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 2024.09.20 03:41:03 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 F 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 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.300 0.750 0.544- 6 1.58 5 1.58 4 1.58 3 1.72 2 0.286 0.429 0.540- 8 1.58 7 1.59 10 1.59 3 1.72 3 0.353 0.587 0.530- 9 1.44 1 1.72 2 1.72 4 0.316 0.827 0.407- 1 1.58 5 0.384 0.829 0.653- 1 1.58 6 0.147 0.744 0.586- 1 1.58 7 0.146 0.451 0.612- 2 1.59 8 0.376 0.331 0.624- 2 1.58 9 0.492 0.590 0.490- 3 1.44 10 0.258 0.362 0.398- 2 1.59 11 0.533 0.340 0.382- 12 1.42 12 0.634 0.331 0.481- 11 1.42 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) 0.299725610 0.750454190 0.544253170 0.285611440 0.428988270 0.539537910 0.353361260 0.587345830 0.530376220 0.315889170 0.827488780 0.406899020 0.383849070 0.828593960 0.653070560 0.147465210 0.744356510 0.586350130 0.146016380 0.451298980 0.611541740 0.376477680 0.330668140 0.624031430 0.491895630 0.590341270 0.490494470 0.257518440 0.361711140 0.398385280 0.532524250 0.340403160 0.381530190 0.634069600 0.331101560 0.480800590 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 ---------------------------------------------------------------------------------------- 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= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 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 = 2 1 9 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 = 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 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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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) 0.29972561 0.75045419 0.54425317 0.28561144 0.42898827 0.53953791 0.35336126 0.58734583 0.53037622 0.31588917 0.82748878 0.40689902 0.38384907 0.82859396 0.65307056 0.14746521 0.74435651 0.58635013 0.14601638 0.45129898 0.61154174 0.37647768 0.33066814 0.62403143 0.49189563 0.59034127 0.49049447 0.25751844 0.36171114 0.39838528 0.53252425 0.34040316 0.38153019 0.63406960 0.33110156 0.48080059 position of ions in cartesian coordinates (Angst): 2.99725610 7.50454190 5.44253170 2.85611440 4.28988270 5.39537910 3.53361260 5.87345830 5.30376220 3.15889170 8.27488780 4.06899020 3.83849070 8.28593960 6.53070560 1.47465210 7.44356510 5.86350130 1.46016380 4.51298980 6.11541740 3.76477680 3.30668140 6.24031430 4.91895630 5.90341270 4.90494470 2.57518440 3.61711140 3.98385280 5.32524250 3.40403160 3.81530190 6.34069600 3.31101560 4.80800590 -------------------------------------------------------------------------------------------------------- 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 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. 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 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2295 Maximum index for augmentation-charges 4060 (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 : 896 total energy-change (2. order) : 0.8037289E+03 (-0.2578963E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7115.76890053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43083696 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00019785 eigenvalues EBANDS = -442.89873831 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.72889014 eV energy without entropy = 803.72869229 energy(sigma->0) = 803.72882419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6963186E+03 (-0.6802343E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7115.76890053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43083696 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00941508 eigenvalues EBANDS = -1139.22658266 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.41026302 eV energy without entropy = 107.40084794 energy(sigma->0) = 107.40712466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1672752E+03 (-0.1668174E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7115.76890053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43083696 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00479571 eigenvalues EBANDS = -1306.49713517 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.86490886 eV energy without entropy = -59.86970457 energy(sigma->0) = -59.86650743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5153669E+01 (-0.5134855E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7115.76890053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43083696 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02571555 eigenvalues EBANDS = -1311.67172368 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.01857754 eV energy without entropy = -65.04429309 energy(sigma->0) = -65.02714939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.6334645E-01 (-0.6322974E-01) number of electron 76.0000173 magnetization augmentation part 11.8920783 magnetization Broyden mixing: rms(total) = 0.20653E+01 rms(broyden)= 0.20561E+01 rms(prec ) = 0.23483E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7115.76890053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43083696 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02573795 eigenvalues EBANDS = -1311.73509253 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.08192398 eV energy without entropy = -65.10766193 energy(sigma->0) = -65.09050330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5087521E+01 (-0.1763598E+01) number of electron 76.0000180 magnetization augmentation part 11.2029999 magnetization Broyden mixing: rms(total) = 0.11012E+01 rms(broyden)= 0.11005E+01 rms(prec ) = 0.11630E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 1.3602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7203.76047018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34972315 PAW double counting = 6531.20958963 -6545.35128828 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1222.33768252 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.99440250 eV energy without entropy = -60.00599890 energy(sigma->0) = -59.99826797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2895398E+00 (-0.1083110E+00) number of electron 76.0000180 magnetization augmentation part 11.1576082 magnetization Broyden mixing: rms(total) = 0.41771E+00 rms(broyden)= 0.41764E+00 rms(prec ) = 0.45144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 1.0734 1.7576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7218.46072509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40243201 PAW double counting = 8068.83375099 -8081.93514450 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1209.44090185 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70486272 eV energy without entropy = -59.71645915 energy(sigma->0) = -59.70872820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1151065E-01 (-0.1601481E-01) number of electron 76.0000178 magnetization augmentation part 11.1577867 magnetization Broyden mixing: rms(total) = 0.13179E+00 rms(broyden)= 0.13177E+00 rms(prec ) = 0.14778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 2.3319 1.1338 1.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7225.57610467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87770059 PAW double counting = 8890.10689430 -8902.58604830 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1203.41151970 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69335207 eV energy without entropy = -59.70494848 energy(sigma->0) = -59.69721754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8088017E-02 (-0.2387389E-02) number of electron 76.0000179 magnetization augmentation part 11.1591616 magnetization Broyden mixing: rms(total) = 0.35320E-01 rms(broyden)= 0.35242E-01 rms(prec ) = 0.42115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 2.4029 1.4448 1.0221 0.8471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7230.00149032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14381657 PAW double counting = 9180.24217038 -9192.45915927 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1199.52250318 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70144009 eV energy without entropy = -59.71303651 energy(sigma->0) = -59.70530556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1623320E-02 (-0.4706686E-03) number of electron 76.0000179 magnetization augmentation part 11.1570370 magnetization Broyden mixing: rms(total) = 0.19642E-01 rms(broyden)= 0.19640E-01 rms(prec ) = 0.24419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 2.4160 1.7903 1.0135 1.0135 0.9877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7231.17953750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19223377 PAW double counting = 9170.71048899 -9182.90909288 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1198.41288151 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70306341 eV energy without entropy = -59.71465983 energy(sigma->0) = -59.70692888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1717659E-02 (-0.1786729E-03) number of electron 76.0000179 magnetization augmentation part 11.1568914 magnetization Broyden mixing: rms(total) = 0.73157E-02 rms(broyden)= 0.73002E-02 rms(prec ) = 0.11530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 2.3219 2.3219 1.1848 1.0175 1.0076 1.0076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7231.96086854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20969023 PAW double counting = 9142.65500268 -9154.84558565 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1197.65874550 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70478107 eV energy without entropy = -59.71637749 energy(sigma->0) = -59.70864654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1329580E-02 (-0.3593145E-04) number of electron 76.0000179 magnetization augmentation part 11.1568395 magnetization Broyden mixing: rms(total) = 0.27949E-02 rms(broyden)= 0.27900E-02 rms(prec ) = 0.62976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5513 2.8481 2.4630 1.4738 1.1284 0.9926 0.9765 0.9765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7232.54423236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22232972 PAW double counting = 9129.89461211 -9142.08376427 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1197.09078158 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70611065 eV energy without entropy = -59.71770707 energy(sigma->0) = -59.70997612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1179702E-02 (-0.1294564E-04) number of electron 76.0000179 magnetization augmentation part 11.1566158 magnetization Broyden mixing: rms(total) = 0.21680E-02 rms(broyden)= 0.21673E-02 rms(prec ) = 0.40538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 2.7468 2.3586 1.8666 1.1331 1.0209 1.0209 0.9734 0.9734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7233.08094849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23214537 PAW double counting = 9123.56095366 -9135.74950266 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1196.56566396 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70729035 eV energy without entropy = -59.71888678 energy(sigma->0) = -59.71115583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6378960E-03 (-0.4599122E-05) number of electron 76.0000179 magnetization augmentation part 11.1565252 magnetization Broyden mixing: rms(total) = 0.95608E-03 rms(broyden)= 0.95555E-03 rms(prec ) = 0.25827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 3.0548 2.3419 2.3419 1.3390 0.9666 0.9666 1.0780 1.0780 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7233.31951571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23462365 PAW double counting = 9127.96620173 -9140.15413282 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1196.33083082 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70792825 eV energy without entropy = -59.71952467 energy(sigma->0) = -59.71179372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.5667207E-03 (-0.5317613E-05) number of electron 76.0000179 magnetization augmentation part 11.1566050 magnetization Broyden mixing: rms(total) = 0.64879E-03 rms(broyden)= 0.64770E-03 rms(prec ) = 0.13511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6493 3.9380 2.5940 2.2502 1.7362 0.9621 0.9621 1.1014 1.1014 1.0024 0.8447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7233.62907039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23653668 PAW double counting = 9128.78556484 -9140.97266506 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1196.02458677 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70849497 eV energy without entropy = -59.72009140 energy(sigma->0) = -59.71236044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1428051E-03 (-0.1270986E-05) number of electron 76.0000179 magnetization augmentation part 11.1566036 magnetization Broyden mixing: rms(total) = 0.36143E-03 rms(broyden)= 0.36101E-03 rms(prec ) = 0.82628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7521 4.9809 2.8834 2.4338 1.8570 0.9616 0.9616 1.1716 1.1716 1.1149 0.9588 0.7784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7233.74087875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23700833 PAW double counting = 9128.72951084 -9140.91677399 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.91322992 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70863777 eV energy without entropy = -59.72023420 energy(sigma->0) = -59.71250325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1151960E-03 (-0.8367756E-06) number of electron 76.0000179 magnetization augmentation part 11.1565619 magnetization Broyden mixing: rms(total) = 0.31293E-03 rms(broyden)= 0.31278E-03 rms(prec ) = 0.52545E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7662 5.5979 2.7911 2.4098 1.9472 1.3481 1.3481 0.9607 0.9607 1.0191 1.0191 0.9634 0.8298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7233.79737549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23730862 PAW double counting = 9129.50758678 -9141.69509594 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.85690268 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70875297 eV energy without entropy = -59.72034940 energy(sigma->0) = -59.71261845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.6022090E-04 (-0.2711793E-06) number of electron 76.0000179 magnetization augmentation part 11.1565579 magnetization Broyden mixing: rms(total) = 0.11264E-03 rms(broyden)= 0.11259E-03 rms(prec ) = 0.28286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9541 6.8172 3.5058 2.6910 2.4586 1.7424 0.9600 0.9600 1.2126 1.2126 1.0507 1.0016 1.0016 0.7889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7233.81351154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23733715 PAW double counting = 9128.79182148 -9140.97941948 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.84076653 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70881319 eV energy without entropy = -59.72040962 energy(sigma->0) = -59.71267867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.4699945E-04 (-0.3169926E-06) number of electron 76.0000179 magnetization augmentation part 11.1565658 magnetization Broyden mixing: rms(total) = 0.11260E-03 rms(broyden)= 0.11256E-03 rms(prec ) = 0.15203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8919 6.8884 3.5471 2.6141 2.3797 1.8395 1.2120 1.2120 0.9628 0.9628 1.0840 1.0840 1.0155 0.8777 0.8073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7233.82323215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23715192 PAW double counting = 9128.51152836 -9140.69906473 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.83096932 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70886019 eV energy without entropy = -59.72045662 energy(sigma->0) = -59.71272567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6796612E-05 (-0.5613486E-07) number of electron 76.0000179 magnetization augmentation part 11.1565658 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1614.15162551 -Hartree energ DENC = -7233.82481160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23719220 PAW double counting = 9128.72231322 -9140.90982101 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.82946551 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70886699 eV energy without entropy = -59.72046341 energy(sigma->0) = -59.71273246 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.6669 2 -95.7150 3 -75.1387 4 -85.6772 5 -85.6788 6 -85.8371 7 -85.7561 8 -85.7291 9 -86.1906 10 -85.6879 11 -87.3090 12 -87.2100 E-fermi : -6.4371 XC(G=0): -2.2082 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0662 2.00000 2 -30.6354 2.00000 3 -30.3764 2.00000 4 -30.3376 2.00000 5 -29.7685 2.00000 6 -29.7138 2.00000 7 -29.6509 2.00000 8 -29.6360 2.00000 9 -26.9202 2.00000 10 -20.6953 2.00000 11 -14.7237 2.00000 12 -14.5653 2.00000 13 -13.9562 2.00000 14 -12.9910 2.00000 15 -12.6193 2.00000 16 -12.1644 2.00000 17 -12.0862 2.00000 18 -12.0225 2.00000 19 -11.9785 2.00000 20 -11.8876 2.00000 21 -11.8213 2.00000 22 -10.9427 2.00000 23 -10.7609 2.00000 24 -10.6468 2.00000 25 -10.6384 2.00000 26 -10.6119 2.00000 27 -10.5721 2.00000 28 -10.4855 2.00000 29 -10.1838 2.00000 30 -9.9813 2.00000 31 -9.8822 2.00000 32 -9.8702 2.00000 33 -9.5896 2.00000 34 -9.5676 2.00000 35 -8.7570 2.00000 36 -8.5989 2.00000 37 -8.5679 2.00000 38 -6.6048 1.99860 39 -5.2482 -0.00000 40 -2.3782 -0.00000 41 -0.6316 0.00000 42 0.8131 0.00000 43 1.0345 0.00000 44 1.3538 0.00000 45 1.4465 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.0679 2.00000 2 -30.6369 2.00000 3 -30.3774 2.00000 4 -30.3390 2.00000 5 -29.7698 2.00000 6 -29.7151 2.00000 7 -29.6524 2.00000 8 -29.6373 2.00000 9 -26.9214 2.00000 10 -20.6957 2.00000 11 -14.7240 2.00000 12 -14.5661 2.00000 13 -13.9571 2.00000 14 -12.9921 2.00000 15 -12.6204 2.00000 16 -12.1653 2.00000 17 -12.0874 2.00000 18 -12.0236 2.00000 19 -11.9793 2.00000 20 -11.8890 2.00000 21 -11.8229 2.00000 22 -10.9440 2.00000 23 -10.7621 2.00000 24 -10.6486 2.00000 25 -10.6400 2.00000 26 -10.6130 2.00000 27 -10.5733 2.00000 28 -10.4865 2.00000 29 -10.1855 2.00000 30 -9.9826 2.00000 31 -9.8836 2.00000 32 -9.8717 2.00000 33 -9.5911 2.00000 34 -9.5692 2.00000 35 -8.7589 2.00000 36 -8.6005 2.00000 37 -8.5697 2.00000 38 -6.6062 2.00153 39 -5.2528 -0.00000 40 -2.3862 -0.00000 41 -0.5652 0.00000 42 0.7086 0.00000 43 0.8936 0.00000 44 1.4269 0.00000 45 1.4914 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.0680 2.00000 2 -30.6366 2.00000 3 -30.3773 2.00000 4 -30.3389 2.00000 5 -29.7698 2.00000 6 -29.7153 2.00000 7 -29.6523 2.00000 8 -29.6376 2.00000 9 -26.9212 2.00000 10 -20.6957 2.00000 11 -14.7243 2.00000 12 -14.5658 2.00000 13 -13.9567 2.00000 14 -12.9917 2.00000 15 -12.6205 2.00000 16 -12.1648 2.00000 17 -12.0860 2.00000 18 -12.0238 2.00000 19 -11.9808 2.00000 20 -11.8896 2.00000 21 -11.8230 2.00000 22 -10.9439 2.00000 23 -10.7587 2.00000 24 -10.6466 2.00000 25 -10.6359 2.00000 26 -10.6141 2.00000 27 -10.5776 2.00000 28 -10.4889 2.00000 29 -10.1855 2.00000 30 -9.9839 2.00000 31 -9.8842 2.00000 32 -9.8709 2.00000 33 -9.5906 2.00000 34 -9.5701 2.00000 35 -8.7601 2.00000 36 -8.6006 2.00000 37 -8.5699 2.00000 38 -6.6059 2.00106 39 -5.2538 -0.00000 40 -2.3792 -0.00000 41 -0.4025 0.00000 42 0.1140 0.00000 43 1.2116 0.00000 44 1.5418 0.00000 45 1.6136 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.0679 2.00000 2 -30.6367 2.00000 3 -30.3779 2.00000 4 -30.3389 2.00000 5 -29.7696 2.00000 6 -29.7150 2.00000 7 -29.6522 2.00000 8 -29.6376 2.00000 9 -26.9214 2.00000 10 -20.6956 2.00000 11 -14.7240 2.00000 12 -14.5661 2.00000 13 -13.9570 2.00000 14 -12.9918 2.00000 15 -12.6203 2.00000 16 -12.1655 2.00000 17 -12.0872 2.00000 18 -12.0237 2.00000 19 -11.9794 2.00000 20 -11.8894 2.00000 21 -11.8230 2.00000 22 -10.9440 2.00000 23 -10.7624 2.00000 24 -10.6479 2.00000 25 -10.6398 2.00000 26 -10.6135 2.00000 27 -10.5732 2.00000 28 -10.4868 2.00000 29 -10.1851 2.00000 30 -9.9831 2.00000 31 -9.8836 2.00000 32 -9.8716 2.00000 33 -9.5906 2.00000 34 -9.5698 2.00000 35 -8.7584 2.00000 36 -8.6005 2.00000 37 -8.5700 2.00000 38 -6.6060 2.00126 39 -5.2527 -0.00000 40 -2.3808 -0.00000 41 -0.5636 0.00000 42 0.6886 0.00000 43 0.8790 0.00000 44 1.2610 0.00000 45 1.5913 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.0678 2.00000 2 -30.6366 2.00000 3 -30.3773 2.00000 4 -30.3390 2.00000 5 -29.7698 2.00000 6 -29.7150 2.00000 7 -29.6523 2.00000 8 -29.6374 2.00000 9 -26.9213 2.00000 10 -20.6956 2.00000 11 -14.7244 2.00000 12 -14.5659 2.00000 13 -13.9566 2.00000 14 -12.9915 2.00000 15 -12.6203 2.00000 16 -12.1650 2.00000 17 -12.0862 2.00000 18 -12.0237 2.00000 19 -11.9809 2.00000 20 -11.8893 2.00000 21 -11.8224 2.00000 22 -10.9440 2.00000 23 -10.7587 2.00000 24 -10.6469 2.00000 25 -10.6357 2.00000 26 -10.6137 2.00000 27 -10.5776 2.00000 28 -10.4891 2.00000 29 -10.1853 2.00000 30 -9.9835 2.00000 31 -9.8838 2.00000 32 -9.8707 2.00000 33 -9.5908 2.00000 34 -9.5698 2.00000 35 -8.7602 2.00000 36 -8.6004 2.00000 37 -8.5699 2.00000 38 -6.6054 1.99981 39 -5.2530 -0.00000 40 -2.3849 -0.00000 41 -0.3470 0.00000 42 0.2231 0.00000 43 1.0016 0.00000 44 1.1319 0.00000 45 1.5649 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.0678 2.00000 2 -30.6365 2.00000 3 -30.3776 2.00000 4 -30.3391 2.00000 5 -29.7699 2.00000 6 -29.7149 2.00000 7 -29.6521 2.00000 8 -29.6373 2.00000 9 -26.9213 2.00000 10 -20.6956 2.00000 11 -14.7245 2.00000 12 -14.5660 2.00000 13 -13.9566 2.00000 14 -12.9917 2.00000 15 -12.6203 2.00000 16 -12.1649 2.00000 17 -12.0861 2.00000 18 -12.0236 2.00000 19 -11.9808 2.00000 20 -11.8894 2.00000 21 -11.8228 2.00000 22 -10.9440 2.00000 23 -10.7588 2.00000 24 -10.6467 2.00000 25 -10.6357 2.00000 26 -10.6143 2.00000 27 -10.5774 2.00000 28 -10.4892 2.00000 29 -10.1853 2.00000 30 -9.9841 2.00000 31 -9.8841 2.00000 32 -9.8707 2.00000 33 -9.5907 2.00000 34 -9.5697 2.00000 35 -8.7600 2.00000 36 -8.6003 2.00000 37 -8.5699 2.00000 38 -6.6052 1.99946 39 -5.2528 -0.00000 40 -2.3796 -0.00000 41 -0.3413 0.00000 42 0.2100 0.00000 43 0.9462 0.00000 44 1.1134 0.00000 45 1.4371 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.0678 2.00000 2 -30.6367 2.00000 3 -30.3776 2.00000 4 -30.3388 2.00000 5 -29.7696 2.00000 6 -29.7151 2.00000 7 -29.6521 2.00000 8 -29.6376 2.00000 9 -26.9214 2.00000 10 -20.6956 2.00000 11 -14.7240 2.00000 12 -14.5658 2.00000 13 -13.9569 2.00000 14 -12.9920 2.00000 15 -12.6202 2.00000 16 -12.1656 2.00000 17 -12.0872 2.00000 18 -12.0236 2.00000 19 -11.9792 2.00000 20 -11.8890 2.00000 21 -11.8225 2.00000 22 -10.9439 2.00000 23 -10.7622 2.00000 24 -10.6481 2.00000 25 -10.6397 2.00000 26 -10.6134 2.00000 27 -10.5733 2.00000 28 -10.4865 2.00000 29 -10.1850 2.00000 30 -9.9831 2.00000 31 -9.8837 2.00000 32 -9.8717 2.00000 33 -9.5909 2.00000 34 -9.5690 2.00000 35 -8.7590 2.00000 36 -8.6007 2.00000 37 -8.5700 2.00000 38 -6.6062 2.00168 39 -5.2531 -0.00000 40 -2.3858 -0.00000 41 -0.5063 0.00000 42 0.8638 0.00000 43 0.9015 0.00000 44 0.9854 0.00000 45 1.2932 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.0667 2.00000 2 -30.6358 2.00000 3 -30.3764 2.00000 4 -30.3378 2.00000 5 -29.7688 2.00000 6 -29.7141 2.00000 7 -29.6511 2.00000 8 -29.6362 2.00000 9 -26.9201 2.00000 10 -20.6954 2.00000 11 -14.7240 2.00000 12 -14.5650 2.00000 13 -13.9562 2.00000 14 -12.9909 2.00000 15 -12.6198 2.00000 16 -12.1641 2.00000 17 -12.0853 2.00000 18 -12.0227 2.00000 19 -11.9800 2.00000 20 -11.8879 2.00000 21 -11.8217 2.00000 22 -10.9430 2.00000 23 -10.7577 2.00000 24 -10.6459 2.00000 25 -10.6348 2.00000 26 -10.6131 2.00000 27 -10.5767 2.00000 28 -10.4881 2.00000 29 -10.1844 2.00000 30 -9.9828 2.00000 31 -9.8830 2.00000 32 -9.8694 2.00000 33 -9.5894 2.00000 34 -9.5683 2.00000 35 -8.7588 2.00000 36 -8.5985 2.00000 37 -8.5684 2.00000 38 -6.6039 1.99660 39 -5.2508 -0.00000 40 -2.3830 -0.00000 41 -0.2938 0.00000 42 0.3039 0.00000 43 1.1016 0.00000 44 1.2289 0.00000 45 1.2915 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 19.844 27.696 0.006 0.000 -0.001 0.011 0.001 -0.002 27.696 38.658 0.008 0.001 -0.001 0.016 0.001 -0.002 0.006 0.008 4.377 -0.000 0.001 8.168 -0.000 0.002 0.000 0.001 -0.000 4.379 -0.001 -0.000 8.172 -0.001 -0.001 -0.001 0.001 -0.001 4.381 0.002 -0.001 8.175 0.011 0.016 8.168 -0.000 0.002 15.252 -0.001 0.003 0.001 0.001 -0.000 8.172 -0.001 -0.001 15.258 -0.002 -0.002 -0.002 0.002 -0.001 8.175 0.003 -0.002 15.264 total augmentation occupancy for first ion, spin component: 1 13.241 -7.145 0.912 0.129 -0.422 -0.430 -0.058 0.193 -7.145 4.056 -0.686 -0.091 0.300 0.306 0.039 -0.131 0.912 -0.686 5.740 -0.107 0.442 -1.845 0.052 -0.207 0.129 -0.091 -0.107 6.295 0.020 0.052 -2.154 -0.006 -0.422 0.300 0.442 0.020 6.254 -0.207 -0.006 -2.145 -0.430 0.306 -1.845 0.052 -0.207 0.617 -0.023 0.093 -0.058 0.039 0.052 -2.154 -0.006 -0.023 0.772 0.003 0.193 -0.131 -0.207 -0.006 -2.145 0.093 0.003 0.768 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 1005.51782 1851.69149 -1243.06260 -322.10698 188.29152 -290.30498 Hartree 2701.57899 3750.21333 782.03538 -269.31016 166.18390 -291.07698 E(xc) -407.61029 -408.49582 -408.30611 -0.04182 0.00996 -0.02262 Local -4754.17550 -6733.98424 -631.96860 587.81307 -357.02530 601.41618 n-local -300.91669 -308.77866 -308.64050 -0.17493 -0.27880 3.66899 augment 144.62426 157.92300 149.60277 0.58983 0.58111 -4.94865 Kinetic 1581.06320 1660.02093 1629.35650 2.85225 2.34327 -18.64416 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8395676 -11.3313247 -10.9045221 -0.3787414 0.1056557 0.0877823 in kB -15.7647321 -18.1547915 -17.4709781 -0.6068108 0.1692791 0.1406428 external PRESSURE = -17.1301672 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 ----------------------------------------------------------------------------------------------- 0.193E+02 -.532E+02 -.981E+01 -.193E+02 0.516E+02 0.976E+01 0.177E-01 0.159E+01 0.446E-01 0.451E-04 -.854E-04 -.553E-04 0.484E+02 0.246E+02 -.190E+02 -.488E+02 -.230E+02 0.196E+02 0.277E+00 -.154E+01 -.559E+00 -.183E-04 0.111E-03 -.109E-03 0.671E+02 -.297E+02 -.398E+02 -.798E+02 0.295E+02 0.458E+02 0.127E+02 0.229E+00 -.591E+01 -.283E-03 0.336E-04 0.205E-04 0.708E+01 -.227E+03 0.335E+03 -.188E+01 0.251E+03 -.378E+03 -.520E+01 -.242E+02 0.434E+02 -.938E-05 -.102E-03 0.244E-03 -.167E+03 -.225E+03 -.297E+03 0.194E+03 0.250E+03 0.331E+03 -.267E+02 -.246E+02 -.345E+02 -.549E-04 -.289E-03 -.454E-03 0.375E+03 -.123E+03 -.113E+03 -.423E+03 0.121E+03 0.127E+03 0.484E+02 0.168E+01 -.135E+02 0.431E-03 -.567E-03 -.198E-03 0.362E+03 0.668E+02 -.204E+03 -.406E+03 -.602E+02 0.227E+03 0.439E+02 -.661E+01 -.226E+02 0.171E-03 0.478E-03 -.176E-03 -.893E+02 0.259E+03 -.313E+03 0.118E+03 -.290E+03 0.339E+03 -.287E+02 0.312E+02 -.269E+02 -.159E-03 0.359E-03 -.266E-03 -.402E+03 -.122E+03 0.921E+02 0.445E+03 0.122E+03 -.104E+03 -.431E+02 -.288E+00 0.120E+02 0.119E-02 0.138E-03 -.271E-03 0.195E+03 0.184E+03 0.344E+03 -.204E+03 -.205E+03 -.387E+03 0.907E+01 0.209E+02 0.438E+02 -.177E-03 0.248E-03 -.926E-04 -.108E+02 0.119E+03 0.389E+03 -.143E+02 -.117E+03 -.415E+03 0.251E+02 -.173E+01 0.266E+02 -.246E-03 0.214E-03 -.399E-03 -.415E+03 0.128E+03 -.160E+03 0.441E+03 -.131E+03 0.186E+03 -.264E+02 0.251E+01 -.260E+02 0.718E-03 0.438E-03 0.520E-03 ----------------------------------------------------------------------------------------------- -.926E+01 0.850E+00 0.415E+01 -.568E-13 0.284E-13 0.114E-12 0.927E+01 -.855E+00 -.415E+01 0.161E-02 0.976E-03 -.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.99726 7.50454 5.44253 0.051437 -0.056733 -0.006499 2.85611 4.28988 5.39538 -0.127618 -0.000494 0.030435 3.53361 5.87346 5.30376 -0.042408 -0.012268 0.037907 3.15889 8.27489 4.06899 0.004439 0.074835 -0.049292 3.83849 8.28594 6.53071 0.036082 0.068435 0.051135 1.47465 7.44357 5.86350 -0.110981 0.027906 0.011966 1.46016 4.51299 6.11542 -0.011292 -0.018819 0.012909 3.76478 3.30668 6.24031 -0.004849 0.037700 -0.012512 4.91896 5.90341 4.90494 -0.017695 -0.033214 -0.001052 2.57518 3.61711 3.98385 0.065106 0.037621 0.031310 5.32524 3.40403 3.81530 0.079630 -0.103040 -0.077741 6.34070 3.31102 4.80801 0.078150 -0.021929 -0.028566 ----------------------------------------------------------------------------------- total drift: 0.005493 -0.004373 0.000926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.7088669869 eV energy without entropy= -59.7204634140 energy(sigma->0) = -59.71273246 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.627 0.963 0.516 2.106 2 0.625 0.955 0.508 2.088 3 0.976 2.103 0.020 3.099 4 1.475 3.750 0.006 5.231 5 1.475 3.750 0.006 5.231 6 1.475 3.750 0.006 5.231 7 1.475 3.749 0.006 5.230 8 1.475 3.749 0.006 5.230 9 1.492 3.640 0.010 5.142 10 1.475 3.748 0.006 5.229 11 1.509 3.542 0.011 5.061 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.23 1.11 53.93 total amount of memory used by VASP MPI-rank0 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 172.279 User time (sec): 171.396 System time (sec): 0.884 Elapsed time (sec): 172.349 Maximum memory used (kb): 908588. Average memory used (kb): N/A Minor page faults: 142651 Major page faults: 0 Voluntary context switches: 2229