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 2024.09.19 23:49:01 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 0.310 0.771 0.532- 4 1.57 6 1.58 5 1.59 3 1.88 2 0.337 0.356 0.524- 10 1.58 8 1.63 7 1.69 11 1.77 12 2.04 3 0.404 0.608 0.521- 9 1.37 1 1.88 4 0.317 0.853 0.398- 1 1.57 5 0.385 0.848 0.649- 1 1.59 6 0.163 0.735 0.576- 1 1.58 7 0.213 0.437 0.605- 2 1.69 8 0.334 0.233 0.632- 2 1.63 9 0.527 0.656 0.483- 3 1.37 10 0.259 0.307 0.396- 2 1.58 11 0.437 0.448 0.411- 2 1.77 12 0.538 0.321 0.521- 2 2.04 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) 0.310249940 0.770832780 0.531535190 0.336980300 0.356093270 0.524278960 0.404298480 0.607857340 0.520889180 0.316828880 0.853119460 0.398214230 0.384851680 0.847749120 0.649036190 0.162951370 0.734546150 0.576466900 0.213017600 0.436928900 0.604882100 0.334171240 0.233499030 0.631844320 0.527169190 0.655911390 0.482792870 0.259367160 0.307412350 0.395778740 0.436666420 0.448126940 0.410620200 0.537851480 0.320675080 0.520931840 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) 0.31024994 0.77083278 0.53153519 0.33698030 0.35609327 0.52427896 0.40429848 0.60785734 0.52088918 0.31682888 0.85311946 0.39821423 0.38485168 0.84774912 0.64903619 0.16295137 0.73454615 0.57646690 0.21301760 0.43692890 0.60488210 0.33417124 0.23349903 0.63184432 0.52716919 0.65591139 0.48279287 0.25936716 0.30741235 0.39577874 0.43666642 0.44812694 0.41062020 0.53785148 0.32067508 0.52093184 position of ions in cartesian coordinates (Angst): 3.10249940 7.70832780 5.31535190 3.36980300 3.56093270 5.24278960 4.04298480 6.07857340 5.20889180 3.16828880 8.53119460 3.98214230 3.84851680 8.47749120 6.49036190 1.62951370 7.34546150 5.76466900 2.13017600 4.36928900 6.04882100 3.34171240 2.33499030 6.31844320 5.27169190 6.55911390 4.82792870 2.59367160 3.07412350 3.95778740 4.36666420 4.48126940 4.10620200 5.37851480 3.20675080 5.20931840 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2271 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 : 904 total energy-change (2. order) : 0.7999856E+03 (-0.2576784E+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 = 1814.87928594 -Hartree energ DENC = -7324.38649381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91425363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00330165 eigenvalues EBANDS = -438.23863408 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 799.98558199 eV energy without entropy = 799.98228034 energy(sigma->0) = 799.98448144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6917109E+03 (-0.6739002E+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 = 1814.87928594 -Hartree energ DENC = -7324.38649381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91425363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00472178 eigenvalues EBANDS = -1129.95090746 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.27472874 eV energy without entropy = 108.27000696 energy(sigma->0) = 108.27315482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1683346E+03 (-0.1676913E+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 = 1814.87928594 -Hartree energ DENC = -7324.38649381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91425363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00736078 eigenvalues EBANDS = -1298.28811977 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.05984457 eV energy without entropy = -60.06720535 energy(sigma->0) = -60.06229816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.4928204E+01 (-0.4901920E+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 = 1814.87928594 -Hartree energ DENC = -7324.38649381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91425363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01169735 eigenvalues EBANDS = -1303.22065996 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.98804819 eV energy without entropy = -64.99974554 energy(sigma->0) = -64.99194731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.9660042E-01 (-0.9644736E-01) number of electron 75.9999835 magnetization augmentation part 12.0806083 magnetization Broyden mixing: rms(total) = 0.19408E+01 rms(broyden)= 0.19369E+01 rms(prec ) = 0.23746E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7324.38649381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.91425363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1303.31715952 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.08464861 eV energy without entropy = -65.09624510 energy(sigma->0) = -65.08851411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) : 0.4049908E+01 (-0.5459650E+01) number of electron 75.9999802 magnetization augmentation part 10.9185479 magnetization Broyden mixing: rms(total) = 0.18770E+01 rms(broyden)= 0.18700E+01 rms(prec ) = 0.24191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5230 0.5230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7427.46488734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73701396 PAW double counting = 6386.24705047 -6401.13512876 entropy T*S EENTRO = 0.01159733 eigenvalues EBANDS = -1200.04217634 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.03474095 eV energy without entropy = -61.04633828 energy(sigma->0) = -61.03860673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.9682192E+00 (-0.5541500E+01) number of electron 75.9999850 magnetization augmentation part 11.2804540 magnetization Broyden mixing: rms(total) = 0.93460E+00 rms(broyden)= 0.92564E+00 rms(prec ) = 0.11907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8316 1.3033 0.3599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7422.18046105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46444643 PAW double counting = 6805.96098035 -6819.72255586 entropy T*S EENTRO = 0.01159663 eigenvalues EBANDS = -1205.21231799 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.06652175 eV energy without entropy = -60.07811839 energy(sigma->0) = -60.07038730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 961 total energy-change (2. order) : 0.9720116E+00 (-0.1393955E+00) number of electron 75.9999847 magnetization augmentation part 11.1825951 magnetization Broyden mixing: rms(total) = 0.52645E+00 rms(broyden)= 0.52592E+00 rms(prec ) = 0.71508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 0.3820 1.0591 1.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7432.13546706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13424049 PAW double counting = 7668.91061631 -7681.89383185 entropy T*S EENTRO = 0.01160058 eigenvalues EBANDS = -1195.73345832 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09451013 eV energy without entropy = -59.10611071 energy(sigma->0) = -59.09837699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3472382E-01 (-0.7079317E+00) number of electron 75.9999810 magnetization augmentation part 10.9859681 magnetization Broyden mixing: rms(total) = 0.11018E+01 rms(broyden)= 0.10947E+01 rms(prec ) = 0.15249E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 1.8738 1.0623 0.4396 0.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7435.53547270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48033982 PAW double counting = 8371.67785860 -8383.72885230 entropy T*S EENTRO = 0.03321904 eigenvalues EBANDS = -1193.66811613 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12923395 eV energy without entropy = -59.16245299 energy(sigma->0) = -59.14030697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3481967E+00 (-0.1167490E+01) number of electron 75.9999844 magnetization augmentation part 11.1759913 magnetization Broyden mixing: rms(total) = 0.32302E+00 rms(broyden)= 0.30755E+00 rms(prec ) = 0.45669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 2.0711 1.3505 1.0876 0.3804 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7435.91746186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51854194 PAW double counting = 8353.00330463 -8365.03313297 entropy T*S EENTRO = 0.01535291 eigenvalues EBANDS = -1192.97943159 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78103721 eV energy without entropy = -58.79639012 energy(sigma->0) = -58.78615485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.8194417E-01 (-0.9396050E-02) number of electron 75.9999845 magnetization augmentation part 11.1686111 magnetization Broyden mixing: rms(total) = 0.33319E+00 rms(broyden)= 0.33260E+00 rms(prec ) = 0.48242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0941 2.0225 2.0225 0.9723 0.7553 0.3961 0.3961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.78422786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58158875 PAW double counting = 8408.86632636 -8420.78439326 entropy T*S EENTRO = 0.01761619 eigenvalues EBANDS = -1191.37168129 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86298139 eV energy without entropy = -58.88059757 energy(sigma->0) = -58.86885345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1122710E+00 (-0.1488126E-01) number of electron 75.9999842 magnetization augmentation part 11.1451883 magnetization Broyden mixing: rms(total) = 0.19678E+00 rms(broyden)= 0.19662E+00 rms(prec ) = 0.28104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 2.1225 2.1225 0.8850 0.8007 0.4044 0.4044 0.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.99679569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61047544 PAW double counting = 8390.91715693 -8402.77327236 entropy T*S EENTRO = 0.02487727 eigenvalues EBANDS = -1191.14494176 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75071043 eV energy without entropy = -58.77558770 energy(sigma->0) = -58.75900285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.7886318E-02 (-0.3887905E-02) number of electron 75.9999839 magnetization augmentation part 11.1370817 magnetization Broyden mixing: rms(total) = 0.12512E+00 rms(broyden)= 0.12490E+00 rms(prec ) = 0.17819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 2.4290 1.9826 0.9914 0.7756 0.3929 0.3929 0.5385 0.5385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.81002689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60171670 PAW double counting = 8384.57588995 -8396.40859072 entropy T*S EENTRO = 0.02616468 eigenvalues EBANDS = -1191.33976756 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.74282411 eV energy without entropy = -58.76898879 energy(sigma->0) = -58.75154567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1235542E-02 (-0.9655792E-03) number of electron 75.9999839 magnetization augmentation part 11.1309159 magnetization Broyden mixing: rms(total) = 0.95116E-01 rms(broyden)= 0.95002E-01 rms(prec ) = 0.13501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0428 2.5517 1.9380 0.9389 0.9389 1.0000 0.8157 0.3948 0.3948 0.4129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7438.00755246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61330476 PAW double counting = 8387.77679016 -8399.59679117 entropy T*S EENTRO = 0.02631952 eigenvalues EBANDS = -1191.16792018 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.74405965 eV energy without entropy = -58.77037917 energy(sigma->0) = -58.75283282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.4964639E-02 (-0.5546196E-03) number of electron 75.9999839 magnetization augmentation part 11.1341886 magnetization Broyden mixing: rms(total) = 0.10290E+00 rms(broyden)= 0.10289E+00 rms(prec ) = 0.14811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 2.6350 2.0750 2.0750 0.9591 0.9591 0.7859 0.7859 0.3926 0.3926 0.4811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.80309326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60851355 PAW double counting = 8384.74659195 -8396.55731409 entropy T*S EENTRO = 0.02667478 eigenvalues EBANDS = -1191.38218694 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.74902429 eV energy without entropy = -58.77569907 energy(sigma->0) = -58.75791588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 931 total energy-change (2. order) : 0.3750980E-02 (-0.6010381E-02) number of electron 75.9999837 magnetization augmentation part 11.1218317 magnetization Broyden mixing: rms(total) = 0.25772E-01 rms(broyden)= 0.24253E-01 rms(prec ) = 0.32598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 2.7450 2.2325 1.8629 0.9657 0.9657 0.7871 0.7871 0.3926 0.3926 0.4822 0.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.45284605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59972200 PAW double counting = 8374.93310544 -8386.74227002 entropy T*S EENTRO = 0.02952404 eigenvalues EBANDS = -1191.72429845 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.74527331 eV energy without entropy = -58.77479735 energy(sigma->0) = -58.75511466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.3691034E-02 (-0.4218574E-03) number of electron 75.9999837 magnetization augmentation part 11.1207794 magnetization Broyden mixing: rms(total) = 0.28573E-01 rms(broyden)= 0.28350E-01 rms(prec ) = 0.34421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 2.7481 2.2419 1.8710 0.9660 0.9660 0.7854 0.7854 0.3926 0.3926 0.4823 0.2003 0.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.42353837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59672057 PAW double counting = 8371.78324219 -8383.59091384 entropy T*S EENTRO = 0.02994108 eigenvalues EBANDS = -1191.75620570 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.74896434 eV energy without entropy = -58.77890542 energy(sigma->0) = -58.75894470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1741007E-03 (-0.1045777E-03) number of electron 75.9999837 magnetization augmentation part 11.1215989 magnetization Broyden mixing: rms(total) = 0.27379E-01 rms(broyden)= 0.27370E-01 rms(prec ) = 0.34104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 2.6814 2.3713 1.8885 0.9407 0.9788 0.9788 0.7826 0.7826 0.6159 0.6159 0.3926 0.3926 0.4684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.39631752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59606150 PAW double counting = 8371.65807720 -8383.46645554 entropy T*S EENTRO = 0.03017480 eigenvalues EBANDS = -1191.78246861 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.74913844 eV energy without entropy = -58.77931324 energy(sigma->0) = -58.75919671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1275613E-02 (-0.3703454E-03) number of electron 75.9999837 magnetization augmentation part 11.1231639 magnetization Broyden mixing: rms(total) = 0.34029E-01 rms(broyden)= 0.33968E-01 rms(prec ) = 0.43471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1483 2.6666 1.5029 1.5029 2.2899 1.9825 0.9979 0.9979 0.7740 0.7740 0.6688 0.6688 0.3927 0.3927 0.4647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.39018748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59570291 PAW double counting = 8372.39223463 -8384.20233488 entropy T*S EENTRO = 0.02982292 eigenvalues EBANDS = -1191.78744187 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75041406 eV energy without entropy = -58.78023697 energy(sigma->0) = -58.76035503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.1426758E-02 (-0.7064893E-04) number of electron 75.9999837 magnetization augmentation part 11.1243330 magnetization Broyden mixing: rms(total) = 0.44750E-01 rms(broyden)= 0.44741E-01 rms(prec ) = 0.56986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 3.3142 2.4285 1.5481 1.5481 1.8162 1.1436 1.1436 0.7983 0.7983 0.9113 0.9113 0.3927 0.3927 0.6480 0.4613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.41085053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59711213 PAW double counting = 8372.63902391 -8384.44912988 entropy T*S EENTRO = 0.02917219 eigenvalues EBANDS = -1191.76895835 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75184081 eV energy without entropy = -58.78101300 energy(sigma->0) = -58.76156488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 945 total energy-change (2. order) :-0.1043627E-03 (-0.8771349E-03) number of electron 75.9999837 magnetization augmentation part 11.1214199 magnetization Broyden mixing: rms(total) = 0.26812E-01 rms(broyden)= 0.26680E-01 rms(prec ) = 0.31972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2299 3.5602 1.5925 1.5925 2.3953 2.0007 1.3094 1.1391 1.1391 0.7929 0.7929 0.8387 0.3927 0.3927 0.6390 0.6390 0.4624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.22469674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58631848 PAW double counting = 8369.26793175 -8381.07867804 entropy T*S EENTRO = 0.03013295 eigenvalues EBANDS = -1191.94474330 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75194518 eV energy without entropy = -58.78207813 energy(sigma->0) = -58.76198950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6171074E-03 (-0.7559472E-03) number of electron 75.9999837 magnetization augmentation part 11.1208879 magnetization Broyden mixing: rms(total) = 0.18523E-01 rms(broyden)= 0.18195E-01 rms(prec ) = 0.21568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 4.0447 1.6561 1.6561 2.3229 2.3229 1.4268 1.0648 1.0648 0.7737 0.7737 0.7083 0.7083 0.3927 0.3927 0.7549 0.6412 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.09403835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57830015 PAW double counting = 8370.09174743 -8381.90148023 entropy T*S EENTRO = 0.03099601 eigenvalues EBANDS = -1192.06864281 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75132807 eV energy without entropy = -58.78232408 energy(sigma->0) = -58.76166007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.7523280E-03 (-0.7627680E-04) number of electron 75.9999837 magnetization augmentation part 11.1213960 magnetization Broyden mixing: rms(total) = 0.20880E-01 rms(broyden)= 0.20879E-01 rms(prec ) = 0.24649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 4.1636 1.6966 1.6966 2.4940 2.3343 1.6321 0.8903 0.8903 0.7802 0.7802 0.9747 0.9747 0.3927 0.3927 0.7333 0.7333 0.7202 0.4617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.05846890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57673061 PAW double counting = 8372.66501503 -8384.47327687 entropy T*S EENTRO = 0.03052228 eigenvalues EBANDS = -1192.10439227 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75208040 eV energy without entropy = -58.78260268 energy(sigma->0) = -58.76225449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3999336E-03 (-0.5227456E-04) number of electron 75.9999838 magnetization augmentation part 11.1227638 magnetization Broyden mixing: rms(total) = 0.18540E-01 rms(broyden)= 0.18519E-01 rms(prec ) = 0.25195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 5.7232 2.4267 2.4267 1.5791 1.5791 1.7216 1.3719 1.3719 1.1065 0.8304 0.8304 0.7579 0.7579 0.3927 0.3927 0.7729 0.7729 0.7005 0.4617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7437.05860012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57563694 PAW double counting = 8373.79185149 -8385.60238084 entropy T*S EENTRO = 0.02979894 eigenvalues EBANDS = -1192.10057646 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75248033 eV energy without entropy = -58.78227927 energy(sigma->0) = -58.76241331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) : 0.7788276E-03 (-0.4389811E-03) number of electron 75.9999838 magnetization augmentation part 11.1212189 magnetization Broyden mixing: rms(total) = 0.89515E-02 rms(broyden)= 0.87183E-02 rms(prec ) = 0.12309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 5.7313 2.4827 2.4827 1.5746 1.5746 1.6277 1.3920 1.3920 1.1125 0.8173 0.8173 0.7537 0.7537 0.3927 0.3927 0.7708 0.7708 0.6915 0.4617 0.1359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7436.98817374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57190719 PAW double counting = 8372.83731972 -8384.64898135 entropy T*S EENTRO = 0.03466830 eigenvalues EBANDS = -1192.17023135 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75170150 eV energy without entropy = -58.78636980 energy(sigma->0) = -58.76325760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3503781E-03 (-0.3507397E-04) number of electron 75.9999838 magnetization augmentation part 11.1211792 magnetization Broyden mixing: rms(total) = 0.74125E-02 rms(broyden)= 0.73961E-02 rms(prec ) = 0.10455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 5.7110 2.4935 2.4935 1.5726 1.5726 1.5861 1.4299 1.4299 1.1177 0.8402 0.8402 0.7693 0.7693 0.3927 0.3927 0.7646 0.7646 0.6927 0.4617 0.2785 0.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7436.98124610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57152284 PAW double counting = 8373.19808709 -8385.00946385 entropy T*S EENTRO = 0.03510314 eigenvalues EBANDS = -1192.17784472 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75205188 eV energy without entropy = -58.78715502 energy(sigma->0) = -58.76375293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 579 total energy-change (2. order) :-0.5734934E-04 (-0.1248847E-05) number of electron 75.9999838 magnetization augmentation part 11.1209332 magnetization Broyden mixing: rms(total) = 0.62528E-02 rms(broyden)= 0.62490E-02 rms(prec ) = 0.88213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 7.4396 2.7419 2.5554 2.5554 1.5595 1.5595 1.8345 1.8345 1.0667 1.0667 0.7935 0.7935 0.9047 0.9047 0.3927 0.3927 0.7694 0.6907 0.6907 0.4617 0.6528 0.6528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7436.98814775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57211949 PAW double counting = 8373.53435194 -8385.34643771 entropy T*S EENTRO = 0.03531516 eigenvalues EBANDS = -1192.17110009 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75210923 eV energy without entropy = -58.78742439 energy(sigma->0) = -58.76388095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.2093765E-03 (-0.2355247E-04) number of electron 75.9999838 magnetization augmentation part 11.1209034 magnetization Broyden mixing: rms(total) = 0.77974E-02 rms(broyden)= 0.77945E-02 rms(prec ) = 0.10069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 7.4358 2.7433 2.5518 2.5518 1.5595 1.5595 1.8341 1.8341 1.0672 1.0672 0.7935 0.7935 0.9045 0.9045 0.3927 0.3927 0.7696 0.6906 0.6906 0.4617 0.6530 0.6530 0.0052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7436.98703465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57334286 PAW double counting = 8374.85749635 -8386.67181727 entropy T*S EENTRO = 0.03495059 eigenvalues EBANDS = -1192.17104621 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75231861 eV energy without entropy = -58.78726920 energy(sigma->0) = -58.76396880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1060526E-04 (-0.4901362E-05) number of electron 75.9999838 magnetization augmentation part 11.1207228 magnetization Broyden mixing: rms(total) = 0.75378E-02 rms(broyden)= 0.75359E-02 rms(prec ) = 0.93266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 7.6206 2.7442 2.7442 2.6673 1.5573 1.5573 1.8745 1.8745 1.0392 1.0392 0.7957 0.7957 0.8899 0.8899 0.3927 0.3927 0.7672 0.6963 0.6963 0.4617 0.6910 0.6910 0.5294 0.5294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7436.97860325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57299657 PAW double counting = 8374.87570580 -8386.68969224 entropy T*S EENTRO = 0.03546949 eigenvalues EBANDS = -1192.17999532 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75232921 eV energy without entropy = -58.78779870 energy(sigma->0) = -58.76415238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.8114140E-05 (-0.3590317E-05) number of electron 75.9999838 magnetization augmentation part 11.1207228 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.87928594 -Hartree energ DENC = -7436.96404195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57240522 PAW double counting = 8374.85485158 -8386.66834672 entropy T*S EENTRO = 0.03623954 eigenvalues EBANDS = -1192.19521850 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.75232110 eV energy without entropy = -58.78856064 energy(sigma->0) = -58.76440095 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the 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---------------------------------------- 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 56.18717 3018.95889 -1260.27163 68.31113 -105.98524 -338.87709 Hartree 1888.69432 4774.18322 774.05531 -1.00058 -38.44456 -237.13774 E(xc) -406.53217 -407.00906 -407.62077 0.18899 -0.14769 -0.39706 Local -3015.48784 -8899.50482 -602.33170 -52.00094 141.03306 564.08257 n-local -306.32145 -309.77064 -301.83297 0.75720 0.17072 -0.53438 augment 148.80898 153.17839 150.34032 -1.18833 1.01974 1.60956 Kinetic 1598.15897 1640.87693 1615.60596 -13.80517 1.76205 15.11302 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.4133838 -9.0084560 -11.9768431 1.2622907 -0.5919166 3.8588820 in kB -26.2971514 -14.4331440 -19.1890265 2.0224135 -0.9483554 6.1826132 external PRESSURE = -19.9731073 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 ----------------------------------------------------------------------------------------------- 0.313E+02 -.245E+02 0.308E+01 -.321E+02 0.252E+02 -.307E+01 0.449E+00 -.108E+01 0.333E+00 0.763E-02 -.169E-01 -.141E-01 -.137E+02 0.262E+02 -.499E+02 0.398E+01 -.342E+02 0.482E+02 0.103E+02 0.667E+01 0.273E+01 -.216E-01 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0.380E+03 0.172E+03 0.253E+02 -.399E+03 -.223E+02 -.948E+01 0.189E+02 -.369E-01 0.422E-01 -.294E-01 -.405E+03 0.190E+03 -.683E+02 0.424E+03 -.195E+03 0.682E+02 -.210E+02 0.374E+01 0.804E+00 0.103E-02 0.219E-01 0.327E-02 ----------------------------------------------------------------------------------------------- -.173E+02 -.226E+01 0.948E+00 -.568E-13 0.142E-12 0.128E-12 0.174E+02 0.224E+01 -.100E+01 -.650E-01 0.297E-01 0.429E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.10250 7.70833 5.31535 -0.373045 -0.353880 0.324837 3.36980 3.56093 5.24279 0.548708 -1.315749 1.093286 4.04298 6.07857 5.20889 0.311481 1.160124 0.696869 3.16829 8.53119 3.98214 -0.011953 0.051871 -0.242277 3.84852 8.47749 6.49036 -0.092222 -0.341216 -0.329365 1.62951 7.34546 5.76467 0.274038 0.087837 -0.219234 2.13018 4.36929 6.04882 1.985543 0.293343 -1.087857 3.34171 2.33499 6.31844 0.341075 0.393394 -0.532740 5.27169 6.55911 4.82793 0.137827 0.002956 0.184824 2.59367 3.07412 3.95779 -0.614447 -0.915951 -0.455242 4.36666 4.48127 4.10620 -1.154944 1.697190 -0.205970 5.37851 3.20675 5.20932 -1.352061 -0.759919 0.772871 ----------------------------------------------------------------------------------- total drift: 0.016194 0.004931 -0.009344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.7523210987 eV energy without entropy= -58.7885606436 energy(sigma->0) = -58.76440095 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.633 0.926 0.478 2.036 2 0.582 0.813 0.429 1.824 3 1.093 1.774 0.027 2.894 4 1.477 3.744 0.007 5.228 5 1.478 3.734 0.006 5.218 6 1.478 3.738 0.006 5.222 7 1.477 3.716 0.005 5.197 8 1.476 3.737 0.005 5.218 9 1.497 3.629 0.014 5.141 10 1.474 3.763 0.006 5.244 11 1.503 3.641 0.005 5.149 12 1.491 3.624 0.002 5.117 -------------------------------------------------- tot 15.66 36.84 0.99 53.49 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 198.387 User time (sec): 197.343 System time (sec): 1.044 Elapsed time (sec): 198.562 Maximum memory used (kb): 925168. Average memory used (kb): N/A Minor page faults: 169442 Major page faults: 0 Voluntary context switches: 2828