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 00:16:56 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 0.545- 6 1.58 5 1.58 4 1.58 3 1.72 2 0.287 0.424 0.542- 8 1.58 7 1.59 10 1.59 3 1.76 3 0.352 0.587 0.530- 9 1.44 1 1.72 2 1.76 4 0.315 0.831 0.409- 1 1.58 5 0.385 0.830 0.652- 1 1.58 6 0.148 0.747 0.588- 1 1.58 7 0.145 0.450 0.608- 2 1.59 8 0.369 0.324 0.632- 2 1.58 9 0.488 0.596 0.480- 3 1.44 10 0.269 0.354 0.401- 2 1.59 11 0.528 0.344 0.387- 12 1.42 12 0.640 0.336 0.474- 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) 0.299573270 0.750303090 0.544828950 0.287073100 0.424204480 0.542056010 0.352458270 0.586907270 0.529692780 0.314912340 0.830715290 0.409338180 0.385049070 0.829862540 0.651638760 0.147750310 0.746572330 0.588042460 0.144733810 0.450125050 0.607672420 0.368755920 0.324342600 0.632496210 0.487689050 0.595962630 0.480119440 0.268521680 0.354171280 0.400648590 0.527822810 0.344060110 0.386768440 0.640064080 0.335525110 0.473968500 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) 0.29957327 0.75030309 0.54482895 0.28707310 0.42420448 0.54205601 0.35245827 0.58690727 0.52969278 0.31491234 0.83071529 0.40933818 0.38504907 0.82986254 0.65163876 0.14775031 0.74657233 0.58804246 0.14473381 0.45012505 0.60767242 0.36875592 0.32434260 0.63249621 0.48768905 0.59596263 0.48011944 0.26852168 0.35417128 0.40064859 0.52782281 0.34406011 0.38676844 0.64006408 0.33552511 0.47396850 position of ions in cartesian coordinates (Angst): 2.99573270 7.50303090 5.44828950 2.87073100 4.24204480 5.42056010 3.52458270 5.86907270 5.29692780 3.14912340 8.30715290 4.09338180 3.85049070 8.29862540 6.51638760 1.47750310 7.46572330 5.88042460 1.44733810 4.50125050 6.07672420 3.68755920 3.24342600 6.32496210 4.87689050 5.95962630 4.80119440 2.68521680 3.54171280 4.00648590 5.27822810 3.44060110 3.86768440 6.40064080 3.35525110 4.73968500 -------------------------------------------------------------------------------------------------------- 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 241675. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1627. 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 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 : 896 total energy-change (2. order) : 0.8035824E+03 (-0.2577845E+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 = 1602.78409012 -Hartree energ DENC = -7105.12546785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38892404 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00673914 eigenvalues EBANDS = -442.27231574 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.58236008 eV energy without entropy = 803.58909922 energy(sigma->0) = 803.58460646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6958067E+03 (-0.6791865E+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 = 1602.78409012 -Hartree energ DENC = -7105.12546785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38892404 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00611650 eigenvalues EBANDS = -1138.09189853 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.77563293 eV energy without entropy = 107.76951644 energy(sigma->0) = 107.77359410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.1677067E+03 (-0.1672537E+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 = 1602.78409012 -Hartree energ DENC = -7105.12546785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38892404 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00367663 eigenvalues EBANDS = -1305.79614014 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.93104855 eV energy without entropy = -59.93472518 energy(sigma->0) = -59.93227409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5017644E+01 (-0.5002160E+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 = 1602.78409012 -Hartree energ DENC = -7105.12546785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38892404 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01469551 eigenvalues EBANDS = -1310.82480265 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.94869219 eV energy without entropy = -64.96338769 energy(sigma->0) = -64.95359069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.5722901E-01 (-0.5705053E-01) number of electron 75.9999900 magnetization augmentation part 11.8899421 magnetization Broyden mixing: rms(total) = 0.20588E+01 rms(broyden)= 0.20497E+01 rms(prec ) = 0.23441E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7105.12546785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38892404 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01468844 eigenvalues EBANDS = -1310.88202460 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.00592120 eV energy without entropy = -65.02060964 energy(sigma->0) = -65.01081734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5080329E+01 (-0.1773056E+01) number of electron 75.9999900 magnetization augmentation part 11.2055724 magnetization Broyden mixing: rms(total) = 0.10973E+01 rms(broyden)= 0.10966E+01 rms(prec ) = 0.11573E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 1.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7192.86140123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29093342 PAW double counting = 6519.72754723 -6533.85969624 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1221.75116537 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.92559196 eV energy without entropy = -59.93718829 energy(sigma->0) = -59.92945740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) : 0.2701187E+00 (-0.9755213E-01) number of electron 75.9999899 magnetization augmentation part 11.1558439 magnetization Broyden mixing: rms(total) = 0.41616E+00 rms(broyden)= 0.41610E+00 rms(prec ) = 0.44992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 1.0760 1.7430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7207.64682994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35790716 PAW double counting = 8034.07211735 -8047.18898412 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1208.77787394 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65547322 eV energy without entropy = -59.66706959 energy(sigma->0) = -59.65933868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1121075E-01 (-0.1426085E-01) number of electron 75.9999899 magnetization augmentation part 11.1573163 magnetization Broyden mixing: rms(total) = 0.12977E+00 rms(broyden)= 0.12975E+00 rms(prec ) = 0.14558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 2.3473 1.1273 1.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7214.36479605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82033548 PAW double counting = 8837.68514219 -8850.15773749 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1203.15539687 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64426247 eV energy without entropy = -59.65585883 energy(sigma->0) = -59.64812792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.8253171E-02 (-0.2036749E-02) number of electron 75.9999900 magnetization augmentation part 11.1577531 magnetization Broyden mixing: rms(total) = 0.34052E-01 rms(broyden)= 0.33990E-01 rms(prec ) = 0.40655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 2.4150 1.4384 1.0261 0.8569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7218.72164392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09269438 PAW double counting = 9135.10833673 -9147.30720306 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1199.35289004 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65251564 eV energy without entropy = -59.66411201 energy(sigma->0) = -59.65638109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1565242E-02 (-0.4257044E-03) number of electron 75.9999900 magnetization augmentation part 11.1558503 magnetization Broyden mixing: rms(total) = 0.18746E-01 rms(broyden)= 0.18743E-01 rms(prec ) = 0.23667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 2.4213 1.7843 1.0171 1.0171 0.9842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7219.79215538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13723053 PAW double counting = 9121.86960403 -9134.04988794 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1198.34706239 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65408088 eV energy without entropy = -59.66567725 energy(sigma->0) = -59.65794634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 783 total energy-change (2. order) :-0.1650835E-02 (-0.1423104E-03) number of electron 75.9999899 magnetization augmentation part 11.1559175 magnetization Broyden mixing: rms(total) = 0.67638E-02 rms(broyden)= 0.67519E-02 rms(prec ) = 0.11419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.3825 2.2505 1.1500 1.0136 1.0195 1.0195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7220.45132559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15090701 PAW double counting = 9092.98789114 -9105.16086709 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.71052745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65573172 eV energy without entropy = -59.66732808 energy(sigma->0) = -59.65959717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 905 total energy-change (2. order) :-0.1340225E-02 (-0.3046703E-04) number of electron 75.9999899 magnetization augmentation part 11.1557832 magnetization Broyden mixing: rms(total) = 0.26725E-02 rms(broyden)= 0.26691E-02 rms(prec ) = 0.66146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5706 2.9379 2.4683 1.5317 1.1103 0.9887 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7220.98564051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16334209 PAW double counting = 9080.36966332 -9092.54185205 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.19077506 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65707194 eV energy without entropy = -59.66866831 energy(sigma->0) = -59.66093740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1369191E-02 (-0.1539322E-04) number of electron 75.9999899 magnetization augmentation part 11.1555825 magnetization Broyden mixing: rms(total) = 0.26004E-02 rms(broyden)= 0.25998E-02 rms(prec ) = 0.43774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 2.7887 2.4052 1.8490 1.1051 0.9978 0.9978 0.9847 0.9847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7221.50791571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17246705 PAW double counting = 9072.94171080 -9085.11378641 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.67910714 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65844113 eV energy without entropy = -59.67003750 energy(sigma->0) = -59.66230659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6859083E-03 (-0.6562102E-05) number of electron 75.9999899 magnetization augmentation part 11.1554585 magnetization Broyden mixing: rms(total) = 0.10517E-02 rms(broyden)= 0.10511E-02 rms(prec ) = 0.26712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5906 3.1634 2.3947 2.3947 1.3853 0.9696 0.9696 1.0722 1.0722 0.8935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7221.70016965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17409798 PAW double counting = 9079.12439677 -9091.29583148 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.48981093 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65912704 eV energy without entropy = -59.67072341 energy(sigma->0) = -59.66299250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5627146E-03 (-0.6597219E-05) number of electron 75.9999899 magnetization augmentation part 11.1555653 magnetization Broyden mixing: rms(total) = 0.76426E-03 rms(broyden)= 0.76323E-03 rms(prec ) = 0.13806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6823 4.1996 2.6313 2.3220 1.7168 0.9656 0.9656 0.8746 1.0387 1.0387 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7221.95675147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17507053 PAW double counting = 9080.67390528 -9092.84437805 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.23572633 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65968975 eV energy without entropy = -59.67128613 energy(sigma->0) = -59.66355521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1266025E-03 (-0.1267854E-05) number of electron 75.9999899 magnetization augmentation part 11.1555665 magnetization Broyden mixing: rms(total) = 0.46199E-03 rms(broyden)= 0.46172E-03 rms(prec ) = 0.88652E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7303 4.8833 2.8175 2.4280 1.8599 0.9648 0.9648 1.1484 1.1484 1.1407 0.9417 0.7357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7222.02800593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17513417 PAW double counting = 9080.22771066 -9092.39851056 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.16433497 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65981636 eV energy without entropy = -59.67141273 energy(sigma->0) = -59.66368181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1270470E-03 (-0.8500398E-06) number of electron 75.9999899 magnetization augmentation part 11.1555327 magnetization Broyden mixing: rms(total) = 0.29996E-03 rms(broyden)= 0.29970E-03 rms(prec ) = 0.52366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7972 5.8100 2.8155 2.4101 2.0213 1.3557 1.3557 0.9628 0.9628 1.0499 0.9705 0.9705 0.8816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7222.06121029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17517001 PAW double counting = 9080.51862242 -9092.68978677 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.13092906 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65994340 eV energy without entropy = -59.67153978 energy(sigma->0) = -59.66380886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.6393566E-04 (-0.3424947E-06) number of electron 75.9999899 magnetization augmentation part 11.1555305 magnetization Broyden mixing: rms(total) = 0.12987E-03 rms(broyden)= 0.12981E-03 rms(prec ) = 0.28778E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9336 6.8634 3.0974 2.7916 2.4856 1.7059 0.9631 0.9631 1.2340 1.2340 1.0387 1.0022 0.9549 0.8029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7222.07144966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17512971 PAW double counting = 9079.94840299 -9092.11969260 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.12058805 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66000734 eV energy without entropy = -59.67160371 energy(sigma->0) = -59.66387280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.4935458E-04 (-0.3305435E-06) number of electron 75.9999899 magnetization augmentation part 11.1555360 magnetization Broyden mixing: rms(total) = 0.12379E-03 rms(broyden)= 0.12373E-03 rms(prec ) = 0.16310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9218 7.2129 3.6317 2.6276 2.3665 1.8387 1.2304 1.2304 0.9669 0.9669 1.0694 1.0694 1.0341 0.8551 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7222.07418284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17496511 PAW double counting = 9079.58308098 -9091.75432713 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.11778308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66005669 eV energy without entropy = -59.67165307 energy(sigma->0) = -59.66392215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.8477192E-05 (-0.6738341E-07) number of electron 75.9999899 magnetization augmentation part 11.1555360 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1602.78409012 -Hartree energ DENC = -7222.07492530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17496110 PAW double counting = 9079.84900478 -9092.02019568 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.11710034 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66006517 eV energy without entropy = -59.67166155 energy(sigma->0) = -59.66393063 -------------------------------------------------------------------------------------------------------- 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 -95.6104 2 -95.8339 3 -75.1504 4 -85.5939 5 -85.5872 6 -85.7783 7 -85.7953 8 -85.8620 9 -86.1746 10 -85.7547 11 -87.3676 12 -87.2494 E-fermi : -6.4087 XC(G=0): -2.2076 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.1072 2.00000 2 -30.6261 2.00000 3 -30.4446 2.00000 4 -30.3010 2.00000 5 -29.8018 2.00000 6 -29.7310 2.00000 7 -29.6938 2.00000 8 -29.5354 2.00000 9 -26.9781 2.00000 10 -20.6010 2.00000 11 -14.7179 2.00000 12 -14.6155 2.00000 13 -13.9180 2.00000 14 -12.9931 2.00000 15 -12.6021 2.00000 16 -12.1889 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157.72638 150.89176 0.45021 0.58726 -4.29411 Kinetic 1577.27903 1657.10324 1634.77587 1.99693 3.07196 -13.31164 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.3486000 -13.0365190 -10.6613198 -0.9494847 0.2113842 0.4027501 in kB -14.9781150 -20.8868152 -17.0813249 -1.5212428 0.3386750 0.6452770 external PRESSURE = -17.6487517 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 ----------------------------------------------------------------------------------------------- 0.205E+02 -.440E+02 -.127E+02 -.208E+02 0.431E+02 0.127E+02 0.297E+00 0.100E+01 -.106E-02 0.888E-04 -.657E-04 -.526E-04 0.423E+02 0.162E+02 -.246E+02 -.434E+02 -.156E+02 0.250E+02 0.940E+00 0.163E+00 -.665E+00 0.588E-05 0.841E-04 -.125E-03 0.679E+02 -.174E+02 -.527E+02 -.806E+02 0.160E+02 0.595E+02 0.125E+02 0.815E+00 -.666E+01 -.259E-03 0.242E-04 0.634E-05 0.120E+02 -.229E+03 0.333E+03 -.704E+01 0.255E+03 -.376E+03 -.496E+01 -.256E+02 0.425E+02 0.355E-04 -.596E-04 0.248E-03 -.172E+03 -.221E+03 -.297E+03 0.199E+03 0.246E+03 0.331E+03 -.270E+02 -.253E+02 -.334E+02 -.949E-04 -.197E-03 -.497E-03 0.374E+03 -.118E+03 -.118E+03 -.423E+03 0.117E+03 0.132E+03 0.484E+02 0.805E+00 -.137E+02 0.481E-03 -.540E-03 -.188E-03 0.367E+03 0.584E+02 -.187E+03 -.411E+03 -.507E+02 0.208E+03 0.446E+02 -.772E+01 -.206E+02 0.229E-03 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0.001825 2.87073 4.24204 5.42056 -0.180247 0.788528 -0.244920 3.52458 5.86907 5.29693 -0.237777 -0.573044 0.092786 3.14912 8.30715 4.09338 -0.003408 -0.064089 -0.156888 3.85049 8.29863 6.51639 0.058862 -0.025548 0.152393 1.47750 7.46572 5.88042 -0.186216 -0.027286 0.079973 1.44734 4.50125 6.07672 0.040433 -0.037968 -0.053122 3.68756 3.24343 6.32496 0.256686 0.033335 0.161313 4.87689 5.95963 4.80119 0.073904 -0.114039 0.009501 2.68522 3.54171 4.00649 -0.073560 0.088937 0.024714 5.27823 3.44060 3.86768 0.126268 -0.140998 -0.056792 6.40064 3.35525 4.73968 0.090818 -0.000151 -0.010784 ----------------------------------------------------------------------------------- total drift: 0.027194 0.013725 -0.009146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6600651717 eV energy without entropy= -59.6716615450 energy(sigma->0) = -59.66393063 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.962 0.516 2.105 2 0.622 0.944 0.501 2.067 3 0.976 2.087 0.020 3.083 4 1.475 3.751 0.006 5.231 5 1.475 3.751 0.006 5.232 6 1.475 3.751 0.006 5.232 7 1.475 3.748 0.006 5.229 8 1.475 3.751 0.006 5.232 9 1.492 3.641 0.010 5.143 10 1.475 3.748 0.006 5.229 11 1.510 3.541 0.011 5.061 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.21 1.10 53.90 total amount of memory used by VASP MPI-rank0 241675. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1627. 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): 172.941 User time (sec): 171.420 System time (sec): 1.520 Elapsed time (sec): 173.297 Maximum memory used (kb): 910872. Average memory used (kb): N/A Minor page faults: 164031 Major page faults: 0 Voluntary context switches: 4443