.75277711 0.71604280 0.26679493 0.65247854 0.84786149 0.08103947 0.28950611 0.94600583 0.18375841 0.44583428 position of ions in cartesian coordinates (Angst): 2.84374860 6.07295880 6.79143888 12.81628305 5.13691920 6.27034044 13.21138890 0.19441560 5.05461060 0.98159400 9.75940548 8.35851408 1.05638250 6.07851936 5.91016872 4.13070885 4.27096128 6.65500200 14.15252895 3.07727940 4.47805500 14.13597990 6.41337888 7.04579484 11.76451125 4.68506856 7.66909368 13.70238285 6.12374808 3.42690108 14.45233095 9.58591752 10.27082916 3.94014210 7.63302036 6.31516368 1.38916575 7.55774280 5.82317040 0.37507260 5.36744688 7.26403428 1.07093865 5.26418772 4.23046104 4.77631200 4.00301964 4.97722008 2.75231700 3.08913900 6.41289288 4.99774485 4.12335948 7.75262400 0.28724760 9.82474284 4.05389844 12.34185645 5.95295604 4.26248796 1.44849375 3.10338552 3.19139988 14.38244715 6.58479396 5.50432980 14.91522045 5.19334980 7.84673448 13.63383990 7.74987096 7.86132384 10.34448375 5.54089920 8.16338448 11.91476175 4.86899076 9.03332532 10.74064200 3.20153916 7.82974248 12.71792235 0.97247364 3.47407332 14.19008745 2.20510092 5.35001136 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2431 Maximum index for augmentation-charges 4342 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.3444469E+03 (-0.1504445E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2742.81543338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.76583667 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00447845 eigenvalues EBANDS = -272.10639452 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 344.44688259 eV energy without entropy = 344.45136103 energy(sigma->0) = 344.44837540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.3315993E+03 (-0.3191389E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2742.81543338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.76583667 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01114213 eigenvalues EBANDS = -603.69904822 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 12.84756519 eV energy without entropy = 12.85870733 energy(sigma->0) = 12.85127924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1026158E+03 (-0.9514044E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2742.81543338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.76583667 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.05525479 eigenvalues EBANDS = -706.38126885 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.76825851 eV energy without entropy = -89.82351330 energy(sigma->0) = -89.78667677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.1060046E+02 (-0.9636525E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2742.81543338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.76583667 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06095255 eigenvalues EBANDS = -716.98742773 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36871964 eV energy without entropy = -100.42967218 energy(sigma->0) = -100.38903715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3261698E+00 (-0.3238307E+00) number of electron 63.9999977 magnetization augmentation part 0.6955607 magnetization Broyden mixing: rms(total) = 0.22535E+01 rms(broyden)= 0.22520E+01 rms(prec ) = 0.28182E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2742.81543338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.76583667 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06248075 eigenvalues EBANDS = -717.31512576 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.69488947 eV energy without entropy = -100.75737022 energy(sigma->0) = -100.71571638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6871360E+01 (-0.5695120E+01) number of electron 63.9999980 magnetization augmentation part -1.2315075 magnetization Broyden mixing: rms(total) = 0.33751E+01 rms(broyden)= 0.33722E+01 rms(prec ) = 0.44015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3675 0.3675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2859.27558924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.52770350 PAW double counting = 2336.61524340 -2237.35043404 entropy T*S EENTRO = 0.02887760 eigenvalues EBANDS = -613.70001299 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -107.56624963 eV energy without entropy = -107.59512723 energy(sigma->0) = -107.57587550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) : 0.1428186E+02 (-0.1110907E+01) number of electron 63.9999975 magnetization augmentation part -0.1757025 magnetization Broyden mixing: rms(total) = 0.18338E+01 rms(broyden)= 0.18308E+01 rms(prec ) = 0.24044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3554 0.3554 0.3554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2808.20636722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.45642583 PAW double counting = 2453.03457808 -2353.35522851 entropy T*S EENTRO = 0.04794866 eigenvalues EBANDS = -648.84971317 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.28439419 eV energy without entropy = -93.33234285 energy(sigma->0) = -93.30037708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) : 0.1604569E+01 (-0.5434312E+00) number of electron 63.9999974 magnetization augmentation part 0.1534145 magnetization Broyden mixing: rms(total) = 0.15768E+01 rms(broyden)= 0.15735E+01 rms(prec ) = 0.22222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3897 0.6598 0.2547 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2810.06135264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.69213374 PAW double counting = 2565.36350139 -2465.70453142 entropy T*S EENTRO = -0.03565711 eigenvalues EBANDS = -645.52188121 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67982511 eV energy without entropy = -91.64416800 energy(sigma->0) = -91.66793941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.2369772E+01 (-0.1264200E+01) number of electron 63.9999982 magnetization augmentation part -0.0645910 magnetization Broyden mixing: rms(total) = 0.10274E+01 rms(broyden)= 0.10249E+01 rms(prec ) = 0.13948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5619 1.3395 0.3522 0.3522 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2811.42354800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.19844578 PAW double counting = 2713.35347572 -2613.71276744 entropy T*S EENTRO = -0.02278088 eigenvalues EBANDS = -642.29084009 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.31005276 eV energy without entropy = -89.28727188 energy(sigma->0) = -89.30245914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1586260E+01 (-0.2889992E+00) number of electron 63.9999974 magnetization augmentation part -0.1715761 magnetization Broyden mixing: rms(total) = 0.65865E+00 rms(broyden)= 0.65517E+00 rms(prec ) = 0.80501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6195 1.7600 0.5038 0.3247 0.3247 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2829.46325883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.27503404 PAW double counting = 3066.74166292 -2967.16857731 entropy T*S EENTRO = 0.00086661 eigenvalues EBANDS = -623.69748188 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.72379230 eV energy without entropy = -87.72465891 energy(sigma->0) = -87.72408117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4531556E+00 (-0.1512769E+00) number of electron 63.9999982 magnetization augmentation part -0.4702235 magnetization Broyden mixing: rms(total) = 0.12105E+01 rms(broyden)= 0.12086E+01 rms(prec ) = 0.17698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5745 1.7378 0.5573 0.3785 0.3785 0.1973 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2838.97417391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.92949610 PAW double counting = 3294.95101750 -3195.36596991 entropy T*S EENTRO = -0.05312390 eigenvalues EBANDS = -615.25215596 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.17694794 eV energy without entropy = -88.12382403 energy(sigma->0) = -88.15923997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.6569074E+00 (-0.2845233E+00) number of electron 63.9999981 magnetization augmentation part -0.0457722 magnetization Broyden mixing: rms(total) = 0.64926E+00 rms(broyden)= 0.64759E+00 rms(prec ) = 0.90191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5619 1.8432 0.5085 0.5085 0.3310 0.3310 0.2055 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2834.23421348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.75345060 PAW double counting = 3304.21979194 -3204.63120233 entropy T*S EENTRO = -0.05854183 eigenvalues EBANDS = -619.15728758 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.52004053 eV energy without entropy = -87.46149870 energy(sigma->0) = -87.50052659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1533250E+00 (-0.6732686E-01) number of electron 63.9999978 magnetization augmentation part -0.0428545 magnetization Broyden mixing: rms(total) = 0.30618E+00 rms(broyden)= 0.30463E+00 rms(prec ) = 0.45350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6064 2.0016 0.7076 0.7076 0.3942 0.3942 0.2012 0.2224 0.2224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2836.02660377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.81684525 PAW double counting = 3346.19258453 -3246.58721014 entropy T*S EENTRO = -0.10439272 eigenvalues EBANDS = -617.24590081 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.36671551 eV energy without entropy = -87.26232279 energy(sigma->0) = -87.33191794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.6480458E-01 (-0.3055708E-01) number of electron 63.9999979 magnetization augmentation part -0.1378048 magnetization Broyden mixing: rms(total) = 0.42594E+00 rms(broyden)= 0.42509E+00 rms(prec ) = 0.60045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6232 1.9542 1.1431 0.5454 0.5454 0.3768 0.3768 0.2103 0.2283 0.2283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2841.77413209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.11774967 PAW double counting = 3406.55200574 -3306.95757872 entropy T*S EENTRO = -0.04376487 eigenvalues EBANDS = -611.78415281 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.30191093 eV energy without entropy = -87.25814606 energy(sigma->0) = -87.28732264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.7819588E-01 (-0.9467979E-02) number of electron 63.9999979 magnetization augmentation part -0.1228965 magnetization Broyden mixing: rms(total) = 0.24699E+00 rms(broyden)= 0.24517E+00 rms(prec ) = 0.35979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6678 1.8464 1.8464 0.5311 0.5311 0.4769 0.4769 0.2767 0.2190 0.2368 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2843.03936260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.13272911 PAW double counting = 3402.02592997 -3302.43376789 entropy T*S EENTRO = -0.07275732 eigenvalues EBANDS = -610.42444846 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.22371505 eV energy without entropy = -87.15095773 energy(sigma->0) = -87.19946261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.4121676E-02 (-0.1029953E-01) number of electron 63.9999979 magnetization augmentation part -0.0995847 magnetization Broyden mixing: rms(total) = 0.18475E+00 rms(broyden)= 0.18443E+00 rms(prec ) = 0.26374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 2.0328 2.0328 0.6580 0.5324 0.5324 0.4019 0.4019 0.2354 0.2354 0.2311 0.2311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2843.86021160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.13812746 PAW double counting = 3399.80108403 -3300.18956406 entropy T*S EENTRO = -0.05244097 eigenvalues EBANDS = -609.64455038 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21959338 eV energy without entropy = -87.16715241 energy(sigma->0) = -87.20211305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.1443305E-01 (-0.6147808E-02) number of electron 63.9999979 magnetization augmentation part -0.1815020 magnetization Broyden mixing: rms(total) = 0.19470E+00 rms(broyden)= 0.19410E+00 rms(prec ) = 0.26722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6863 2.0786 2.0786 0.7899 0.5944 0.5944 0.4150 0.4150 0.2926 0.2926 0.2340 0.2340 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2845.85587856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.19748062 PAW double counting = 3400.39909006 -3300.78862379 entropy T*S EENTRO = -0.06179981 eigenvalues EBANDS = -607.68339099 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.20516033 eV energy without entropy = -87.14336052 energy(sigma->0) = -87.18456039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.1132302E-01 (-0.1379266E-02) number of electron 63.9999979 magnetization augmentation part -0.1634381 magnetization Broyden mixing: rms(total) = 0.46025E-01 rms(broyden)= 0.45619E-01 rms(prec ) = 0.65801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 2.2753 2.1367 0.8562 0.8562 0.5277 0.5277 0.4258 0.4258 0.3268 0.3268 0.2338 0.2338 0.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2846.24223058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.20462897 PAW double counting = 3398.81614974 -3299.19920961 entropy T*S EENTRO = -0.07318900 eigenvalues EBANDS = -607.28794897 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.19383731 eV energy without entropy = -87.12064831 energy(sigma->0) = -87.16944098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.8909630E-02 (-0.6092602E-03) number of electron 63.9999979 magnetization augmentation part -0.1754102 magnetization Broyden mixing: rms(total) = 0.72970E-01 rms(broyden)= 0.72935E-01 rms(prec ) = 0.10179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7404 2.1821 2.1821 1.3690 0.7385 0.5676 0.5676 0.6207 0.4168 0.4168 0.3097 0.3097 0.2338 0.2338 0.2170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2847.29654176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.21594949 PAW double counting = 3392.28996953 -3292.66638574 entropy T*S EENTRO = -0.07548018 eigenvalues EBANDS = -606.25822041 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.20274694 eV energy without entropy = -87.12726676 energy(sigma->0) = -87.17758688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2736960E-02 (-0.7103702E-03) number of electron 63.9999979 magnetization augmentation part -0.1519302 magnetization Broyden mixing: rms(total) = 0.68781E-01 rms(broyden)= 0.68412E-01 rms(prec ) = 0.94748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8046 2.4269 2.4269 1.7276 0.8879 0.8879 0.5386 0.5386 0.5181 0.4124 0.4124 0.2169 0.2338 0.2338 0.3038 0.3038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2847.51245620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.20985711 PAW double counting = 3388.23016476 -3288.60095273 entropy T*S EENTRO = -0.07405016 eigenvalues EBANDS = -606.04600883 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.20548390 eV energy without entropy = -87.13143375 energy(sigma->0) = -87.18080052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.3740641E-02 (-0.3065054E-03) number of electron 63.9999979 magnetization augmentation part -0.1558795 magnetization Broyden mixing: rms(total) = 0.24368E-01 rms(broyden)= 0.24284E-01 rms(prec ) = 0.32811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8347 2.8240 2.4231 1.7041 0.9354 0.9354 0.7004 0.6187 0.5448 0.5448 0.4152 0.4152 0.2169 0.2338 0.2338 0.3049 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2848.33715553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.22589815 PAW double counting = 3384.84237148 -3285.21040553 entropy T*S EENTRO = -0.07168905 eigenvalues EBANDS = -605.24620621 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.20922454 eV energy without entropy = -87.13753549 energy(sigma->0) = -87.18532819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2779715E-02 (-0.1396491E-03) number of electron 63.9999979 magnetization augmentation part -0.1630551 magnetization Broyden mixing: rms(total) = 0.81946E-02 rms(broyden)= 0.80717E-02 rms(prec ) = 0.12802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 3.3587 2.6435 1.6352 1.6352 0.8582 0.8582 0.7449 0.5434 0.5434 0.5834 0.4155 0.4155 0.2169 0.2338 0.2338 0.3049 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2848.87762261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.23625083 PAW double counting = 3384.42725159 -3284.79663583 entropy T*S EENTRO = -0.07218376 eigenvalues EBANDS = -604.71702662 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21200426 eV energy without entropy = -87.13982050 energy(sigma->0) = -87.18794300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.3016095E-02 (-0.7009254E-04) number of electron 63.9999979 magnetization augmentation part -0.1624026 magnetization Broyden mixing: rms(total) = 0.30823E-02 rms(broyden)= 0.30760E-02 rms(prec ) = 0.51598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 4.1552 2.6497 1.9670 1.3704 1.0873 1.0873 0.7654 0.7654 0.5444 0.5444 0.5698 0.4155 0.4155 0.2169 0.2338 0.2338 0.3049 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.33571146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24211061 PAW double counting = 3384.22745147 -3284.59656177 entropy T*S EENTRO = -0.07143399 eigenvalues EBANDS = -604.26883735 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21502035 eV energy without entropy = -87.14358636 energy(sigma->0) = -87.19120902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1274175E-02 (-0.2276708E-04) number of electron 63.9999979 magnetization augmentation part -0.1617776 magnetization Broyden mixing: rms(total) = 0.31802E-02 rms(broyden)= 0.31747E-02 rms(prec ) = 0.49420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0487 4.8552 2.5837 2.3777 1.6993 1.1148 1.1148 0.8266 0.7838 0.7838 0.5446 0.5446 0.5714 0.4156 0.4156 0.2169 0.2338 0.2338 0.3049 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.53887263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24381828 PAW double counting = 3385.04691731 -3285.41567011 entropy T*S EENTRO = -0.07194014 eigenvalues EBANDS = -604.06850938 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21629453 eV energy without entropy = -87.14435439 energy(sigma->0) = -87.19231448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.9235992E-03 (-0.1454798E-04) number of electron 63.9999979 magnetization augmentation part -0.1626083 magnetization Broyden mixing: rms(total) = 0.22729E-02 rms(broyden)= 0.22686E-02 rms(prec ) = 0.36901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 5.4934 2.7831 2.4662 1.6010 1.6010 0.9275 0.9275 0.8845 0.7379 0.7379 0.5445 0.5445 0.5720 0.4155 0.4155 0.2169 0.2338 0.2338 0.3049 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.68146492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24410277 PAW double counting = 3385.75761804 -3286.12619890 entropy T*S EENTRO = -0.07197269 eigenvalues EBANDS = -603.92726456 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21721813 eV energy without entropy = -87.14524544 energy(sigma->0) = -87.19322723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.3907378E-03 (-0.8367587E-05) number of electron 63.9999979 magnetization augmentation part -0.1622191 magnetization Broyden mixing: rms(total) = 0.23907E-02 rms(broyden)= 0.23849E-02 rms(prec ) = 0.35626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 6.0392 3.0043 2.4974 2.1824 1.6020 1.1367 1.1367 0.8216 0.8216 0.5444 0.5444 0.7004 0.6669 0.5763 0.4155 0.4155 0.2169 0.2338 0.2338 0.3049 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.72773429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24398966 PAW double counting = 3385.96197692 -3286.33046928 entropy T*S EENTRO = -0.07206320 eigenvalues EBANDS = -603.88127083 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21760886 eV energy without entropy = -87.14554566 energy(sigma->0) = -87.19358780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) :-0.3265696E-03 (-0.5907199E-05) number of electron 63.9999979 magnetization augmentation part -0.1621264 magnetization Broyden mixing: rms(total) = 0.23047E-02 rms(broyden)= 0.22999E-02 rms(prec ) = 0.32443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 6.6926 3.3786 2.5574 2.2213 1.4876 1.2496 1.0565 1.0565 0.8443 0.8443 0.7990 0.5444 0.5444 0.4155 0.4155 0.2169 0.2338 0.2338 0.3049 0.3049 0.5750 0.5750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.77049346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24348419 PAW double counting = 3385.67852814 -3286.04673520 entropy T*S EENTRO = -0.07182208 eigenvalues EBANDS = -603.83885918 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21793543 eV energy without entropy = -87.14611336 energy(sigma->0) = -87.19399474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1279859E-03 (-0.9594435E-06) number of electron 63.9999979 magnetization augmentation part -0.1624105 magnetization Broyden mixing: rms(total) = 0.45004E-03 rms(broyden)= 0.44171E-03 rms(prec ) = 0.75572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 7.0732 3.9554 2.6435 2.4358 1.7194 1.7194 1.0936 1.0936 0.9510 0.8280 0.8280 0.7594 0.5444 0.5444 0.4155 0.4155 0.2169 0.2338 0.2338 0.3049 0.3049 0.5822 0.5822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.79097047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24353336 PAW double counting = 3385.70321257 -3286.07152072 entropy T*S EENTRO = -0.07191285 eigenvalues EBANDS = -603.81836746 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21806342 eV energy without entropy = -87.14615057 energy(sigma->0) = -87.19409247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1061057E-03 (-0.1106623E-05) number of electron 63.9999979 magnetization augmentation part -0.1623464 magnetization Broyden mixing: rms(total) = 0.21582E-03 rms(broyden)= 0.21483E-03 rms(prec ) = 0.32243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 7.4478 4.4311 2.8499 2.3621 2.0472 1.4014 1.4014 1.0489 1.0237 1.0237 0.8192 0.8192 0.7375 0.5444 0.5444 0.4155 0.4155 0.2169 0.2338 0.2338 0.3049 0.3049 0.5848 0.5848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.80320488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24351949 PAW double counting = 3385.63265191 -3286.00101988 entropy T*S EENTRO = -0.07193256 eigenvalues EBANDS = -603.80614576 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21816953 eV energy without entropy = -87.14623697 energy(sigma->0) = -87.19419201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 304 total energy-change (2. order) :-0.3508770E-04 (-0.2285425E-06) number of electron 63.9999979 magnetization augmentation part -0.1622250 magnetization Broyden mixing: rms(total) = 0.31642E-03 rms(broyden)= 0.31581E-03 rms(prec ) = 0.48833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 7.7095 4.8300 2.9336 2.4833 2.1301 1.7335 1.7335 1.0703 1.0703 1.0008 0.8293 0.8293 0.8029 0.7787 0.5444 0.5444 0.4155 0.4155 0.2169 0.2338 0.2338 0.3049 0.3049 0.5838 0.5838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.80557222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24340118 PAW double counting = 3385.62918957 -3285.99753775 entropy T*S EENTRO = -0.07189672 eigenvalues EBANDS = -603.80375082 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21820461 eV energy without entropy = -87.14630789 energy(sigma->0) = -87.19423904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1639483E-04 (-0.2212783E-06) number of electron 63.9999979 magnetization augmentation part -0.1623628 magnetization Broyden mixing: rms(total) = 0.19157E-03 rms(broyden)= 0.19044E-03 rms(prec ) = 0.30087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 7.9668 5.2707 3.2116 2.7117 2.1530 1.6723 1.6723 1.1109 1.1109 1.0108 1.0108 0.8285 0.8285 0.5444 0.5444 0.4155 0.4155 0.3049 0.3049 0.2338 0.2338 0.2169 0.7386 0.7386 0.5838 0.5838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.80928741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24338829 PAW double counting = 3385.61716012 -3285.98549936 entropy T*S EENTRO = -0.07190768 eigenvalues EBANDS = -603.80003712 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21822101 eV energy without entropy = -87.14631333 energy(sigma->0) = -87.19425178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.4932774E-05 (-0.7730621E-07) number of electron 63.9999979 magnetization augmentation part -0.1623628 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1108.94197071 -Hartree energ DENC = -2849.80894450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24332938 PAW double counting = 3385.60742083 -3285.97577132 entropy T*S EENTRO = -0.07190275 eigenvalues EBANDS = -603.80031974 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.21822594 eV energy without entropy = -87.14632320 energy(sigma->0) = -87.19425836 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.1051 2 -72.5042 3 -73.9336 4 -96.0770 5 -93.8865 6 -94.2959 7 -94.7849 8 -95.5766 9 -92.8678 10 -79.1688 11 -39.9505 12 -41.0725 13 -40.5720 14 -46.1233 15 -40.6747 16 -40.0036 17 -39.9243 18 -42.0038 19 -40.5874 20 -41.0636 21 -39.9782 22 -42.5111 23 -44.7580 24 -42.3694 25 -38.7400 26 -40.4115 27 -39.0371 28 -40.9507 29 -43.3481 E-fermi : -4.7384 XC(G=0): -2.3007 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.1893 2.00000 2 -18.8448 2.00000 3 -17.8003 2.00000 4 -16.9836 2.00000 5 -16.5006 2.00000 6 -13.2042 2.00000 7 -12.9212 2.00000 8 -12.4900 2.00000 9 -11.7196 2.00000 10 -11.5009 2.00000 11 -11.3568 2.00000 12 -9.6760 2.00000 13 -8.7184 2.00000 14 -8.2805 2.00000 15 -8.0791 2.00000 16 -7.8342 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-.328E+01 -.448E-05 -.212E-03 0.902E-04 ----------------------------------------------------------------------------------------------- 0.185E+02 -.716E+01 0.168E+02 0.462E-13 -.497E-13 -.746E-13 -.185E+02 0.717E+01 -.168E+02 0.562E-03 0.197E-02 0.331E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.84375 6.07296 6.79144 1.677462 -0.817933 -0.805749 12.81628 5.13692 6.27034 1.010078 1.282548 2.673521 13.21139 0.19442 5.05461 -0.278077 1.730029 -2.944334 0.98159 9.75941 8.35851 -1.496591 -0.393644 1.501845 1.05638 6.07852 5.91017 6.024062 0.994168 -4.447316 4.13071 4.27096 6.65500 -4.635456 0.596237 -4.824068 14.15253 3.07728 4.47805 0.295408 6.453998 -7.111008 14.13598 6.41338 7.04579 -5.420332 -1.790517 -0.899478 11.76451 4.68507 7.66909 -4.047005 -1.142718 -1.437084 13.70238 6.12375 3.42690 -3.401469 -0.625251 3.056733 14.45233 9.58592 10.27083 1.420320 0.124094 -1.859806 3.94014 7.63302 6.31516 -1.629563 -2.410334 0.541097 1.38917 7.55774 5.82317 -0.519224 0.153684 -0.308966 0.37507 5.36745 7.26403 2.556163 0.166781 -1.591696 1.07094 5.26419 4.23046 -0.412849 0.806264 2.221109 4.77631 4.00302 4.97722 -0.604921 0.637732 2.710817 2.75232 3.08914 6.41289 2.043119 1.580103 0.829058 4.99774 4.12336 7.75262 1.004737 -0.168141 1.266565 0.28725 9.82474 4.05390 -0.322787 0.328196 0.308304 12.34186 5.95296 4.26249 3.959347 0.257333 -1.781845 1.44849 3.10339 3.19140 -1.400347 0.013285 0.871782 14.38245 6.58479 5.50433 -0.194421 0.288326 -1.160117 14.91522 5.19335 7.84673 -3.217122 -0.987163 4.343896 13.63384 7.74987 7.86132 1.198572 -1.159647 -0.481363 10.34448 5.54090 8.16338 1.209929 -0.320015 -1.545987 11.91476 4.86899 9.03333 1.886969 0.102865 2.361476 10.74064 3.20154 7.82974 1.833800 1.713402 -0.825118 12.71792 0.97247 3.47407 1.158377 -1.037489 2.894465 14.19009 2.20510 5.35001 0.301819 -6.376191 6.443266 ----------------------------------------------------------------------------------- total drift: -0.008969 0.006738 0.023242 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -87.2182259406 eV energy without entropy= -87.1463231950 energy(sigma->0) = -87.19425836 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.065 1.756 0.003 2.824 2 1.048 1.875 0.006 2.928 3 1.134 1.576 0.001 2.710 4 0.950 0.444 0.003 1.397 5 0.722 0.883 0.128 1.734 6 0.705 0.789 0.070 1.564 7 0.904 0.649 0.062 1.614 8 0.700 0.822 0.170 1.693 9 0.679 0.914 0.131 1.724 10 1.319 2.544 0.001 3.864 11 0.103 0.000 0.000 0.103 12 0.093 0.000 0.000 0.093 13 0.142 0.001 0.000 0.143 14 0.158 0.004 0.000 0.162 15 0.109 0.000 0.000 0.109 16 0.119 0.000 0.000 0.119 17 0.120 0.000 0.000 0.121 18 0.155 0.001 0.000 0.156 19 0.096 0.000 0.000 0.096 20 0.085 0.000 0.000 0.085 21 0.101 0.000 0.000 0.101 22 0.133 0.001 0.000 0.134 23 0.164 0.002 0.000 0.166 24 0.123 0.001 0.000 0.124 25 0.129 0.000 0.000 0.129 26 0.160 0.001 0.000 0.161 27 0.121 0.000 0.000 0.122 28 0.096 0.000 0.000 0.096 29 0.183 0.001 0.000 0.185 -------------------------------------------------- tot 11.62 12.26 0.57 24.46 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 29.019 User time (sec): 27.445 System time (sec): 1.575 Elapsed time (sec): 29.139 Maximum memory used (kb): 1210252. Average memory used (kb): N/A Minor page faults: 187515 Major page faults: 0 Voluntary context switches: 401