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 04:33:10 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 0.306 0.767 0.545- 6 1.58 4 1.58 5 1.58 3 1.84 2 0.301 0.365 0.501- 8 1.58 10 1.58 11 1.59 7 1.60 3 0.407 0.615 0.562- 9 1.36 1 1.84 4 0.322 0.826 0.400- 1 1.58 5 0.370 0.861 0.655- 1 1.58 6 0.155 0.740 0.580- 1 1.58 7 0.207 0.477 0.564- 2 1.60 8 0.357 0.279 0.621- 2 1.58 9 0.527 0.648 0.506- 3 1.36 10 0.205 0.282 0.406- 2 1.58 11 0.418 0.417 0.407- 2 1.59 12 0.650 0.295 0.501- 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) 0.305938910 0.767304100 0.545323480 0.301035320 0.364791210 0.500884860 0.407268530 0.614934600 0.561646010 0.321857510 0.826278950 0.399560080 0.370097880 0.861410650 0.655144790 0.154520520 0.740037700 0.579503720 0.206520660 0.477458060 0.564440790 0.357303760 0.279200170 0.621074900 0.526855630 0.647638020 0.505642350 0.205114990 0.282258930 0.406244860 0.417991710 0.416795820 0.406754040 0.649898280 0.294643660 0.501050840 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) 0.30593891 0.76730410 0.54532348 0.30103532 0.36479121 0.50088486 0.40726853 0.61493460 0.56164601 0.32185751 0.82627895 0.39956008 0.37009788 0.86141065 0.65514479 0.15452052 0.74003770 0.57950372 0.20652066 0.47745806 0.56444079 0.35730376 0.27920017 0.62107490 0.52685563 0.64763802 0.50564235 0.20511499 0.28225893 0.40624486 0.41799171 0.41679582 0.40675404 0.64989828 0.29464366 0.50105084 position of ions in cartesian coordinates (Angst): 3.05938910 7.67304100 5.45323480 3.01035320 3.64791210 5.00884860 4.07268530 6.14934600 5.61646010 3.21857510 8.26278950 3.99560080 3.70097880 8.61410650 6.55144790 1.54520520 7.40037700 5.79503720 2.06520660 4.77458060 5.64440790 3.57303760 2.79200170 6.21074900 5.26855630 6.47638020 5.05642350 2.05114990 2.82258930 4.06244860 4.17991710 4.16795820 4.06754040 6.49898280 2.94643660 5.01050840 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 4063 (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) : 0.7858969E+03 (-0.2594987E+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 = 1446.73827442 -Hartree energ DENC = -6947.79656592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57711182 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00613494 eigenvalues EBANDS = -460.42970039 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 785.89685364 eV energy without entropy = 785.90298858 energy(sigma->0) = 785.89889862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6882134E+03 (-0.6720097E+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 = 1446.73827442 -Hartree energ DENC = -6947.79656592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57711182 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00274516 eigenvalues EBANDS = -1148.64644951 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 97.68349431 eV energy without entropy = 97.68623946 energy(sigma->0) = 97.68440936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1598511E+03 (-0.1591462E+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 = 1446.73827442 -Hartree energ DENC = -6947.79656592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57711182 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00258377 eigenvalues EBANDS = -1308.50288465 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16761191 eV energy without entropy = -62.17019568 energy(sigma->0) = -62.16847317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4294096E+01 (-0.4283248E+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 = 1446.73827442 -Hartree energ DENC = -6947.79656592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57711182 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01167386 eigenvalues EBANDS = -1312.80607066 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.46170783 eV energy without entropy = -66.47338169 energy(sigma->0) = -66.46559912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.8417624E-01 (-0.8401382E-01) number of electron 75.9999966 magnetization augmentation part 12.0742151 magnetization Broyden mixing: rms(total) = 0.20691E+01 rms(broyden)= 0.20652E+01 rms(prec ) = 0.25486E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -6947.79656592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.57711182 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159620 eigenvalues EBANDS = -1312.89016924 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.54588407 eV energy without entropy = -66.55748027 energy(sigma->0) = -66.54974947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) : 0.1942281E+01 (-0.9317686E+01) number of electron 75.9999942 magnetization augmentation part 10.9943930 magnetization Broyden mixing: rms(total) = 0.20002E+01 rms(broyden)= 0.19969E+01 rms(prec ) = 0.26710E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5251 0.5251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7046.23312581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53810378 PAW double counting = 6547.36980435 -6562.30365669 entropy T*S EENTRO = -0.14764140 eigenvalues EBANDS = -1216.29786560 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.60360317 eV energy without entropy = -64.45596177 energy(sigma->0) = -64.55438937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3233398E+01 (-0.3686472E+01) number of electron 75.9999965 magnetization augmentation part 11.2934534 magnetization Broyden mixing: rms(total) = 0.10609E+01 rms(broyden)= 0.10569E+01 rms(prec ) = 0.14466E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8485 1.3581 0.3388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7046.47375279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22189946 PAW double counting = 7040.68252368 -7054.62624432 entropy T*S EENTRO = 0.01159665 eigenvalues EBANDS = -1213.65700647 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.37020558 eV energy without entropy = -61.38180223 energy(sigma->0) = -61.37407113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1827750E+01 (-0.1279317E+00) number of electron 75.9999960 magnetization augmentation part 11.1605142 magnetization Broyden mixing: rms(total) = 0.35956E+00 rms(broyden)= 0.35897E+00 rms(prec ) = 0.44086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 1.9306 1.0166 0.3328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7055.50528163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05434321 PAW double counting = 8123.41985901 -8136.59861782 entropy T*S EENTRO = -0.07572383 eigenvalues EBANDS = -1204.30781260 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54245546 eV energy without entropy = -59.46673163 energy(sigma->0) = -59.51721418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.8444621E+00 (-0.9288777E+00) number of electron 75.9999944 magnetization augmentation part 11.0195038 magnetization Broyden mixing: rms(total) = 0.13160E+01 rms(broyden)= 0.13110E+01 rms(prec ) = 0.19693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 1.9324 1.0625 0.3236 0.3236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7057.03700487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34729019 PAW double counting = 8967.27570757 -8979.59817416 entropy T*S EENTRO = -0.13029381 eigenvalues EBANDS = -1204.71522071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.38691758 eV energy without entropy = -60.25662378 energy(sigma->0) = -60.34348631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.6976231E+00 (-0.6677313E+00) number of electron 75.9999965 magnetization augmentation part 11.2390136 magnetization Broyden mixing: rms(total) = 0.66752E+00 rms(broyden)= 0.65823E+00 rms(prec ) = 0.10284E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 2.3493 1.0133 1.0133 0.3069 0.3069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7058.54663732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38356005 PAW double counting = 8976.51409020 -8988.80592887 entropy T*S EENTRO = 0.05420329 eigenvalues EBANDS = -1202.75936000 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68929445 eV energy without entropy = -59.74349773 energy(sigma->0) = -59.70736221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.4206817E+00 (-0.9016935E+00) number of electron 75.9999946 magnetization augmentation part 11.0144204 magnetization Broyden mixing: rms(total) = 0.12412E+01 rms(broyden)= 0.12377E+01 rms(prec ) = 0.19006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8862 2.3516 1.1071 1.1071 0.3069 0.3069 0.1378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.26307649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54790930 PAW double counting = 9154.01081442 -9166.17592065 entropy T*S EENTRO = -0.14371199 eigenvalues EBANDS = -1201.55676894 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.10997615 eV energy without entropy = -59.96626415 energy(sigma->0) = -60.06207215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.6456154E+00 (-0.1412602E+00) number of electron 75.9999959 magnetization augmentation part 11.1656984 magnetization Broyden mixing: rms(total) = 0.13798E+00 rms(broyden)= 0.12415E+00 rms(prec ) = 0.20358E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 2.3947 1.4962 0.9946 0.6816 0.3057 0.3057 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7061.16839902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57804524 PAW double counting = 9132.99557419 -9145.16503938 entropy T*S EENTRO = -0.08526157 eigenvalues EBANDS = -1200.09005839 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46436072 eV energy without entropy = -59.37909916 energy(sigma->0) = -59.43594020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.7563721E-01 (-0.8082139E-03) number of electron 75.9999958 magnetization augmentation part 11.1456773 magnetization Broyden mixing: rms(total) = 0.56533E-01 rms(broyden)= 0.56219E-01 rms(prec ) = 0.81751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 2.4570 1.8755 1.0291 0.8282 0.8282 0.3068 0.3068 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7061.16019419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53809252 PAW double counting = 9113.14107009 -9125.28379374 entropy T*S EENTRO = -0.11354287 eigenvalues EBANDS = -1200.13240796 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53999794 eV energy without entropy = -59.42645507 energy(sigma->0) = -59.50215031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 969 total energy-change (2. order) :-0.2645281E-01 (-0.1722083E-02) number of electron 75.9999962 magnetization augmentation part 11.1962258 magnetization Broyden mixing: rms(total) = 0.36273E+00 rms(broyden)= 0.36197E+00 rms(prec ) = 0.56798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 2.5218 2.1021 1.0563 0.9035 0.9035 0.5035 0.3071 0.3071 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7061.11363543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52243967 PAW double counting = 9082.41300793 -9094.53608355 entropy T*S EENTRO = -0.03744902 eigenvalues EBANDS = -1200.28550855 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56645074 eV energy without entropy = -59.52900173 energy(sigma->0) = -59.55396774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2430242E-01 (-0.7395199E-03) number of electron 75.9999958 magnetization augmentation part 11.1606314 magnetization Broyden mixing: rms(total) = 0.66244E-01 rms(broyden)= 0.65070E-01 rms(prec ) = 0.10296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9579 2.6272 2.2773 1.0914 0.9081 0.9081 0.5862 0.3062 0.3062 0.3971 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.97617451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53005293 PAW double counting = 9072.19900261 -9084.31899263 entropy T*S EENTRO = -0.09731545 eigenvalues EBANDS = -1200.34949949 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54214833 eV energy without entropy = -59.44483288 energy(sigma->0) = -59.50970985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 897 total energy-change (2. order) :-0.1181988E-01 (-0.1722151E-03) number of electron 75.9999960 magnetization augmentation part 11.1711002 magnetization Broyden mixing: rms(total) = 0.15217E+00 rms(broyden)= 0.15213E+00 rms(prec ) = 0.23751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 2.8099 2.1771 1.6287 0.9821 0.8745 0.8745 0.5202 0.3067 0.3067 0.1711 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.87388485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51885552 PAW double counting = 9067.61344226 -9079.73328030 entropy T*S EENTRO = -0.08248177 eigenvalues EBANDS = -1200.46739727 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.55396821 eV energy without entropy = -59.47148644 energy(sigma->0) = -59.52647428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) : 0.2088187E-02 (-0.2555792E-03) number of electron 75.9999958 magnetization augmentation part 11.1513628 magnetization Broyden mixing: rms(total) = 0.16328E-01 rms(broyden)= 0.13781E-01 rms(prec ) = 0.20774E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0320 2.9802 2.1260 2.1260 0.9185 0.9185 0.8637 0.8637 0.4753 0.1710 0.3061 0.3061 0.3290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.78054995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52041770 PAW double counting = 9074.05706547 -9086.17686044 entropy T*S EENTRO = -0.10927396 eigenvalues EBANDS = -1200.53345705 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.55188002 eV energy without entropy = -59.44260606 energy(sigma->0) = -59.51545537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.8917192E-02 (-0.3072676E-03) number of electron 75.9999960 magnetization augmentation part 11.1726910 magnetization Broyden mixing: rms(total) = 0.17065E+00 rms(broyden)= 0.17043E+00 rms(prec ) = 0.26529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 3.6090 2.4288 2.1877 0.9851 0.9851 0.9241 0.8384 0.8384 0.1710 0.4302 0.3061 0.3061 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.74285526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51230755 PAW double counting = 9079.18994658 -9091.31202118 entropy T*S EENTRO = -0.07928851 eigenvalues EBANDS = -1200.59966460 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56079721 eV energy without entropy = -59.48150870 energy(sigma->0) = -59.53436771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.4037026E-02 (-0.6927664E-03) number of electron 75.9999957 magnetization augmentation part 11.1395716 magnetization Broyden mixing: rms(total) = 0.10933E+00 rms(broyden)= 0.10842E+00 rms(prec ) = 0.16966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1120 3.8378 2.4982 2.3123 1.1141 1.1141 0.9469 0.8923 0.8923 0.5053 0.1710 0.3063 0.3063 0.3758 0.2955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.63765661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51512025 PAW double counting = 9080.77018538 -9092.89438395 entropy T*S EENTRO = -0.12265828 eigenvalues EBANDS = -1200.65814518 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.55676019 eV energy without entropy = -59.43410191 energy(sigma->0) = -59.51587409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.2250256E-02 (-0.7898851E-04) number of electron 75.9999958 magnetization augmentation part 11.1478186 magnetization Broyden mixing: rms(total) = 0.38950E-01 rms(broyden)= 0.38923E-01 rms(prec ) = 0.60918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 4.5833 2.8051 2.3546 1.7818 0.9642 0.9642 0.9012 0.9012 0.5875 0.1710 0.3061 0.3061 0.4029 0.3635 0.3139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.64310087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51114477 PAW double counting = 9083.45114788 -9095.57650443 entropy T*S EENTRO = -0.11337693 eigenvalues EBANDS = -1200.65909907 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.55901044 eV energy without entropy = -59.44563351 energy(sigma->0) = -59.52121813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.4239746E-03 (-0.1135218E-04) number of electron 75.9999958 magnetization augmentation part 11.1514470 magnetization Broyden mixing: rms(total) = 0.91793E-02 rms(broyden)= 0.89508E-02 rms(prec ) = 0.14075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2155 5.3213 2.8334 2.1235 2.1235 0.9117 0.9117 0.9663 0.9131 0.9131 0.5968 0.1710 0.3061 0.3061 0.4073 0.3099 0.3336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.63965674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50955034 PAW double counting = 9083.37801058 -9095.50361352 entropy T*S EENTRO = -0.10905037 eigenvalues EBANDS = -1200.66545291 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.55943442 eV energy without entropy = -59.45038404 energy(sigma->0) = -59.52308429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.6653130E-03 (-0.4226003E-05) number of electron 75.9999958 magnetization augmentation part 11.1524809 magnetization Broyden mixing: rms(total) = 0.16611E-02 rms(broyden)= 0.14275E-02 rms(prec ) = 0.23524E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 5.9401 2.8806 2.2008 2.2008 1.2350 1.0499 1.0499 0.8670 0.8670 0.8252 0.6111 0.1710 0.3061 0.3061 0.4041 0.3100 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.62893502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50801091 PAW double counting = 9083.14286281 -9095.26881487 entropy T*S EENTRO = -0.10792235 eigenvalues EBANDS = -1200.67607942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56009973 eV energy without entropy = -59.45217738 energy(sigma->0) = -59.52412561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.2902087E-03 (-0.1757743E-05) number of electron 75.9999958 magnetization augmentation part 11.1521355 magnetization Broyden mixing: rms(total) = 0.39851E-02 rms(broyden)= 0.39838E-02 rms(prec ) = 0.61316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 6.4002 3.1038 2.4757 1.9514 1.4621 1.0541 1.0541 0.8616 0.8616 0.7882 0.6635 0.1710 0.4993 0.3061 0.3061 0.3984 0.3105 0.3305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.64159854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50845808 PAW double counting = 9083.40588840 -9095.53209410 entropy T*S EENTRO = -0.10830494 eigenvalues EBANDS = -1200.66351705 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56038994 eV energy without entropy = -59.45208500 energy(sigma->0) = -59.52428829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.7446041E-04 (-0.8910134E-06) number of electron 75.9999958 magnetization augmentation part 11.1530708 magnetization Broyden mixing: rms(total) = 0.43436E-02 rms(broyden)= 0.43168E-02 rms(prec ) = 0.67611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 6.8548 3.3143 2.6143 1.9172 1.9172 1.0807 0.9988 0.9988 0.9527 0.8719 0.8719 0.6054 0.1710 0.3061 0.3061 0.4040 0.3097 0.3478 0.3291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.65143324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50869047 PAW double counting = 9083.46704418 -9095.59319053 entropy T*S EENTRO = -0.10708517 eigenvalues EBANDS = -1200.65526831 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56046440 eV energy without entropy = -59.45337922 energy(sigma->0) = -59.52476934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.6251128E-04 (-0.3580575E-06) number of electron 75.9999958 magnetization augmentation part 11.1531378 magnetization Broyden mixing: rms(total) = 0.49910E-02 rms(broyden)= 0.49885E-02 rms(prec ) = 0.78181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 7.0629 3.1632 2.7890 2.4970 1.8858 1.2458 1.0355 1.0355 0.8974 0.8974 0.9561 0.8675 0.6152 0.1710 0.3061 0.3061 0.4040 0.3100 0.3300 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.65666559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50883509 PAW double counting = 9083.09413305 -9095.22007664 entropy T*S EENTRO = -0.10698065 eigenvalues EBANDS = -1200.65055038 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56052691 eV energy without entropy = -59.45354626 energy(sigma->0) = -59.52486669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.2040631E-04 (-0.5120053E-06) number of electron 75.9999958 magnetization augmentation part 11.1524093 magnetization Broyden mixing: rms(total) = 0.13738E-02 rms(broyden)= 0.13327E-02 rms(prec ) = 0.20620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 7.4735 3.9514 2.8396 2.3943 1.9443 1.3601 1.0475 1.0475 1.0709 1.0709 0.8583 0.8583 0.8423 0.6177 0.1710 0.3061 0.3061 0.4038 0.3101 0.3299 0.3502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.65254351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50860806 PAW double counting = 9082.74478518 -9094.87049869 entropy T*S EENTRO = -0.10792697 eigenvalues EBANDS = -1200.65374960 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56054732 eV energy without entropy = -59.45262035 energy(sigma->0) = -59.52457166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 543 total energy-change (2. order) :-0.1416750E-04 (-0.1169348E-06) number of electron 75.9999958 magnetization augmentation part 11.1526863 magnetization Broyden mixing: rms(total) = 0.10048E-02 rms(broyden)= 0.10025E-02 rms(prec ) = 0.15703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 7.5790 3.9161 2.8409 2.5052 2.0340 1.5573 1.1399 1.1399 0.9511 0.9581 0.9581 0.8779 0.8779 0.8022 0.6209 0.1710 0.3061 0.3061 0.4036 0.3101 0.3299 0.3499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.65361524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50853164 PAW double counting = 9082.78179641 -9094.90745579 entropy T*S EENTRO = -0.10758236 eigenvalues EBANDS = -1200.65301436 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56056148 eV energy without entropy = -59.45297912 energy(sigma->0) = -59.52470070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.4880303E-05 (-0.2789318E-07) number of electron 75.9999958 magnetization augmentation part 11.1526863 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1446.73827442 -Hartree energ DENC = -7060.65435061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50853163 PAW double counting = 9082.81191484 -9094.93755665 entropy T*S EENTRO = -0.10761696 eigenvalues EBANDS = -1200.65226682 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy 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12.92365 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7693498 -9.1387959 -11.2992255 1.2679850 0.5278310 0.2491798 in kB -17.2544082 -14.6419717 -18.1033630 2.0315368 0.8456789 0.3992303 external PRESSURE = -16.6665809 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 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.637 0.943 0.488 2.068 2 0.611 0.946 0.547 2.104 3 1.089 1.809 0.028 2.925 4 1.477 3.743 0.006 5.226 5 1.477 3.741 0.006 5.225 6 1.477 3.744 0.006 5.227 7 1.476 3.748 0.006 5.229 8 1.476 3.747 0.006 5.229 9 1.497 3.626 0.015 5.138 10 1.474 3.753 0.006 5.233 11 1.478 3.741 0.006 5.225 12 1.495 3.552 0.000 5.047 -------------------------------------------------- tot 15.66 37.09 1.12 53.88 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 198.770 User time (sec): 197.734 System time (sec): 1.036 Elapsed time (sec): 198.901 Maximum memory used (kb): 916716. Average memory used (kb): N/A Minor page faults: 204932 Major page faults: 0 Voluntary context switches: 3086