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 20:46:44 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 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 0.470 0.227 0.486- 6 1.61 5 1.64 2 0.562 0.460 0.384- 8 1.65 6 1.68 3 0.331 0.360 0.671- 5 1.65 7 1.67 4 0.336 0.619 0.566- 7 1.74 5 0.332 0.227 0.574- 9 1.47 10 1.47 1 1.64 3 1.65 6 0.604 0.307 0.441- 11 1.48 12 1.48 1 1.61 2 1.68 7 0.281 0.517 0.696- 14 1.50 13 1.51 3 1.67 4 1.74 8 0.511 0.610 0.426- 17 1.45 16 1.60 2 1.65 9 0.333 0.114 0.667- 5 1.47 10 0.216 0.230 0.483- 5 1.47 11 0.665 0.235 0.327- 6 1.48 12 0.697 0.324 0.555- 6 1.48 13 0.130 0.513 0.699- 7 1.51 14 0.344 0.555 0.826- 7 1.50 15 0.345 0.811 0.394- 16 0.540 0.691 0.291- 8 1.60 17 0.591 0.677 0.527- 8 1.45 18 0.322 0.794 0.518- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470222050 0.227439330 0.485549900 0.562249930 0.459505080 0.383817800 0.331152540 0.360449740 0.670502280 0.336144840 0.619141690 0.566017690 0.332028720 0.227014090 0.573865210 0.603535290 0.306638390 0.440837810 0.280838880 0.517451010 0.696277950 0.510580200 0.610430270 0.426375570 0.332744920 0.113502460 0.666566720 0.216202320 0.229607560 0.482764980 0.665489380 0.235350890 0.327045600 0.696572750 0.324081310 0.555161250 0.130335040 0.513296500 0.699107500 0.344363310 0.555363350 0.826425000 0.344559140 0.811010040 0.394412310 0.539746560 0.690797520 0.291139530 0.591092330 0.676978000 0.526730080 0.322227930 0.794460740 0.518460820 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47022205 0.22743933 0.48554990 0.56224993 0.45950508 0.38381780 0.33115254 0.36044974 0.67050228 0.33614484 0.61914169 0.56601769 0.33202872 0.22701409 0.57386521 0.60353529 0.30663839 0.44083781 0.28083888 0.51745101 0.69627795 0.51058020 0.61043027 0.42637557 0.33274492 0.11350246 0.66656672 0.21620232 0.22960756 0.48276498 0.66548938 0.23535089 0.32704560 0.69657275 0.32408131 0.55516125 0.13033504 0.51329650 0.69910750 0.34436331 0.55536335 0.82642500 0.34455914 0.81101004 0.39441231 0.53974656 0.69079752 0.29113953 0.59109233 0.67697800 0.52673008 0.32222793 0.79446074 0.51846082 position of ions in cartesian coordinates (Angst): 4.70222050 2.27439330 4.85549900 5.62249930 4.59505080 3.83817800 3.31152540 3.60449740 6.70502280 3.36144840 6.19141690 5.66017690 3.32028720 2.27014090 5.73865210 6.03535290 3.06638390 4.40837810 2.80838880 5.17451010 6.96277950 5.10580200 6.10430270 4.26375570 3.32744920 1.13502460 6.66566720 2.16202320 2.29607560 4.82764980 6.65489380 2.35350890 3.27045600 6.96572750 3.24081310 5.55161250 1.30335040 5.13296500 6.99107500 3.44363310 5.55363350 8.26425000 3.44559140 8.11010040 3.94412310 5.39746560 6.90797520 2.91139530 5.91092330 6.76978000 5.26730080 3.22227930 7.94460740 5.18460820 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3604648E+03 (-0.1417087E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2736.58125883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.84066346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01638937 eigenvalues EBANDS = -256.47844888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 360.46480315 eV energy without entropy = 360.48119253 energy(sigma->0) = 360.47026628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3547251E+03 (-0.3417754E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2736.58125883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.84066346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00190691 eigenvalues EBANDS = -611.22179685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.73975146 eV energy without entropy = 5.73784455 energy(sigma->0) = 5.73911583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9721468E+02 (-0.9663242E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2736.58125883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.84066346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01344323 eigenvalues EBANDS = -708.44801241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.47492778 eV energy without entropy = -91.48837100 energy(sigma->0) = -91.47940885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4783365E+01 (-0.4760857E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2736.58125883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.84066346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01162974 eigenvalues EBANDS = -713.22956415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.25829301 eV energy without entropy = -96.26992274 energy(sigma->0) = -96.26216959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1067698E+00 (-0.1067017E+00) number of electron 50.0000049 magnetization augmentation part 2.6434694 magnetization Broyden mixing: rms(total) = 0.21504E+01 rms(broyden)= 0.21495E+01 rms(prec ) = 0.26805E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2736.58125883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.84066346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01162676 eigenvalues EBANDS = -713.33633102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.36506285 eV energy without entropy = -96.37668961 energy(sigma->0) = -96.36893844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8415446E+01 (-0.3257303E+01) number of electron 50.0000041 magnetization augmentation part 1.9997726 magnetization Broyden mixing: rms(total) = 0.11308E+01 rms(broyden)= 0.11303E+01 rms(prec ) = 0.12621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 1.0634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2837.37227311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.37952389 PAW double counting = 2972.91872199 -2911.17235069 entropy T*S EENTRO = 0.02336326 eigenvalues EBANDS = -609.33717248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.94961716 eV energy without entropy = -87.97298042 energy(sigma->0) = -87.95740491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7083131E+00 (-0.1933627E+00) number of electron 50.0000038 magnetization augmentation part 1.9631915 magnetization Broyden mixing: rms(total) = 0.49415E+00 rms(broyden)= 0.49407E+00 rms(prec ) = 0.60484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 1.0114 1.4444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2852.72026561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.73659619 PAW double counting = 4252.85329398 -4191.06337098 entropy T*S EENTRO = 0.02190362 eigenvalues EBANDS = -594.68003125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.24130407 eV energy without entropy = -87.26320769 energy(sigma->0) = -87.24860528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3899490E+00 (-0.6402533E-01) number of electron 50.0000040 magnetization augmentation part 1.9700857 magnetization Broyden mixing: rms(total) = 0.17534E+00 rms(broyden)= 0.17531E+00 rms(prec ) = 0.23634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 2.0846 1.0630 1.0630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2869.47507323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.03053873 PAW double counting = 4970.12638595 -4908.33282973 entropy T*S EENTRO = 0.02451868 eigenvalues EBANDS = -578.83546540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.85135502 eV energy without entropy = -86.87587370 energy(sigma->0) = -86.85952791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.7932575E-01 (-0.1545839E-01) number of electron 50.0000042 magnetization augmentation part 1.9699768 magnetization Broyden mixing: rms(total) = 0.64500E-01 rms(broyden)= 0.64354E-01 rms(prec ) = 0.10676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 2.1717 1.0378 1.0378 1.3320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2883.81278814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.91142429 PAW double counting = 5206.36754268 -5144.60634939 entropy T*S EENTRO = 0.02415949 eigenvalues EBANDS = -565.26658819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77202927 eV energy without entropy = -86.79618876 energy(sigma->0) = -86.78008243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8370680E-02 (-0.4672841E-02) number of electron 50.0000039 magnetization augmentation part 1.9724767 magnetization Broyden mixing: rms(total) = 0.54790E-01 rms(broyden)= 0.54505E-01 rms(prec ) = 0.89414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 2.3221 1.4442 1.0054 1.0054 0.6117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2889.59620557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.15725456 PAW double counting = 5222.99244267 -5161.23986209 entropy T*S EENTRO = 0.02610153 eigenvalues EBANDS = -559.71395967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.76365859 eV energy without entropy = -86.78976012 energy(sigma->0) = -86.77235910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.5778062E-02 (-0.1268382E-02) number of electron 50.0000040 magnetization augmentation part 1.9646834 magnetization Broyden mixing: rms(total) = 0.28737E-01 rms(broyden)= 0.28703E-01 rms(prec ) = 0.55352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.3155 2.3155 1.0431 1.0431 0.7947 0.7947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2892.16344310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25622606 PAW double counting = 5230.91491189 -5169.16429163 entropy T*S EENTRO = 0.02442577 eigenvalues EBANDS = -557.23627951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.75788053 eV energy without entropy = -86.78230630 energy(sigma->0) = -86.76602245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.3203462E-02 (-0.1546184E-02) number of electron 50.0000041 magnetization augmentation part 1.9687068 magnetization Broyden mixing: rms(total) = 0.20175E-01 rms(broyden)= 0.20060E-01 rms(prec ) = 0.35775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 2.4940 2.4940 1.0836 1.0836 0.9359 0.7343 0.7343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2895.36817577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.30200876 PAW double counting = 5181.37302123 -5119.59536704 entropy T*S EENTRO = 0.02388012 eigenvalues EBANDS = -554.10702126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.76108399 eV energy without entropy = -86.78496411 energy(sigma->0) = -86.76904403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.2364418E-02 (-0.2368419E-03) number of electron 50.0000040 magnetization augmentation part 1.9689916 magnetization Broyden mixing: rms(total) = 0.12654E-01 rms(broyden)= 0.12647E-01 rms(prec ) = 0.22957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 2.7467 2.3748 1.4583 1.1499 1.0269 1.0269 0.7731 0.7731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2897.11163920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.34128787 PAW double counting = 5176.72360299 -5114.94263209 entropy T*S EENTRO = 0.02407417 eigenvalues EBANDS = -552.40871212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.76344841 eV energy without entropy = -86.78752257 energy(sigma->0) = -86.77147313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.3916716E-02 (-0.4056053E-03) number of electron 50.0000040 magnetization augmentation part 1.9662169 magnetization Broyden mixing: rms(total) = 0.86812E-02 rms(broyden)= 0.86688E-02 rms(prec ) = 0.14940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 3.4177 2.6608 1.8009 1.0174 1.0174 0.8741 0.8741 0.8367 0.8367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2899.03018578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.38611840 PAW double counting = 5187.28148645 -5125.49977809 entropy T*S EENTRO = 0.02413928 eigenvalues EBANDS = -550.53971535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.76736512 eV energy without entropy = -86.79150441 energy(sigma->0) = -86.77541155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1846800E-02 (-0.6233144E-04) number of electron 50.0000040 magnetization augmentation part 1.9665670 magnetization Broyden mixing: rms(total) = 0.46946E-02 rms(broyden)= 0.46920E-02 rms(prec ) = 0.83132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 4.2777 2.5440 2.1707 1.0034 1.0034 1.1002 1.1002 0.9210 0.7937 0.7937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2899.53031187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37643013 PAW double counting = 5179.41549794 -5117.62946101 entropy T*S EENTRO = 0.02409025 eigenvalues EBANDS = -550.03602735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.76921192 eV energy without entropy = -86.79330218 energy(sigma->0) = -86.77724201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2151711E-02 (-0.7119950E-04) number of electron 50.0000040 magnetization augmentation part 1.9672928 magnetization Broyden mixing: rms(total) = 0.30238E-02 rms(broyden)= 0.30193E-02 rms(prec ) = 0.51180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6833 5.5135 2.6805 2.2651 1.5647 0.9703 0.9703 1.0080 1.0080 0.9436 0.7964 0.7964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2900.00573628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.38410831 PAW double counting = 5182.83401488 -5121.04887103 entropy T*S EENTRO = 0.02410059 eigenvalues EBANDS = -549.56955008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77136363 eV energy without entropy = -86.79546422 energy(sigma->0) = -86.77939716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1321394E-02 (-0.1117036E-04) number of electron 50.0000040 magnetization augmentation part 1.9671413 magnetization Broyden mixing: rms(total) = 0.20278E-02 rms(broyden)= 0.20266E-02 rms(prec ) = 0.31858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6848 5.8787 2.4914 2.4914 1.7662 1.0454 1.0454 1.0313 1.0313 0.9236 0.9236 0.7946 0.7946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2900.07160711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37930214 PAW double counting = 5182.70241448 -5120.91845264 entropy T*S EENTRO = 0.02410416 eigenvalues EBANDS = -549.49901604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77268503 eV energy without entropy = -86.79678919 energy(sigma->0) = -86.78071975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.7278855E-03 (-0.1382113E-04) number of electron 50.0000040 magnetization augmentation part 1.9670711 magnetization Broyden mixing: rms(total) = 0.14144E-02 rms(broyden)= 0.14111E-02 rms(prec ) = 0.22145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7571 6.6705 2.9534 2.4661 1.7978 1.1738 1.1738 0.7985 0.7985 0.9581 1.0127 1.0127 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2900.12706744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37890429 PAW double counting = 5183.05972153 -5121.27564233 entropy T*S EENTRO = 0.02408370 eigenvalues EBANDS = -549.44398263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77341291 eV energy without entropy = -86.79749661 energy(sigma->0) = -86.78144081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.4313331E-03 (-0.4425807E-05) number of electron 50.0000040 magnetization augmentation part 1.9670178 magnetization Broyden mixing: rms(total) = 0.10840E-02 rms(broyden)= 0.10836E-02 rms(prec ) = 0.15062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7592 7.0310 3.1267 2.4953 2.1678 1.0164 1.0164 1.2149 0.9723 0.9723 1.0704 1.0704 0.7995 0.7995 0.8756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2900.11196912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37748947 PAW double counting = 5184.02312366 -5122.23923860 entropy T*S EENTRO = 0.02409622 eigenvalues EBANDS = -549.45791586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77384425 eV energy without entropy = -86.79794046 energy(sigma->0) = -86.78187632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1427159E-03 (-0.1453296E-05) number of electron 50.0000040 magnetization augmentation part 1.9670433 magnetization Broyden mixing: rms(total) = 0.63092E-03 rms(broyden)= 0.63076E-03 rms(prec ) = 0.89902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8266 7.2764 3.7815 2.5752 2.0898 1.8076 1.0301 1.0301 1.1291 1.1291 1.0491 1.0491 0.9290 0.9290 0.7972 0.7972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2900.10702143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37667380 PAW double counting = 5183.47013920 -5121.68601312 entropy T*S EENTRO = 0.02409516 eigenvalues EBANDS = -549.46243054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77398696 eV energy without entropy = -86.79808212 energy(sigma->0) = -86.78201868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 487 total energy-change (2. order) :-0.1199019E-03 (-0.2465447E-05) number of electron 50.0000040 magnetization augmentation part 1.9671083 magnetization Broyden mixing: rms(total) = 0.39094E-03 rms(broyden)= 0.39017E-03 rms(prec ) = 0.52924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7915 7.3673 4.0201 2.4104 2.4104 1.8650 1.0327 1.0327 1.1107 1.1107 1.0252 1.0252 0.7967 0.7967 0.9535 0.8838 0.8230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2900.08691386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37588946 PAW double counting = 5183.15525383 -5121.37091796 entropy T*S EENTRO = 0.02409651 eigenvalues EBANDS = -549.48208481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77410687 eV energy without entropy = -86.79820337 energy(sigma->0) = -86.78213903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2257593E-04 (-0.2475187E-06) number of electron 50.0000040 magnetization augmentation part 1.9671083 magnetization Broyden mixing: rms(total) = 0.30074E-03 rms(broyden)= 0.30070E-03 rms(prec ) = 0.40443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8410 7.4828 4.4339 2.7202 2.5240 1.9333 1.1116 1.1116 1.1286 1.1286 1.0448 1.0448 1.1114 1.1114 0.7977 0.7977 0.9608 0.8543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2900.08443721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37583818 PAW double counting = 5183.12699183 -5121.34265855 entropy T*S EENTRO = 0.02409607 eigenvalues EBANDS = -549.48452974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77412944 eV energy without entropy = -86.79822551 energy(sigma->0) = -86.78216147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.2444736E-04 (-0.5330465E-06) number of electron 50.0000040 magnetization augmentation part 1.9670609 magnetization Broyden mixing: rms(total) = 0.17972E-03 rms(broyden)= 0.17943E-03 rms(prec ) = 0.23678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8488 7.8144 4.8498 2.8373 2.5645 1.9824 1.6638 1.0774 1.0774 1.0300 1.0300 0.7979 0.7979 0.9977 0.9977 0.9088 0.9088 0.9708 0.9708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2900.08912337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37616567 PAW double counting = 5183.23890382 -5121.45463903 entropy T*S EENTRO = 0.02409625 eigenvalues EBANDS = -549.48012721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77415389 eV energy without entropy = -86.79825014 energy(sigma->0) = -86.78218597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3266679E-05 (-0.1503005E-06) number of electron 50.0000040 magnetization augmentation part 1.9670609 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.97541878 -Hartree energ DENC = -2900.08617909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37601727 PAW double counting = 5183.12851123 -5121.34423449 entropy T*S EENTRO = 0.02409625 eigenvalues EBANDS = -549.48293830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.77415716 eV energy without entropy = -86.79825340 energy(sigma->0) = -86.78218924 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.8870 2 -80.2330 3 -79.3671 4 -78.5505 5 -93.0607 6 -93.4025 7 -92.9027 8 -94.2663 9 -39.7104 10 -39.7681 11 -39.9583 12 -39.9300 13 -39.5225 14 -39.5133 15 -38.9717 16 -40.1075 17 -40.3018 18 -39.8293 E-fermi : -5.1385 XC(G=0): -2.6677 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3901 2.00000 2 -23.8912 2.00000 3 -23.2882 2.00000 4 -21.4364 2.00000 5 -14.2356 2.00000 6 -13.1733 2.00000 7 -12.3644 2.00000 8 -10.6405 2.00000 9 -10.2806 2.00000 10 -9.6039 2.00000 11 -9.4454 2.00000 12 -9.0746 2.00000 13 -8.8998 2.00000 14 -8.5045 2.00000 15 -8.3429 2.00000 16 -8.0932 2.00000 17 -7.8221 2.00000 18 -7.3492 2.00000 19 -7.1246 2.00000 20 -6.9547 2.00000 21 -6.7432 2.00000 22 -6.3378 2.00000 23 -6.1293 2.00000 24 -5.3198 2.02514 25 -5.2801 1.92532 26 -1.9708 -0.00000 27 -0.3227 -0.00000 28 0.0884 -0.00000 29 0.4441 0.00000 30 0.5681 0.00000 31 0.6353 0.00000 32 1.1819 0.00000 33 1.3028 0.00000 34 1.4369 0.00000 35 1.6101 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3905 2.00000 2 -23.8918 2.00000 3 -23.2887 2.00000 4 -21.4368 2.00000 5 -14.2359 2.00000 6 -13.1734 2.00000 7 -12.3649 2.00000 8 -10.6401 2.00000 9 -10.2797 2.00000 10 -9.6058 2.00000 11 -9.4469 2.00000 12 -9.0743 2.00000 13 -8.9003 2.00000 14 -8.5055 2.00000 15 -8.3420 2.00000 16 -8.0943 2.00000 17 -7.8232 2.00000 18 -7.3503 2.00000 19 -7.1251 2.00000 20 -6.9559 2.00000 21 -6.7454 2.00000 22 -6.3334 2.00000 23 -6.1339 2.00000 24 -5.3222 2.02898 25 -5.2812 1.92912 26 -1.9685 -0.00000 27 -0.3181 -0.00000 28 0.1910 0.00000 29 0.4889 0.00000 30 0.6104 0.00000 31 0.6709 0.00000 32 0.8797 0.00000 33 1.2048 0.00000 34 1.4483 0.00000 35 1.5944 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3906 2.00000 2 -23.8917 2.00000 3 -23.2887 2.00000 4 -21.4369 2.00000 5 -14.2353 2.00000 6 -13.1737 2.00000 7 -12.3659 2.00000 8 -10.6351 2.00000 9 -10.2879 2.00000 10 -9.5975 2.00000 11 -9.4456 2.00000 12 -9.0829 2.00000 13 -8.8814 2.00000 14 -8.5064 2.00000 15 -8.3714 2.00000 16 -8.1044 2.00000 17 -7.8267 2.00000 18 -7.3482 2.00000 19 -7.1011 2.00000 20 -6.9314 2.00000 21 -6.7529 2.00000 22 -6.3393 2.00000 23 -6.1107 2.00000 24 -5.3349 2.04635 25 -5.3047 1.99508 26 -1.9575 -0.00000 27 -0.3544 -0.00000 28 0.1325 -0.00000 29 0.4666 0.00000 30 0.4903 0.00000 31 0.9910 0.00000 32 1.0411 0.00000 33 1.1802 0.00000 34 1.3293 0.00000 35 1.4549 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3906 2.00000 2 -23.8917 2.00000 3 -23.2887 2.00000 4 -21.4369 2.00000 5 -14.2359 2.00000 6 -13.1734 2.00000 7 -12.3647 2.00000 8 -10.6406 2.00000 9 -10.2809 2.00000 10 -9.6045 2.00000 11 -9.4460 2.00000 12 -9.0741 2.00000 13 -8.9010 2.00000 14 -8.5038 2.00000 15 -8.3435 2.00000 16 -8.0953 2.00000 17 -7.8227 2.00000 18 -7.3517 2.00000 19 -7.1252 2.00000 20 -6.9535 2.00000 21 -6.7438 2.00000 22 -6.3381 2.00000 23 -6.1303 2.00000 24 -5.3221 2.02882 25 -5.2810 1.92835 26 -1.9709 -0.00000 27 -0.3247 -0.00000 28 0.1926 0.00000 29 0.4125 0.00000 30 0.6237 0.00000 31 0.7234 0.00000 32 0.9077 0.00000 33 1.3026 0.00000 34 1.4666 0.00000 35 1.4873 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3905 2.00000 2 -23.8917 2.00000 3 -23.2886 2.00000 4 -21.4368 2.00000 5 -14.2354 2.00000 6 -13.1737 2.00000 7 -12.3661 2.00000 8 -10.6344 2.00000 9 -10.2866 2.00000 10 -9.5990 2.00000 11 -9.4466 2.00000 12 -9.0820 2.00000 13 -8.8816 2.00000 14 -8.5067 2.00000 15 -8.3701 2.00000 16 -8.1046 2.00000 17 -7.8272 2.00000 18 -7.3484 2.00000 19 -7.1011 2.00000 20 -6.9318 2.00000 21 -6.7542 2.00000 22 -6.3341 2.00000 23 -6.1148 2.00000 24 -5.3357 2.04721 25 -5.3054 1.99676 26 -1.9552 -0.00000 27 -0.3445 -0.00000 28 0.2404 0.00000 29 0.4506 0.00000 30 0.6719 0.00000 31 0.8794 0.00000 32 0.9185 0.00000 33 1.1155 0.00000 34 1.3195 0.00000 35 1.4033 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3905 2.00000 2 -23.8917 2.00000 3 -23.2887 2.00000 4 -21.4369 2.00000 5 -14.2353 2.00000 6 -13.1736 2.00000 7 -12.3661 2.00000 8 -10.6350 2.00000 9 -10.2879 2.00000 10 -9.5975 2.00000 11 -9.4457 2.00000 12 -9.0820 2.00000 13 -8.8822 2.00000 14 -8.5051 2.00000 15 -8.3715 2.00000 16 -8.1060 2.00000 17 -7.8264 2.00000 18 -7.3498 2.00000 19 -7.1009 2.00000 20 -6.9296 2.00000 21 -6.7525 2.00000 22 -6.3388 2.00000 23 -6.1109 2.00000 24 -5.3355 2.04701 25 -5.3054 1.99683 26 -1.9579 -0.00000 27 -0.3588 -0.00000 28 0.2220 0.00000 29 0.4711 0.00000 30 0.5969 0.00000 31 0.9516 0.00000 32 0.9708 0.00000 33 1.1484 0.00000 34 1.3012 0.00000 35 1.3432 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3905 2.00000 2 -23.8917 2.00000 3 -23.2887 2.00000 4 -21.4368 2.00000 5 -14.2359 2.00000 6 -13.1734 2.00000 7 -12.3650 2.00000 8 -10.6398 2.00000 9 -10.2796 2.00000 10 -9.6059 2.00000 11 -9.4471 2.00000 12 -9.0734 2.00000 13 -8.9010 2.00000 14 -8.5042 2.00000 15 -8.3421 2.00000 16 -8.0956 2.00000 17 -7.8233 2.00000 18 -7.3522 2.00000 19 -7.1249 2.00000 20 -6.9540 2.00000 21 -6.7451 2.00000 22 -6.3329 2.00000 23 -6.1338 2.00000 24 -5.3236 2.03117 25 -5.2812 1.92910 26 -1.9693 -0.00000 27 -0.3229 -0.00000 28 0.2337 0.00000 29 0.5141 0.00000 30 0.6156 0.00000 31 0.7951 0.00000 32 1.0890 0.00000 33 1.1948 0.00000 34 1.2423 0.00000 35 1.3784 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3901 2.00000 2 -23.8913 2.00000 3 -23.2883 2.00000 4 -21.4365 2.00000 5 -14.2352 2.00000 6 -13.1734 2.00000 7 -12.3660 2.00000 8 -10.6341 2.00000 9 -10.2863 2.00000 10 -9.5988 2.00000 11 -9.4463 2.00000 12 -9.0808 2.00000 13 -8.8820 2.00000 14 -8.5050 2.00000 15 -8.3698 2.00000 16 -8.1060 2.00000 17 -7.8267 2.00000 18 -7.3497 2.00000 19 -7.1002 2.00000 20 -6.9297 2.00000 21 -6.7533 2.00000 22 -6.3329 2.00000 23 -6.1141 2.00000 24 -5.3357 2.04729 25 -5.3057 1.99748 26 -1.9561 -0.00000 27 -0.3478 -0.00000 28 0.2925 0.00000 29 0.4934 0.00000 30 0.6372 0.00000 31 0.9334 0.00000 32 1.0868 0.00000 33 1.1568 0.00000 34 1.2684 0.00000 35 1.4307 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 13.711 -16.802 -0.040 -0.019 -0.003 0.050 0.024 0.003 -16.802 20.620 0.050 0.024 0.003 -0.063 -0.031 -0.004 -0.040 0.050 -10.283 0.014 -0.040 12.707 -0.019 0.053 -0.019 0.024 0.014 -10.288 0.063 -0.019 12.714 -0.085 -0.003 0.003 -0.040 0.063 -10.390 0.053 -0.085 12.850 0.050 -0.063 12.707 -0.019 0.053 -15.623 0.025 -0.071 0.024 -0.031 -0.019 12.714 -0.085 0.025 -15.632 0.114 0.003 -0.004 0.053 -0.085 12.850 -0.071 0.114 -15.815 total augmentation occupancy for first ion, spin component: 1 3.041 0.589 0.143 0.065 0.011 0.058 0.027 0.004 0.589 0.144 0.127 0.061 0.007 0.026 0.012 0.002 0.143 0.127 2.276 -0.026 0.080 0.279 -0.019 0.053 0.065 0.061 -0.026 2.310 -0.130 -0.018 0.292 -0.086 0.011 0.007 0.080 -0.130 2.494 0.053 -0.087 0.425 0.058 0.026 0.279 -0.018 0.053 0.038 -0.005 0.015 0.027 0.012 -0.019 0.292 -0.087 -0.005 0.043 -0.024 0.004 0.002 0.053 -0.086 0.425 0.015 -0.024 0.080 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -20.40690 1149.40406 -207.02382 -91.56917 -42.05790 -663.78125 Hartree 718.07861 1590.34634 591.66002 -59.21318 -40.32760 -454.11114 E(xc) -201.87710 -201.04593 -201.91194 -0.22341 -0.21140 -0.69660 Local -1275.56567 -3296.11488 -974.81780 145.21935 83.86436 1099.52749 n-local 16.05719 16.97044 19.86497 0.97820 2.04787 1.28675 augment 7.13384 6.20443 6.94436 0.33263 -0.28837 0.83612 Kinetic 741.40226 720.54545 743.64520 5.07527 -1.35865 23.54847 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.6447212 -6.1570351 -14.1059658 0.5996829 1.6683193 6.6098387 in kB -12.2481989 -9.8646620 -22.6002586 0.9607983 2.6729434 10.5901337 external PRESSURE = -14.9043732 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.282E+02 0.180E+03 0.616E+02 0.271E+02 -.196E+03 -.694E+02 0.798E+00 0.158E+02 0.780E+01 -.469E-05 -.263E-04 0.333E-03 -.942E+02 -.438E+02 0.155E+03 0.981E+02 0.421E+02 -.175E+03 -.443E+01 0.200E+01 0.207E+02 -.111E-04 0.258E-03 0.364E-04 0.460E+02 0.501E+02 -.164E+03 -.368E+02 -.532E+02 0.178E+03 -.934E+01 0.326E+01 -.145E+02 0.165E-03 -.215E-03 0.564E-03 0.640E+02 -.140E+03 0.150E+02 -.658E+02 0.157E+03 -.269E+02 0.294E+01 -.185E+02 0.118E+02 0.342E-03 0.551E-03 0.198E-03 0.117E+03 0.138E+03 -.924E+01 -.120E+03 -.139E+03 0.105E+02 0.302E+01 0.223E+01 -.745E+00 -.478E-03 0.504E-03 0.102E-02 -.168E+03 0.659E+02 0.313E+02 0.171E+03 -.684E+02 -.303E+02 -.272E+01 0.311E+01 -.118E+01 0.458E-03 0.440E-03 -.846E-04 0.973E+02 -.733E+02 -.129E+03 -.983E+02 0.733E+02 0.131E+03 0.200E+01 0.315E+00 -.376E+01 0.242E-03 -.868E-03 0.842E-04 -.833E+01 -.134E+03 0.433E+02 0.213E+02 0.137E+03 -.437E+02 -.138E+02 -.262E+01 0.600E+00 0.117E-03 -.112E-03 -.381E-05 0.950E+01 0.414E+02 -.305E+02 -.948E+01 -.444E+02 0.327E+02 -.166E-01 0.253E+01 -.215E+01 -.414E-04 -.323E-04 0.770E-04 0.454E+02 0.145E+02 0.268E+02 -.482E+02 -.145E+02 -.290E+02 0.257E+01 -.721E-01 0.200E+01 -.519E-04 -.197E-04 0.650E-04 -.313E+02 0.266E+02 0.365E+02 0.327E+02 -.281E+02 -.391E+02 -.136E+01 0.159E+01 0.252E+01 0.421E-04 -.350E-04 -.308E-04 -.441E+02 0.434E+01 -.298E+02 0.461E+02 -.396E+01 0.323E+02 -.201E+01 -.367E+00 -.247E+01 0.573E-04 0.186E-04 0.756E-04 0.490E+02 -.649E+01 -.137E+02 -.518E+02 0.663E+01 0.137E+02 0.305E+01 0.133E+00 -.246E-01 -.460E-04 -.534E-04 0.559E-04 -.778E+01 -.174E+02 -.473E+02 0.896E+01 0.183E+02 0.499E+02 -.137E+01 -.752E+00 -.269E+01 0.185E-04 -.135E-04 0.218E-04 0.874E+01 -.191E+02 0.256E+02 -.925E+01 0.192E+02 -.234E+02 -.117E+00 -.226E+00 0.138E+01 0.296E-04 0.575E-04 0.165E-04 -.114E+02 -.276E+02 0.363E+02 0.109E+02 0.282E+02 -.373E+02 -.618E+00 -.131E+01 0.217E+01 -.466E-05 0.330E-04 -.124E-04 -.346E+02 -.309E+02 -.211E+02 0.369E+02 0.327E+02 0.240E+02 -.185E+01 -.164E+01 -.239E+01 0.184E-04 0.293E-04 0.319E-04 0.141E+02 -.336E+02 -.391E+01 -.136E+02 0.333E+02 0.137E+01 0.328E+00 0.162E+00 -.140E+01 0.273E-04 0.902E-04 0.200E-04 ----------------------------------------------------------------------------------------------- 0.229E+02 -.565E+01 -.176E+02 -.391E-13 -.426E-13 -.888E-14 -.229E+02 0.565E+01 0.176E+02 0.879E-03 0.605E-03 0.247E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70222 2.27439 4.85550 -0.264286 -0.424264 -0.040877 5.62250 4.59505 3.83818 -0.561847 0.244894 0.567444 3.31153 3.60450 6.70502 -0.160716 0.228034 -0.017647 3.36145 6.19142 5.66018 1.085846 -1.226506 -0.223494 3.32029 2.27014 5.73865 0.053223 0.696177 0.544463 6.03535 3.06638 4.40838 0.127263 0.623908 -0.259866 2.80839 5.17451 6.96278 1.025166 0.286691 -1.918618 5.10580 6.10430 4.26376 -0.823415 0.542298 0.230011 3.32745 1.13502 6.66567 0.006960 -0.426555 0.038916 2.16202 2.29608 4.82765 -0.168521 -0.081091 -0.206970 6.65489 2.35351 3.27046 0.046291 -0.001694 -0.054937 6.96573 3.24081 5.55161 0.047269 0.007491 0.060126 1.30335 5.13297 6.99107 0.254073 0.274362 0.037404 3.44363 5.55363 8.26425 -0.187264 0.127839 -0.117378 3.44559 8.11010 3.94412 -0.624214 -0.113335 3.611198 5.39747 6.90798 2.91140 -1.063782 -0.758705 1.111357 5.91092 6.76978 5.26730 0.406349 0.082212 0.571364 3.22228 7.94461 5.18461 0.801607 -0.081757 -3.932496 ----------------------------------------------------------------------------------- total drift: 0.006481 0.005263 -0.002691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -86.7741571551 eV energy without entropy= -86.7982534039 energy(sigma->0) = -86.78218924 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.990 0.005 4.230 2 1.241 2.941 0.005 4.187 3 1.236 2.964 0.005 4.204 4 1.266 2.782 0.003 4.051 5 0.675 0.964 0.308 1.947 6 0.675 0.957 0.302 1.934 7 0.672 0.903 0.256 1.832 8 0.684 0.815 0.188 1.688 9 0.155 0.001 0.000 0.155 10 0.154 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.149 0.001 0.000 0.150 14 0.150 0.001 0.000 0.151 15 0.114 0.000 0.000 0.114 16 0.136 0.000 0.000 0.136 17 0.154 0.001 0.000 0.155 18 0.096 0.000 0.000 0.097 -------------------------------------------------- tot 9.10 15.32 1.07 25.49 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 165.556 User time (sec): 164.748 System time (sec): 0.808 Elapsed time (sec): 165.779 Maximum memory used (kb): 889588. Average memory used (kb): N/A Minor page faults: 124240 Major page faults: 0 Voluntary context switches: 2482