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 02:20:58 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 0.302 0.745 0.540- 6 1.57 4 1.59 5 1.59 3 1.77 2 0.312 0.413 0.524- 8 1.58 10 1.60 7 1.61 3 1.81 11 1.99 3 0.372 0.584 0.523- 9 1.41 1 1.77 2 1.81 4 0.318 0.820 0.401- 1 1.59 5 0.385 0.821 0.652- 1 1.59 6 0.150 0.740 0.580- 1 1.57 7 0.179 0.462 0.602- 2 1.61 8 0.375 0.310 0.625- 2 1.58 9 0.508 0.613 0.500- 3 1.41 10 0.242 0.353 0.394- 2 1.60 11 0.475 0.384 0.415- 12 1.63 2 1.99 12 0.608 0.327 0.491- 11 1.63 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) 0.301617250 0.745203320 0.539826040 0.311787170 0.413350090 0.524277560 0.372411660 0.583724160 0.523359470 0.318024710 0.820452990 0.401257040 0.384525790 0.820884010 0.651813460 0.149609860 0.739843680 0.580327730 0.179435430 0.461623020 0.602382750 0.374547850 0.309908220 0.625481930 0.507797220 0.613496470 0.499533320 0.241576500 0.353290100 0.393581780 0.475430630 0.383702460 0.414542320 0.607639670 0.327273260 0.490887330 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) 0.30161725 0.74520332 0.53982604 0.31178717 0.41335009 0.52427756 0.37241166 0.58372416 0.52335947 0.31802471 0.82045299 0.40125704 0.38452579 0.82088401 0.65181346 0.14960986 0.73984368 0.58032773 0.17943543 0.46162302 0.60238275 0.37454785 0.30990822 0.62548193 0.50779722 0.61349647 0.49953332 0.24157650 0.35329010 0.39358178 0.47543063 0.38370246 0.41454232 0.60763967 0.32727326 0.49088733 position of ions in cartesian coordinates (Angst): 3.01617250 7.45203320 5.39826040 3.11787170 4.13350090 5.24277560 3.72411660 5.83724160 5.23359470 3.18024710 8.20452990 4.01257040 3.84525790 8.20884010 6.51813460 1.49609860 7.39843680 5.80327730 1.79435430 4.61623020 6.02382750 3.74547850 3.09908220 6.25481930 5.07797220 6.13496470 4.99533320 2.41576500 3.53290100 3.93581780 4.75430630 3.83702460 4.14542320 6.07639670 3.27273260 4.90887330 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 4057 (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 : 912 total energy-change (2. order) : 0.7942198E+03 (-0.2591198E+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 = 1901.48504970 -Hartree energ DENC = -7404.43203454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49371513 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00057783 eigenvalues EBANDS = -451.14133701 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.21983976 eV energy without entropy = 794.21926193 energy(sigma->0) = 794.21964715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6922902E+03 (-0.6729584E+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 = 1901.48504970 -Hartree energ DENC = -7404.43203454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49371513 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00167520 eigenvalues EBANDS = -1143.43261173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.92966241 eV energy without entropy = 101.92798721 energy(sigma->0) = 101.92910401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.1614336E+03 (-0.1609877E+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 = 1901.48504970 -Hartree energ DENC = -7404.43203454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49371513 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01045476 eigenvalues EBANDS = -1304.87502050 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50396679 eV energy without entropy = -59.51442155 energy(sigma->0) = -59.50745171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4503690E+01 (-0.4466454E+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 = 1901.48504970 -Hartree energ DENC = -7404.43203454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49371513 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162087 eigenvalues EBANDS = -1309.37987648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.00765666 eV energy without entropy = -64.01927753 energy(sigma->0) = -64.01153028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.9907125E-01 (-0.9890673E-01) number of electron 76.0000273 magnetization augmentation part 11.8376196 magnetization Broyden mixing: rms(total) = 0.20339E+01 rms(broyden)= 0.20250E+01 rms(prec ) = 0.23378E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7404.43203454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49371513 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1309.47892328 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.10672791 eV energy without entropy = -64.11832434 energy(sigma->0) = -64.11059339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2308034E+01 (-0.4896928E+01) number of electron 76.0000229 magnetization augmentation part 11.5104441 magnetization Broyden mixing: rms(total) = 0.17735E+01 rms(broyden)= 0.17657E+01 rms(prec ) = 0.24491E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5934 0.5934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7487.87259307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13254142 PAW double counting = 6463.46551841 -6477.46979934 entropy T*S EENTRO = 0.01159716 eigenvalues EBANDS = -1227.28351185 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.79869378 eV energy without entropy = -61.81029095 energy(sigma->0) = -61.80255950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.1203423E+01 (-0.6308226E+01) number of electron 76.0000247 magnetization augmentation part 11.0692065 magnetization Broyden mixing: rms(total) = 0.11214E+01 rms(broyden)= 0.11102E+01 rms(prec ) = 0.13216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 1.3825 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7503.78469578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23733258 PAW double counting = 6957.00395903 -6971.16456793 entropy T*S EENTRO = 0.02370806 eigenvalues EBANDS = -1211.12855979 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.59527035 eV energy without entropy = -60.61897841 energy(sigma->0) = -60.60317304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7394932E+00 (-0.1077841E+00) number of electron 76.0000251 magnetization augmentation part 11.0731146 magnetization Broyden mixing: rms(total) = 0.69342E+00 rms(broyden)= 0.69269E+00 rms(prec ) = 0.87831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 0.3705 0.8883 1.7966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7509.52174712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69349659 PAW double counting = 8068.59442458 -8081.71351384 entropy T*S EENTRO = 0.03059728 eigenvalues EBANDS = -1206.15658816 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.85577719 eV energy without entropy = -59.88637447 energy(sigma->0) = -59.86597628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.5783667E+00 (-0.1013343E+00) number of electron 76.0000245 magnetization augmentation part 11.0852159 magnetization Broyden mixing: rms(total) = 0.47095E+00 rms(broyden)= 0.47072E+00 rms(prec ) = 0.64710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 1.9934 0.9782 0.3489 0.6360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7511.76964951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95450473 PAW double counting = 8685.70381772 -8698.15224707 entropy T*S EENTRO = 0.01159795 eigenvalues EBANDS = -1204.24298773 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.27741044 eV energy without entropy = -59.28900839 energy(sigma->0) = -59.28127642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.2201492E+00 (-0.1336402E+00) number of electron 76.0000244 magnetization augmentation part 11.1698867 magnetization Broyden mixing: rms(total) = 0.20967E+00 rms(broyden)= 0.20261E+00 rms(prec ) = 0.27444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 2.0068 1.3039 0.3415 0.7151 0.6388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7512.70554005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98941125 PAW double counting = 8855.61572518 -8867.85361261 entropy T*S EENTRO = -0.00342859 eigenvalues EBANDS = -1203.31736992 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05726125 eV energy without entropy = -59.05383266 energy(sigma->0) = -59.05611839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.6667851E-01 (-0.5603232E-01) number of electron 76.0000249 magnetization augmentation part 11.1060261 magnetization Broyden mixing: rms(total) = 0.26704E+00 rms(broyden)= 0.26481E+00 rms(prec ) = 0.38496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0908 2.3430 1.6122 1.0812 0.3372 0.5855 0.5855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7512.83734137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97281173 PAW double counting = 8864.83070709 -8876.98571579 entropy T*S EENTRO = 0.04818375 eigenvalues EBANDS = -1203.37013865 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12393976 eV energy without entropy = -59.17212351 energy(sigma->0) = -59.14000101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1259224E+00 (-0.2700478E+00) number of electron 76.0000233 magnetization augmentation part 11.3149925 magnetization Broyden mixing: rms(total) = 0.95909E+00 rms(broyden)= 0.95144E+00 rms(prec ) = 0.13729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0160 2.0961 1.9827 1.0419 0.8529 0.5604 0.3504 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7513.37790277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00312488 PAW double counting = 8873.28832401 -8885.39158141 entropy T*S EENTRO = -0.00824010 eigenvalues EBANDS = -1202.98114029 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.24986220 eV energy without entropy = -59.24162210 energy(sigma->0) = -59.24711550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.2409118E+00 (-0.3847871E+00) number of electron 76.0000249 magnetization augmentation part 11.1034219 magnetization Broyden mixing: rms(total) = 0.29266E+00 rms(broyden)= 0.27358E+00 rms(prec ) = 0.39665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 2.4350 2.0328 1.0286 1.0286 0.8466 0.5824 0.3474 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7514.56769157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13746697 PAW double counting = 8869.88213430 -8881.99591761 entropy T*S EENTRO = 0.04864095 eigenvalues EBANDS = -1201.73113694 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00895040 eV energy without entropy = -59.05759135 energy(sigma->0) = -59.02516405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 764 total energy-change (2. order) :-0.8780721E-01 (-0.1010209E-01) number of electron 76.0000247 magnetization augmentation part 11.1339185 magnetization Broyden mixing: rms(total) = 0.91575E-01 rms(broyden)= 0.91546E-01 rms(prec ) = 0.13127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 2.4142 2.0250 1.0262 0.9043 0.9043 0.5627 0.3503 0.3795 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7514.93650954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08446541 PAW double counting = 8867.97643930 -8880.07248698 entropy T*S EENTRO = 0.02214791 eigenvalues EBANDS = -1201.38836719 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09675761 eV energy without entropy = -59.11890552 energy(sigma->0) = -59.10414025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2725400E-02 (-0.1617041E-02) number of electron 76.0000245 magnetization augmentation part 11.1480061 magnetization Broyden mixing: rms(total) = 0.12065E-01 rms(broyden)= 0.84041E-02 rms(prec ) = 0.12539E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0335 2.5385 2.0425 0.8948 0.8948 1.1496 0.9083 0.7617 0.5881 0.3478 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7514.98384455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08497082 PAW double counting = 8867.17305735 -8879.26492907 entropy T*S EENTRO = 0.01000635 eigenvalues EBANDS = -1201.33084660 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09403221 eV energy without entropy = -59.10403856 energy(sigma->0) = -59.09736766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.5431444E-02 (-0.3781167E-03) number of electron 76.0000245 magnetization augmentation part 11.1557396 magnetization Broyden mixing: rms(total) = 0.42912E-01 rms(broyden)= 0.42446E-01 rms(prec ) = 0.61895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 2.5407 2.5407 1.5560 0.9981 0.9981 1.0229 0.8428 0.7564 0.5931 0.3478 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.10485478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08413175 PAW double counting = 8865.34046556 -8877.42069880 entropy T*S EENTRO = 0.00402003 eigenvalues EBANDS = -1201.22008089 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09946365 eV energy without entropy = -59.10348368 energy(sigma->0) = -59.10080366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.3659612E-03 (-0.1887397E-03) number of electron 76.0000245 magnetization augmentation part 11.1506449 magnetization Broyden mixing: rms(total) = 0.13889E-01 rms(broyden)= 0.13773E-01 rms(prec ) = 0.20385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 2.3849 2.3849 1.9435 1.2255 1.0515 1.0515 0.8809 0.8809 0.6526 0.6068 0.3478 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.25603359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08516490 PAW double counting = 8861.80023531 -8873.87361744 entropy T*S EENTRO = 0.00698621 eigenvalues EBANDS = -1201.08011847 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09982961 eV energy without entropy = -59.10681582 energy(sigma->0) = -59.10215835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1471528E-02 (-0.1920544E-03) number of electron 76.0000245 magnetization augmentation part 11.1558832 magnetization Broyden mixing: rms(total) = 0.45570E-01 rms(broyden)= 0.45475E-01 rms(prec ) = 0.65940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1390 2.4863 2.4863 1.8927 1.3269 1.0864 1.0864 0.8850 0.8850 0.8245 0.6893 0.6024 0.3478 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.30125196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08393439 PAW double counting = 8862.80748452 -8874.87987003 entropy T*S EENTRO = 0.00324125 eigenvalues EBANDS = -1201.03239279 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10130114 eV energy without entropy = -59.10454239 energy(sigma->0) = -59.10238156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.9967887E-03 (-0.2979353E-03) number of electron 76.0000245 magnetization augmentation part 11.1491058 magnetization Broyden mixing: rms(total) = 0.65844E-02 rms(broyden)= 0.54906E-02 rms(prec ) = 0.80639E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2046 2.7086 2.7086 1.8953 1.4832 1.4832 1.0311 1.0311 0.9261 0.8991 0.8991 0.6210 0.6210 0.3478 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.35601511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08512789 PAW double counting = 8863.03808660 -8875.11175451 entropy T*S EENTRO = 0.00825353 eigenvalues EBANDS = -1200.98155623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10030435 eV energy without entropy = -59.10855788 energy(sigma->0) = -59.10305553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1339124E-02 (-0.8070396E-05) number of electron 76.0000245 magnetization augmentation part 11.1486141 magnetization Broyden mixing: rms(total) = 0.27359E-02 rms(broyden)= 0.25468E-02 rms(prec ) = 0.38868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 3.6855 2.5347 1.7623 1.7623 1.3951 1.3951 1.0126 1.0126 0.8698 0.8698 0.8398 0.3478 0.6410 0.6128 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.42255315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08552907 PAW double counting = 8863.12839150 -8875.20383778 entropy T*S EENTRO = 0.00864687 eigenvalues EBANDS = -1200.91537346 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10164348 eV energy without entropy = -59.11029034 energy(sigma->0) = -59.10452577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.2680903E-03 (-0.1152332E-04) number of electron 76.0000245 magnetization augmentation part 11.1474171 magnetization Broyden mixing: rms(total) = 0.50606E-02 rms(broyden)= 0.49647E-02 rms(prec ) = 0.71351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 4.8786 2.3520 2.1333 2.1333 1.5648 1.1740 1.1740 1.0882 0.9352 0.9352 0.3478 0.8362 0.8362 0.6196 0.6302 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.44170843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08494664 PAW double counting = 8863.04460403 -8875.12071358 entropy T*S EENTRO = 0.00960404 eigenvalues EBANDS = -1200.89619774 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10191157 eV energy without entropy = -59.11151560 energy(sigma->0) = -59.10511291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.9190800E-04 (-0.9332795E-05) number of electron 76.0000245 magnetization augmentation part 11.1485455 magnetization Broyden mixing: rms(total) = 0.19995E-02 rms(broyden)= 0.19304E-02 rms(prec ) = 0.28496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 5.9423 2.5837 2.5837 1.9563 1.9563 1.1896 1.1896 1.0732 1.0732 0.9460 0.9460 0.8231 0.8231 0.6235 0.6235 0.3478 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.45109186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08479534 PAW double counting = 8863.21508683 -8875.29163988 entropy T*S EENTRO = 0.00873198 eigenvalues EBANDS = -1200.88543938 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10200348 eV energy without entropy = -59.11073546 energy(sigma->0) = -59.10491414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.5866414E-04 (-0.4557245E-06) number of electron 76.0000245 magnetization augmentation part 11.1485396 magnetization Broyden mixing: rms(total) = 0.19257E-02 rms(broyden)= 0.19233E-02 rms(prec ) = 0.27838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5224 6.8878 2.8336 2.2727 2.2727 1.6681 1.6681 0.2086 0.3478 1.0650 1.0650 1.0750 1.0750 1.0118 1.0118 0.8470 0.8470 0.6232 0.6232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.45108297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08454126 PAW double counting = 8863.38353890 -8875.46019073 entropy T*S EENTRO = 0.00873786 eigenvalues EBANDS = -1200.88515994 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10206214 eV energy without entropy = -59.11080000 energy(sigma->0) = -59.10497476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.2226712E-04 (-0.5628290E-06) number of electron 76.0000245 magnetization augmentation part 11.1483010 magnetization Broyden mixing: rms(total) = 0.48915E-03 rms(broyden)= 0.47052E-03 rms(prec ) = 0.68373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5746 7.2616 3.1404 2.5403 2.2772 1.8533 1.8533 0.2086 0.3478 1.2413 1.2413 1.0480 1.0480 0.9813 0.9813 0.6233 0.6233 0.8586 0.8586 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.45035605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08440649 PAW double counting = 8863.31114465 -8875.38768115 entropy T*S EENTRO = 0.00891609 eigenvalues EBANDS = -1200.88606792 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10208441 eV energy without entropy = -59.11100050 energy(sigma->0) = -59.10505644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.1473497E-04 (-0.1832447E-06) number of electron 76.0000245 magnetization augmentation part 11.1481761 magnetization Broyden mixing: rms(total) = 0.30849E-03 rms(broyden)= 0.29009E-03 rms(prec ) = 0.41856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6228 7.5977 3.7727 2.4811 2.3065 2.3065 2.0004 0.2086 0.3478 1.1713 1.1713 1.0466 1.0466 1.1940 0.6233 0.6233 0.9516 0.9516 0.8700 0.8700 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.45010510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08439150 PAW double counting = 8863.25582747 -8875.33229313 entropy T*S EENTRO = 0.00901067 eigenvalues EBANDS = -1200.88648404 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10209914 eV energy without entropy = -59.11110981 energy(sigma->0) = -59.10510270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 479 total energy-change (2. order) :-0.5527995E-05 (-0.3690807E-07) number of electron 76.0000245 magnetization augmentation part 11.1481761 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1901.48504970 -Hartree energ DENC = -7515.45071306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08442552 PAW double counting = 8863.26607016 -8875.34254542 entropy T*S EENTRO = 0.00902052 eigenvalues EBANDS = -1200.88591587 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10210467 eV energy without entropy = -59.11112519 energy(sigma->0) = -59.10511151 -------------------------------------------------------------------------------------------------------- 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 -96.2372 2 -95.8814 3 -76.3497 4 -86.0732 5 -86.0550 6 -86.1696 7 -85.1264 8 -85.5141 9 -87.2481 10 -85.5538 11 -87.1264 12 -85.9221 E-fermi : -7.1009 XC(G=0): -2.1785 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8551 2.00000 2 -31.0492 2.00000 3 -30.7507 2.00000 4 -30.1097 2.00000 5 -30.0549 2.00000 6 -30.0241 2.00000 7 -29.5614 2.00000 8 -29.1021 2.00000 9 -27.5239 2.00000 10 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604.12355 -257.09346 517.29082 n-local -300.72955 -309.88048 -309.16358 -2.60056 -1.84971 4.58057 augment 143.91767 156.11900 152.21013 1.85241 1.81814 -3.11342 Kinetic 1577.27087 1651.55681 1639.02127 7.26795 8.36609 -12.36694 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4520875 -11.9366302 -11.1162907 -0.2920055 -0.2026665 -0.4041708 in kB -16.7460977 -19.1245982 -17.8102690 -0.4678446 -0.3247077 -0.6475533 external PRESSURE = -17.8936550 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 ----------------------------------------------------------------------------------------------- 0.318E+02 -.541E+02 -.765E+01 -.323E+02 0.547E+02 0.779E+01 0.518E+00 -.332E+00 -.119E+00 -.121E-02 0.255E-02 0.120E-03 0.323E+02 0.289E+02 -.441E+01 -.377E+02 -.298E+02 0.809E+01 0.528E+01 0.116E+01 -.373E+01 0.122E-02 -.368E-02 -.140E-02 0.721E+02 -.248E+02 -.280E+02 -.870E+02 0.183E+02 0.333E+02 0.149E+02 0.631E+01 -.526E+01 0.204E-03 -.238E-02 -.121E-02 0.160E+02 -.235E+03 0.343E+03 -.108E+02 0.259E+03 -.387E+03 -.513E+01 -.241E+02 0.440E+02 -.296E-03 0.303E-02 -.149E-02 -.151E+03 -.238E+03 -.310E+03 0.178E+03 0.262E+03 0.346E+03 -.263E+02 -.243E+02 -.357E+02 0.397E-03 0.320E-02 0.130E-02 0.387E+03 -.124E+03 -.108E+03 -.437E+03 0.122E+03 0.122E+03 0.500E+02 0.170E+01 -.136E+02 -.240E-02 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----------------------------------------------------------------------------------- 3.01617 7.45203 5.39826 0.097200 0.222148 0.016346 3.11787 4.13350 5.24278 -0.137894 0.234397 -0.051216 3.72412 5.83724 5.23359 -0.083496 -0.154314 0.027506 3.18025 8.20453 4.01257 0.009127 -0.051262 0.119452 3.84526 8.20884 6.51813 -0.090116 -0.073705 -0.139420 1.49610 7.39844 5.80328 -0.032720 -0.092743 -0.037207 1.79435 4.61623 6.02383 -0.153095 0.110854 0.110323 3.74548 3.09908 6.25482 0.063758 -0.174569 0.255875 5.07797 6.13496 4.99533 0.151398 -0.060680 0.004349 2.41577 3.53290 3.93582 0.240728 0.011017 -0.081408 4.75431 3.83702 4.14542 0.043532 -0.079736 -0.059251 6.07640 3.27273 4.90887 -0.108421 0.108592 -0.165349 ----------------------------------------------------------------------------------- total drift: 0.016701 -0.021293 -0.009731 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.1021046708 eV energy without entropy= -59.1111251869 energy(sigma->0) = -59.10511151 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.947 0.501 2.073 2 0.603 0.912 0.494 2.009 3 0.999 2.023 0.023 3.046 4 1.476 3.745 0.006 5.227 5 1.476 3.745 0.006 5.227 6 1.476 3.747 0.006 5.230 7 1.474 3.753 0.006 5.232 8 1.475 3.754 0.006 5.236 9 1.495 3.635 0.012 5.142 10 1.476 3.742 0.006 5.224 11 1.504 3.576 0.005 5.085 12 1.511 3.518 0.004 5.032 -------------------------------------------------- tot 15.59 37.10 1.08 53.76 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 193.329 User time (sec): 192.369 System time (sec): 0.960 Elapsed time (sec): 193.460 Maximum memory used (kb): 914936. Average memory used (kb): N/A Minor page faults: 191565 Major page faults: 0 Voluntary context switches: 2959