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 02:45:16 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 0.305 0.770 0.539- 6 1.57 4 1.58 5 1.59 3 1.88 2 0.332 0.349 0.509- 8 1.59 10 1.60 7 1.63 11 1.66 3 0.419 0.621 0.553- 9 1.35 1 1.88 4 0.315 0.838 0.396- 1 1.58 5 0.376 0.853 0.654- 1 1.59 6 0.155 0.740 0.575- 1 1.57 7 0.231 0.457 0.577- 2 1.63 8 0.354 0.251 0.631- 2 1.59 9 0.533 0.662 0.494- 3 1.35 10 0.239 0.275 0.401- 2 1.60 11 0.413 0.455 0.410- 2 1.66 12 0.552 0.302 0.508- 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) 0.305004480 0.769593410 0.538798420 0.332357960 0.348889970 0.508786250 0.418545150 0.620859920 0.552989450 0.315309040 0.837960910 0.396465980 0.375551690 0.853211770 0.653814130 0.155189590 0.739953240 0.574689590 0.230793360 0.456728070 0.577060320 0.354431630 0.250905710 0.631488330 0.533190320 0.662307210 0.493869120 0.239263970 0.275123260 0.401214080 0.413117410 0.454810920 0.410025790 0.551649130 0.302407390 0.508069290 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) 0.30500448 0.76959341 0.53879842 0.33235796 0.34888997 0.50878625 0.41854515 0.62085992 0.55298945 0.31530904 0.83796091 0.39646598 0.37555169 0.85321177 0.65381413 0.15518959 0.73995324 0.57468959 0.23079336 0.45672807 0.57706032 0.35443163 0.25090571 0.63148833 0.53319032 0.66230721 0.49386912 0.23926397 0.27512326 0.40121408 0.41311741 0.45481092 0.41002579 0.55164913 0.30240739 0.50806929 position of ions in cartesian coordinates (Angst): 3.05004480 7.69593410 5.38798420 3.32357960 3.48889970 5.08786250 4.18545150 6.20859920 5.52989450 3.15309040 8.37960910 3.96465980 3.75551690 8.53211770 6.53814130 1.55189590 7.39953240 5.74689590 2.30793360 4.56728070 5.77060320 3.54431630 2.50905710 6.31488330 5.33190320 6.62307210 4.93869120 2.39263970 2.75123260 4.01214080 4.13117410 4.54810920 4.10025790 5.51649130 3.02407390 5.08069290 -------------------------------------------------------------------------------------------------------- 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 2277 Maximum index for augmentation-charges 4053 (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) : 0.7890102E+03 (-0.2591743E+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 = 1736.57901966 -Hartree energ DENC = -7241.37251528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79643252 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00036633 eigenvalues EBANDS = -453.80694464 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 789.01022724 eV energy without entropy = 789.00986092 energy(sigma->0) = 789.01010513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6886740E+03 (-0.6718733E+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 = 1736.57901966 -Hartree energ DENC = -7241.37251528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79643252 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00323080 eigenvalues EBANDS = -1142.48384581 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.33619055 eV energy without entropy = 100.33295975 energy(sigma->0) = 100.33511361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1621922E+03 (-0.1616465E+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 = 1736.57901966 -Hartree energ DENC = -7241.37251528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79643252 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00596960 eigenvalues EBANDS = -1304.67880925 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85603408 eV energy without entropy = -61.86200369 energy(sigma->0) = -61.85802395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.4496502E+01 (-0.4470447E+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 = 1736.57901966 -Hartree energ DENC = -7241.37251528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79643252 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162623 eigenvalues EBANDS = -1309.18096812 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.35253633 eV energy without entropy = -66.36416256 energy(sigma->0) = -66.35641174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.8182104E-01 (-0.8169928E-01) number of electron 75.9999814 magnetization augmentation part 12.0743278 magnetization Broyden mixing: rms(total) = 0.19908E+01 rms(broyden)= 0.19872E+01 rms(prec ) = 0.24181E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7241.37251528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79643252 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1309.26275929 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.43435737 eV energy without entropy = -66.44595373 energy(sigma->0) = -66.43822282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.4236808E+01 (-0.5450231E+01) number of electron 75.9999817 magnetization augmentation part 10.9689822 magnetization Broyden mixing: rms(total) = 0.21699E+01 rms(broyden)= 0.21619E+01 rms(prec ) = 0.28581E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4618 0.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7342.57086361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60379700 PAW double counting = 6461.45295204 -6476.34396686 entropy T*S EENTRO = 0.01789084 eigenvalues EBANDS = -1207.66888261 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.19754974 eV energy without entropy = -62.21544059 energy(sigma->0) = -62.20351336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.5310795E+00 (-0.8226800E+01) number of electron 75.9999822 magnetization augmentation part 11.2835517 magnetization Broyden mixing: rms(total) = 0.10269E+01 rms(broyden)= 0.10157E+01 rms(prec ) = 0.13163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8090 1.3025 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7340.79101463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44232707 PAW double counting = 6854.43879136 -6868.41685982 entropy T*S EENTRO = 0.01159671 eigenvalues EBANDS = -1209.66283439 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.66647024 eV energy without entropy = -61.67806695 energy(sigma->0) = -61.67033581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 942 total energy-change (2. order) : 0.1106926E+01 (-0.1067610E+00) number of electron 75.9999822 magnetization augmentation part 11.2061434 magnetization Broyden mixing: rms(total) = 0.64642E+00 rms(broyden)= 0.64565E+00 rms(prec ) = 0.91047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 0.3372 1.0087 1.9999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7350.95290147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11734682 PAW double counting = 7830.66103028 -7843.82447226 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1199.88366776 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.55954437 eV energy without entropy = -60.57114095 energy(sigma->0) = -60.56340990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.6400550E+00 (-0.4599600E+00) number of electron 75.9999803 magnetization augmentation part 11.0118590 magnetization Broyden mixing: rms(total) = 0.13300E+01 rms(broyden)= 0.13239E+01 rms(prec ) = 0.19436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8535 1.9592 1.0165 0.3304 0.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.03075796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55517180 PAW double counting = 8670.68504332 -8682.88564566 entropy T*S EENTRO = -0.09653932 eigenvalues EBANDS = -1196.45828496 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.91948934 eV energy without entropy = -59.82295002 energy(sigma->0) = -59.88730957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.2307117E+00 (-0.5375954E+00) number of electron 75.9999821 magnetization augmentation part 11.1810591 magnetization Broyden mixing: rms(total) = 0.34387E+00 rms(broyden)= 0.32734E+00 rms(prec ) = 0.52222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9027 2.0068 1.1318 0.8772 0.3191 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.10363447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56202236 PAW double counting = 8633.98985874 -8646.20443991 entropy T*S EENTRO = 0.04023472 eigenvalues EBANDS = -1196.28434257 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68877768 eV energy without entropy = -59.72901240 energy(sigma->0) = -59.70218925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) : 0.3107198E-01 (-0.1574331E-01) number of electron 75.9999821 magnetization augmentation part 11.1467845 magnetization Broyden mixing: rms(total) = 0.10888E+00 rms(broyden)= 0.10787E+00 rms(prec ) = 0.16376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 1.6824 1.6824 0.9218 0.9218 0.3193 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.57877135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56953018 PAW double counting = 8696.50168156 -8708.58476237 entropy T*S EENTRO = -0.00186827 eigenvalues EBANDS = -1195.87503890 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65770570 eV energy without entropy = -59.65583742 energy(sigma->0) = -59.65708294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1278485E+00 (-0.4529549E-01) number of electron 75.9999821 magnetization augmentation part 11.1972699 magnetization Broyden mixing: rms(total) = 0.38474E+00 rms(broyden)= 0.38394E+00 rms(prec ) = 0.58996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 2.0012 1.8017 1.0958 0.7117 0.7117 0.3194 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.46785433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55271910 PAW double counting = 8678.38356531 -8690.40226580 entropy T*S EENTRO = 0.03522983 eigenvalues EBANDS = -1196.19847173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.78555417 eV energy without entropy = -59.82078400 energy(sigma->0) = -59.79729745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.1107102E+00 (-0.6618268E-02) number of electron 75.9999821 magnetization augmentation part 11.1834656 magnetization Broyden mixing: rms(total) = 0.35529E+00 rms(broyden)= 0.35522E+00 rms(prec ) = 0.53990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9887 2.4350 1.9160 1.0740 0.7408 0.7408 0.3198 0.1699 0.5136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7356.47425250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63726603 PAW double counting = 8698.35393393 -8710.35874825 entropy T*S EENTRO = 0.05040254 eigenvalues EBANDS = -1195.19496916 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67484395 eV energy without entropy = -59.72524650 energy(sigma->0) = -59.69164480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1710275E-01 (-0.4284763E-01) number of electron 75.9999821 magnetization augmentation part 11.0933748 magnetization Broyden mixing: rms(total) = 0.47424E+00 rms(broyden)= 0.46885E+00 rms(prec ) = 0.66080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8960 2.3614 1.9409 1.0225 0.8023 0.8023 0.5550 0.3194 0.1699 0.0907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7356.63267179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66910076 PAW double counting = 8702.88618825 -8714.86213245 entropy T*S EENTRO = -0.07487174 eigenvalues EBANDS = -1194.95487769 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65774120 eV energy without entropy = -59.58286946 energy(sigma->0) = -59.63278396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.3576056E-01 (-0.8452975E-02) number of electron 75.9999821 magnetization augmentation part 11.1278476 magnetization Broyden mixing: rms(total) = 0.16173E+00 rms(broyden)= 0.16102E+00 rms(prec ) = 0.20716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 2.4903 2.0073 1.3518 1.0276 0.8771 0.5691 0.5691 0.3191 0.1702 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7356.55755005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66794956 PAW double counting = 8697.84664491 -8709.82761184 entropy T*S EENTRO = -0.04237897 eigenvalues EBANDS = -1195.02055770 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62198064 eV energy without entropy = -59.57960168 energy(sigma->0) = -59.60785432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) :-0.2021795E-01 (-0.5137616E-02) number of electron 75.9999821 magnetization augmentation part 11.1595903 magnetization Broyden mixing: rms(total) = 0.15046E+00 rms(broyden)= 0.14788E+00 rms(prec ) = 0.22666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9791 2.4088 2.4088 1.4650 0.9980 0.9980 0.6246 0.6246 0.5570 0.3190 0.1702 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7356.41201693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64575773 PAW double counting = 8685.66836907 -8697.65210306 entropy T*S EENTRO = 0.00111758 eigenvalues EBANDS = -1195.20484642 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64219859 eV energy without entropy = -59.64331617 energy(sigma->0) = -59.64257112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2454858E-01 (-0.1173726E-02) number of electron 75.9999821 magnetization augmentation part 11.1731508 magnetization Broyden mixing: rms(total) = 0.25819E+00 rms(broyden)= 0.25774E+00 rms(prec ) = 0.38720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 2.7199 2.3522 1.5121 1.1000 1.1000 0.6068 0.6068 0.6357 0.6357 0.3191 0.1702 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7356.18895796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62509056 PAW double counting = 8678.47257081 -8690.45987086 entropy T*S EENTRO = 0.02397971 eigenvalues EBANDS = -1195.45108289 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66674718 eV energy without entropy = -59.69072688 energy(sigma->0) = -59.67474041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) : 0.2140113E-01 (-0.1706696E-02) number of electron 75.9999820 magnetization augmentation part 11.1538334 magnetization Broyden mixing: rms(total) = 0.95860E-01 rms(broyden)= 0.95318E-01 rms(prec ) = 0.14192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 2.8250 2.3546 1.3916 1.1592 1.1592 0.5985 0.5985 0.6213 0.6213 0.5961 0.3191 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7356.06796600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62883343 PAW double counting = 8680.23274048 -8692.21767210 entropy T*S EENTRO = -0.01498266 eigenvalues EBANDS = -1195.51782265 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64534605 eV energy without entropy = -59.63036339 energy(sigma->0) = -59.64035183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.7531021E-02 (-0.1661180E-03) number of electron 75.9999819 magnetization augmentation part 11.1491928 magnetization Broyden mixing: rms(total) = 0.49321E-01 rms(broyden)= 0.48978E-01 rms(prec ) = 0.71798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 3.0812 2.5557 2.1407 1.4557 1.4557 0.9408 0.9408 0.9603 0.6175 0.6175 0.6354 0.3191 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.95218412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61915138 PAW double counting = 8680.83148038 -8692.81243014 entropy T*S EENTRO = -0.02472628 eigenvalues EBANDS = -1195.62569175 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65287707 eV energy without entropy = -59.62815079 energy(sigma->0) = -59.64463498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.5982363E-02 (-0.6789934E-03) number of electron 75.9999819 magnetization augmentation part 11.1394655 magnetization Broyden mixing: rms(total) = 0.43328E-01 rms(broyden)= 0.42473E-01 rms(prec ) = 0.63977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 3.9249 3.0673 2.1933 1.4760 1.4760 0.8807 0.8807 0.7382 0.7382 0.6277 0.6277 0.6564 0.3191 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.72038159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60937474 PAW double counting = 8687.34797888 -8699.32641282 entropy T*S EENTRO = -0.04012431 eigenvalues EBANDS = -1195.84081778 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65885944 eV energy without entropy = -59.61873512 energy(sigma->0) = -59.64548467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1371964E-02 (-0.1153339E-03) number of electron 75.9999819 magnetization augmentation part 11.1442679 magnetization Broyden mixing: rms(total) = 0.91129E-02 rms(broyden)= 0.88803E-02 rms(prec ) = 0.10854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 4.9173 2.6891 2.1252 1.2649 1.2649 0.9529 0.9529 0.9856 0.9230 0.6172 0.6172 0.6232 0.6232 0.3191 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.70778493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60762417 PAW double counting = 8688.32226469 -8700.30158869 entropy T*S EENTRO = -0.03081015 eigenvalues EBANDS = -1195.86145993 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66023140 eV energy without entropy = -59.62942125 energy(sigma->0) = -59.64996135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.5156748E-03 (-0.2068942E-04) number of electron 75.9999819 magnetization augmentation part 11.1421015 magnetization Broyden mixing: rms(total) = 0.16395E-01 rms(broyden)= 0.16363E-01 rms(prec ) = 0.23976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2218 4.9335 2.8711 2.1487 1.2550 1.2550 1.3619 1.0268 1.0268 0.8609 0.8609 0.6170 0.6170 0.6256 0.6256 0.3191 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.72622682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60845298 PAW double counting = 8687.86913619 -8699.84898070 entropy T*S EENTRO = -0.03472785 eigenvalues EBANDS = -1195.83992432 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66074707 eV energy without entropy = -59.62601923 energy(sigma->0) = -59.64917113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.3714059E-03 (-0.1289480E-04) number of electron 75.9999819 magnetization augmentation part 11.1423228 magnetization Broyden mixing: rms(total) = 0.11082E-01 rms(broyden)= 0.11071E-01 rms(prec ) = 0.16479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 5.2377 2.6846 2.2912 1.3318 1.3318 1.3238 1.3238 1.0742 0.9242 0.9242 0.6164 0.6164 0.6944 0.6944 0.6336 0.3191 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.75126351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60943433 PAW double counting = 8687.73607121 -8699.71683903 entropy T*S EENTRO = -0.03370663 eigenvalues EBANDS = -1195.81633830 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66111848 eV energy without entropy = -59.62741185 energy(sigma->0) = -59.64988294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2662590E-03 (-0.2719566E-05) number of electron 75.9999819 magnetization augmentation part 11.1426849 magnetization Broyden mixing: rms(total) = 0.70890E-02 rms(broyden)= 0.70734E-02 rms(prec ) = 0.10567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 6.4541 3.2645 2.4157 1.9297 1.3576 1.3576 1.2048 1.2048 0.9017 0.9017 0.9458 0.6167 0.6167 0.7123 0.6990 0.6990 0.3191 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.77103027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61042328 PAW double counting = 8687.49761002 -8699.47890900 entropy T*S EENTRO = -0.03295832 eigenvalues EBANDS = -1195.79804389 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66138474 eV energy without entropy = -59.62842642 energy(sigma->0) = -59.65039863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.2812982E-03 (-0.3812058E-04) number of electron 75.9999820 magnetization augmentation part 11.1453543 magnetization Broyden mixing: rms(total) = 0.17158E-01 rms(broyden)= 0.17043E-01 rms(prec ) = 0.25660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 6.6996 3.4388 2.5391 1.9110 1.5606 1.5606 1.1299 1.1299 1.0410 0.9670 0.9670 0.6171 0.6171 0.7287 0.7287 0.3191 0.6605 0.6139 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.77729527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61034817 PAW double counting = 8687.23639171 -8699.21873869 entropy T*S EENTRO = -0.02842179 eigenvalues EBANDS = -1195.79547360 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66166604 eV energy without entropy = -59.63324425 energy(sigma->0) = -59.65219211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.7218608E-04 (-0.7098332E-05) number of electron 75.9999819 magnetization augmentation part 11.1440773 magnetization Broyden mixing: rms(total) = 0.57679E-02 rms(broyden)= 0.57430E-02 rms(prec ) = 0.86591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 7.3451 2.8746 2.8746 2.1949 1.9402 1.9402 1.1713 1.1713 0.9758 0.9758 1.0020 0.3191 0.6169 0.6169 0.8062 0.8062 0.7096 0.7096 0.6379 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.77267545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61037112 PAW double counting = 8687.35888207 -8699.34113661 entropy T*S EENTRO = -0.03071512 eigenvalues EBANDS = -1195.79784332 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66159385 eV energy without entropy = -59.63087874 energy(sigma->0) = -59.65135548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 590 total energy-change (2. order) :-0.7194520E-04 (-0.2989026E-05) number of electron 75.9999819 magnetization augmentation part 11.1432624 magnetization Broyden mixing: rms(total) = 0.20614E-02 rms(broyden)= 0.19313E-02 rms(prec ) = 0.28736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 7.6073 3.5785 2.6479 2.6479 1.6622 1.6622 1.3794 1.3794 1.1045 1.1045 0.9624 0.9624 0.8198 0.8198 0.6168 0.6168 0.3191 0.6549 0.6549 0.6327 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.76190008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60995747 PAW double counting = 8687.28770929 -8699.26984688 entropy T*S EENTRO = -0.03225929 eigenvalues EBANDS = -1195.80684975 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66166580 eV energy without entropy = -59.62940650 energy(sigma->0) = -59.65091270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.3899005E-04 (-0.1773967E-06) number of electron 75.9999819 magnetization augmentation part 11.1433086 magnetization Broyden mixing: rms(total) = 0.17320E-02 rms(broyden)= 0.17266E-02 rms(prec ) = 0.25529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 7.8097 3.9370 2.5929 2.5929 1.8196 1.8196 1.8171 1.1156 1.1156 1.0625 0.9543 0.9543 0.9392 0.8509 0.8509 0.3191 0.6169 0.6169 0.6863 0.6863 0.6445 0.1702 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = -7355.75659793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60973922 PAW double counting = 8687.26966528 -8699.25176905 entropy T*S EENTRO = -0.03221072 eigenvalues EBANDS = -1195.81205503 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66170479 eV energy without entropy = -59.62949406 energy(sigma->0) = -59.65096788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.7759558E-05 (-0.1925619E-06) number of electron 75.9999819 magnetization augmentation part 11.1433086 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1736.57901966 -Hartree energ DENC = 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-407.48019 -407.73882 0.14875 -0.12773 -0.40149 Local -3132.85787 -8774.41821 -451.49259 -20.89255 -52.55506 372.81433 n-local -306.32312 -307.73025 -301.43220 2.25255 0.38915 0.33839 augment 150.11932 152.88301 150.02215 -2.27426 0.66284 1.32637 Kinetic 1605.51384 1636.87131 1612.18449 -18.20277 1.03011 11.38352 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.3960934 -10.3504650 -11.3925618 1.8281246 -0.3828731 -0.5725468 in kB -23.0650945 -16.5832804 -18.2529042 2.9289798 -0.6134306 -0.9173214 external PRESSURE = -19.3004263 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 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-.428E+01 -.674E-03 0.189E-02 0.547E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05004 7.69593 5.38798 0.307000 0.022949 -0.195130 3.32358 3.48890 5.08786 0.518257 0.000517 -0.240864 4.18545 6.20860 5.52989 0.177527 0.234731 0.035388 3.15309 8.37961 3.96466 0.062273 -0.115716 0.237878 3.75552 8.53212 6.53814 -0.146424 0.071347 -0.135207 1.55190 7.39953 5.74690 0.001630 -0.155550 0.037839 2.30793 4.56728 5.77060 0.299725 -0.148596 -0.096299 3.54432 2.50906 6.31488 -0.229449 -0.258706 0.265506 5.33190 6.62307 4.93869 0.042113 0.187768 0.060770 2.39264 2.75123 4.01214 0.553734 -0.234212 0.181868 4.13117 4.54811 4.10026 -0.423133 0.345282 0.050827 5.51649 3.02407 5.08069 -1.163254 0.050185 -0.202574 ----------------------------------------------------------------------------------- total drift: -0.011718 -0.020151 0.013742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6617125462 eV energy without entropy= -59.6298554825 energy(sigma->0) = -59.65109352 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.634 0.931 0.480 2.044 2 0.592 0.875 0.485 1.952 3 1.104 1.761 0.029 2.893 4 1.478 3.739 0.006 5.223 5 1.478 3.735 0.006 5.220 6 1.478 3.743 0.007 5.227 7 1.473 3.748 0.005 5.227 8 1.477 3.746 0.006 5.229 9 1.498 3.628 0.015 5.141 10 1.474 3.747 0.006 5.226 11 1.485 3.704 0.005 5.194 12 1.488 3.608 0.001 5.097 -------------------------------------------------- tot 15.66 36.96 1.05 53.67 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): 201.786 User time (sec): 200.615 System time (sec): 1.172 Elapsed time (sec): 202.042 Maximum memory used (kb): 915160. Average memory used (kb): N/A Minor page faults: 189056 Major page faults: 0 Voluntary context switches: 6039