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 01:05:55 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 0.747 0.541- 6 1.59 5 1.59 4 1.59 3 1.77 2 0.307 0.412 0.527- 10 1.59 8 1.60 7 1.60 3 1.81 11 2.11 3 0.368 0.583 0.526- 9 1.44 1 1.77 2 1.81 4 0.321 0.826 0.403- 1 1.59 5 0.388 0.828 0.650- 1 1.59 6 0.152 0.737 0.582- 1 1.59 7 0.176 0.457 0.608- 2 1.60 8 0.373 0.299 0.619- 2 1.60 9 0.503 0.620 0.490- 3 1.44 10 0.251 0.343 0.395- 2 1.59 11 0.483 0.392 0.413- 12 1.54 2 2.11 12 0.597 0.329 0.495- 11 1.54 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) 0.304739520 0.747103300 0.540873320 0.306804520 0.412300530 0.527145820 0.368376900 0.582798590 0.525738180 0.321300450 0.825945450 0.403490490 0.387864560 0.828077620 0.649554310 0.151671630 0.736554470 0.581731140 0.175973680 0.457426190 0.607796080 0.373401240 0.299173000 0.618610140 0.502575260 0.620222910 0.490122040 0.251363980 0.342967920 0.394719220 0.482925330 0.391666370 0.412958620 0.597406650 0.328515450 0.494531380 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) 0.30473952 0.74710330 0.54087332 0.30680452 0.41230053 0.52714582 0.36837690 0.58279859 0.52573818 0.32130045 0.82594545 0.40349049 0.38786456 0.82807762 0.64955431 0.15167163 0.73655447 0.58173114 0.17597368 0.45742619 0.60779608 0.37340124 0.29917300 0.61861014 0.50257526 0.62022291 0.49012204 0.25136398 0.34296792 0.39471922 0.48292533 0.39166637 0.41295862 0.59740665 0.32851545 0.49453138 position of ions in cartesian coordinates (Angst): 3.04739520 7.47103300 5.40873320 3.06804520 4.12300530 5.27145820 3.68376900 5.82798590 5.25738180 3.21300450 8.25945450 4.03490490 3.87864560 8.28077620 6.49554310 1.51671630 7.36554470 5.81731140 1.75973680 4.57426190 6.07796080 3.73401240 2.99173000 6.18610140 5.02575260 6.20222910 4.90122040 2.51363980 3.42967920 3.94719220 4.82925330 3.91666370 4.12958620 5.97406650 3.28515450 4.94531380 -------------------------------------------------------------------------------------------------------- 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 2269 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8073266E+03 (-0.2573415E+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 = 1897.73393452 -Hartree energ DENC = -7404.10342874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39497880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00157605 eigenvalues EBANDS = -434.51434994 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 807.32657935 eV energy without entropy = 807.32500330 energy(sigma->0) = 807.32605400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.6997910E+03 (-0.6815506E+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 = 1897.73393452 -Hartree energ DENC = -7404.10342874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39497880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145118 eigenvalues EBANDS = -1134.30517846 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.53562595 eV energy without entropy = 107.53417478 energy(sigma->0) = 107.53514223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) :-0.1667059E+03 (-0.1662347E+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 = 1897.73393452 -Hartree energ DENC = -7404.10342874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39497880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01054760 eigenvalues EBANDS = -1301.02019922 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17029839 eV energy without entropy = -59.18084598 energy(sigma->0) = -59.17381425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.5068184E+01 (-0.5034628E+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 = 1897.73393452 -Hartree energ DENC = -7404.10342874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39497880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159617 eigenvalues EBANDS = -1306.08943141 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.23848200 eV energy without entropy = -64.25007818 energy(sigma->0) = -64.24234739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.6760188E-01 (-0.6748138E-01) number of electron 76.0000108 magnetization augmentation part 11.8388852 magnetization Broyden mixing: rms(total) = 0.20101E+01 rms(broyden)= 0.20019E+01 rms(prec ) = 0.23145E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7404.10342874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39497880 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159622 eigenvalues EBANDS = -1306.15703333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.30608388 eV energy without entropy = -64.31768010 energy(sigma->0) = -64.30994929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.4512536E+01 (-0.2603708E+01) number of electron 76.0000089 magnetization augmentation part 11.4921939 magnetization Broyden mixing: rms(total) = 0.17227E+01 rms(broyden)= 0.17161E+01 rms(prec ) = 0.23825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6043 0.6043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7487.25329067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06399406 PAW double counting = 6430.79649498 -6444.78410009 entropy T*S EENTRO = 0.04907391 eigenvalues EBANDS = -1222.13215851 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.79354802 eV energy without entropy = -59.84262193 energy(sigma->0) = -59.80990599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.9747242E+00 (-0.8407089E+01) number of electron 76.0000105 magnetization augmentation part 11.0587574 magnetization Broyden mixing: rms(total) = 0.10820E+01 rms(broyden)= 0.10727E+01 rms(prec ) = 0.12722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8476 1.3723 0.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7504.27685019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16594469 PAW double counting = 6914.85132277 -6928.97783124 entropy T*S EENTRO = 0.01990809 eigenvalues EBANDS = -1207.01720467 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.76827224 eV energy without entropy = -60.78818032 energy(sigma->0) = -60.77490827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.7067962E+00 (-0.9542152E-01) number of electron 76.0000105 magnetization augmentation part 11.0588181 magnetization Broyden mixing: rms(total) = 0.69608E+00 rms(broyden)= 0.69555E+00 rms(prec ) = 0.89143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 0.3807 0.9355 1.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7509.00967018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58367952 PAW double counting = 7955.38234058 -7968.43383926 entropy T*S EENTRO = 0.01768369 eigenvalues EBANDS = -1203.06810866 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.06147599 eV energy without entropy = -60.07915968 energy(sigma->0) = -60.06737055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.6961000E+00 (-0.1008420E+00) number of electron 76.0000104 magnetization augmentation part 11.0775040 magnetization Broyden mixing: rms(total) = 0.40538E+00 rms(broyden)= 0.40521E+00 rms(prec ) = 0.55741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0281 2.0523 0.3632 0.9664 0.7305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7511.36872927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85578949 PAW double counting = 8615.98396366 -8628.26344500 entropy T*S EENTRO = 0.01160069 eigenvalues EBANDS = -1201.05099389 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36537600 eV energy without entropy = -59.37697669 energy(sigma->0) = -59.36924290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2206759E+00 (-0.3358965E-01) number of electron 76.0000103 magnetization augmentation part 11.0852018 magnetization Broyden mixing: rms(total) = 0.27260E+00 rms(broyden)= 0.27249E+00 rms(prec ) = 0.38999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 2.0910 0.3731 0.9376 0.9376 0.5894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7511.65099151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86628908 PAW double counting = 8730.75792138 -8742.86888618 entropy T*S EENTRO = 0.01159625 eigenvalues EBANDS = -1200.72706745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14470011 eV energy without entropy = -59.15629637 energy(sigma->0) = -59.14856553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.8596082E-01 (-0.8219363E-02) number of electron 76.0000103 magnetization augmentation part 11.0988324 magnetization Broyden mixing: rms(total) = 0.20814E+00 rms(broyden)= 0.20811E+00 rms(prec ) = 0.30220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 2.2466 2.2466 1.2889 0.3693 0.8545 0.6674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7511.33008124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83986412 PAW double counting = 8728.12607318 -8740.18394619 entropy T*S EENTRO = 0.01169666 eigenvalues EBANDS = -1200.98878414 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05873930 eV energy without entropy = -59.07043596 energy(sigma->0) = -59.06263818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.1942895E+00 (-0.3658418E+00) number of electron 76.0000090 magnetization augmentation part 11.3494710 magnetization Broyden mixing: rms(total) = 0.11920E+01 rms(broyden)= 0.11843E+01 rms(prec ) = 0.17051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0868 2.1258 2.1258 1.0752 1.0752 0.6012 0.3740 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7512.02055935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84497578 PAW double counting = 8689.38611427 -8701.43378180 entropy T*S EENTRO = -0.00271004 eigenvalues EBANDS = -1200.49350599 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25302881 eV energy without entropy = -59.25031878 energy(sigma->0) = -59.25212547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 962 total energy-change (2. order) : 0.3857952E+00 (-0.5640441E+00) number of electron 76.0000103 magnetization augmentation part 11.1107013 magnetization Broyden mixing: rms(total) = 0.18788E+00 rms(broyden)= 0.15576E+00 rms(prec ) = 0.22781E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0965 2.3012 2.3012 1.1278 1.0035 0.7127 0.7127 0.3744 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7512.57339953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96460562 PAW double counting = 8690.46489098 -8702.52658831 entropy T*S EENTRO = 0.03123791 eigenvalues EBANDS = -1199.69441855 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86723357 eV energy without entropy = -58.89847148 energy(sigma->0) = -58.87764621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 786 total energy-change (2. order) :-0.1421024E+00 (-0.4435711E-02) number of electron 76.0000103 magnetization augmentation part 11.1155094 magnetization Broyden mixing: rms(total) = 0.12599E+00 rms(broyden)= 0.12471E+00 rms(prec ) = 0.18003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 2.3043 1.7725 1.2723 1.2723 0.9189 0.6730 0.6730 0.3746 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7513.25461811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90449036 PAW double counting = 8704.23873544 -8716.28270286 entropy T*S EENTRO = 0.04707285 eigenvalues EBANDS = -1199.12875198 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00933599 eV energy without entropy = -59.05640884 energy(sigma->0) = -59.02502694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.1644686E-02 (-0.3090798E-03) number of electron 76.0000103 magnetization augmentation part 11.1131738 magnetization Broyden mixing: rms(total) = 0.12081E+00 rms(broyden)= 0.12075E+00 rms(prec ) = 0.17732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 2.5186 1.8815 1.8815 1.0956 1.0956 0.9924 0.6822 0.6822 0.3744 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7513.50554975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91666773 PAW double counting = 8716.05291111 -8728.08106932 entropy T*S EENTRO = 0.04687438 eigenvalues EBANDS = -1198.90396376 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00769130 eV energy without entropy = -59.05456568 energy(sigma->0) = -59.02331610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 954 total energy-change (2. order) : 0.6462525E-02 (-0.6279955E-03) number of electron 76.0000102 magnetization augmentation part 11.1197915 magnetization Broyden mixing: rms(total) = 0.81310E-01 rms(broyden)= 0.81251E-01 rms(prec ) = 0.11918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2291 3.1006 2.5739 1.3524 1.3524 1.2092 1.2092 0.3745 0.7244 0.7244 0.6624 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7513.80220537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92370084 PAW double counting = 8721.83614308 -8733.84997906 entropy T*S EENTRO = 0.04111277 eigenvalues EBANDS = -1198.61643935 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00122878 eV energy without entropy = -59.04234155 energy(sigma->0) = -59.01493304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.6897999E-03 (-0.2190299E-02) number of electron 76.0000102 magnetization augmentation part 11.1368019 magnetization Broyden mixing: rms(total) = 0.15148E-01 rms(broyden)= 0.11560E-01 rms(prec ) = 0.16956E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 3.6353 2.4245 1.5548 1.5548 1.0645 1.0645 1.0240 0.9000 0.3745 0.6832 0.6832 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.10650932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92187876 PAW double counting = 8715.24138506 -8727.24445040 entropy T*S EENTRO = 0.02635459 eigenvalues EBANDS = -1198.30701557 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00191858 eV energy without entropy = -59.02827316 energy(sigma->0) = -59.01070344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.4867171E-02 (-0.1056287E-03) number of electron 76.0000102 magnetization augmentation part 11.1340293 magnetization Broyden mixing: rms(total) = 0.46094E-02 rms(broyden)= 0.45925E-02 rms(prec ) = 0.69411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 3.2448 2.6068 1.8234 1.4986 1.4986 1.0342 1.0342 0.3745 0.8191 0.8191 0.6974 0.6974 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.24240856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92196064 PAW double counting = 8715.82518690 -8727.82615806 entropy T*S EENTRO = 0.02870251 eigenvalues EBANDS = -1198.18050749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00678575 eV energy without entropy = -59.03548826 energy(sigma->0) = -59.01635325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.2748613E-03 (-0.5834145E-05) number of electron 76.0000102 magnetization augmentation part 11.1345425 magnetization Broyden mixing: rms(total) = 0.13257E-02 rms(broyden)= 0.12524E-02 rms(prec ) = 0.24018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 3.7907 2.6714 2.0865 1.4715 1.4715 1.3508 0.9557 0.9557 0.3745 0.8359 0.8101 0.7010 0.7010 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.30509814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92285836 PAW double counting = 8716.06969316 -8728.07365615 entropy T*S EENTRO = 0.02826398 eigenvalues EBANDS = -1198.11556014 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00706061 eV energy without entropy = -59.03532459 energy(sigma->0) = -59.01648194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.3985324E-03 (-0.4671173E-05) number of electron 76.0000102 magnetization augmentation part 11.1346989 magnetization Broyden mixing: rms(total) = 0.14714E-02 rms(broyden)= 0.14690E-02 rms(prec ) = 0.21312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 3.5800 2.6807 2.2856 1.5522 1.5522 1.3578 0.9896 0.9896 0.3745 0.9844 0.7886 0.7886 0.6955 0.6955 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.41544720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92217109 PAW double counting = 8715.88737694 -8727.89255410 entropy T*S EENTRO = 0.02836282 eigenvalues EBANDS = -1198.00380700 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00745914 eV energy without entropy = -59.03582196 energy(sigma->0) = -59.01691342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.8959080E-04 (-0.2998569E-05) number of electron 76.0000102 magnetization augmentation part 11.1340357 magnetization Broyden mixing: rms(total) = 0.45359E-02 rms(broyden)= 0.45245E-02 rms(prec ) = 0.65933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 4.1670 3.0458 2.4868 1.8365 1.8365 1.2802 1.2802 1.1568 0.9613 0.9613 0.3745 0.7873 0.7873 0.6920 0.6920 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.44414177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92267149 PAW double counting = 8716.41029971 -8728.41572816 entropy T*S EENTRO = 0.02887394 eigenvalues EBANDS = -1197.97596226 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00754873 eV energy without entropy = -59.03642268 energy(sigma->0) = -59.01717338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1054068E-03 (-0.5998637E-05) number of electron 76.0000102 magnetization augmentation part 11.1347908 magnetization Broyden mixing: rms(total) = 0.53608E-03 rms(broyden)= 0.35891E-03 rms(prec ) = 0.53285E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 5.0702 2.8345 2.4880 2.1410 1.4765 1.4765 1.3608 0.9774 0.9774 1.0931 0.3745 0.9082 0.7901 0.7901 0.6932 0.6932 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.50997823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92326605 PAW double counting = 8717.00287151 -8729.00840426 entropy T*S EENTRO = 0.02815380 eigenvalues EBANDS = -1197.91000132 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00765414 eV energy without entropy = -59.03580794 energy(sigma->0) = -59.01703874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 526 total energy-change (2. order) :-0.3951126E-04 (-0.9154962E-06) number of electron 76.0000102 magnetization augmentation part 11.1351075 magnetization Broyden mixing: rms(total) = 0.19168E-02 rms(broyden)= 0.19006E-02 rms(prec ) = 0.27716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5309 6.1237 2.9006 2.5212 2.5212 1.6304 1.6304 1.3154 1.3154 0.2368 0.3745 0.9669 0.9669 1.0427 1.0427 0.6933 0.6933 0.7903 0.7903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.52325697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92320639 PAW double counting = 8716.58953315 -8728.59511692 entropy T*S EENTRO = 0.02789178 eigenvalues EBANDS = -1197.89638939 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00769365 eV energy without entropy = -59.03558543 energy(sigma->0) = -59.01699091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.3157903E-04 (-0.1419771E-05) number of electron 76.0000102 magnetization augmentation part 11.1347255 magnetization Broyden mixing: rms(total) = 0.48442E-03 rms(broyden)= 0.44972E-03 rms(prec ) = 0.64227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 6.5055 3.2925 2.5662 1.9656 1.9656 1.5725 1.5725 0.2368 0.3745 1.1801 1.1801 0.9665 0.9665 1.0325 1.0325 0.6930 0.6930 0.7922 0.7922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.53017645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92301990 PAW double counting = 8716.44580364 -8728.45109316 entropy T*S EENTRO = 0.02824488 eigenvalues EBANDS = -1197.88996235 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00772523 eV energy without entropy = -59.03597011 energy(sigma->0) = -59.01714019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.1308257E-04 (-0.1474062E-06) number of electron 76.0000102 magnetization augmentation part 11.1348274 magnetization Broyden mixing: rms(total) = 0.18297E-03 rms(broyden)= 0.18154E-03 rms(prec ) = 0.27024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6309 7.0633 3.5348 2.5404 2.5404 2.3621 1.6490 1.6490 1.3898 1.3898 0.2368 0.3745 0.9680 0.9680 1.0321 1.0321 0.9154 0.6930 0.6930 0.7932 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.53415418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92308509 PAW double counting = 8716.54818146 -8728.55343042 entropy T*S EENTRO = 0.02815564 eigenvalues EBANDS = -1197.88601421 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00773831 eV energy without entropy = -59.03589395 energy(sigma->0) = -59.01712353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1036049E-04 (-0.8801058E-07) number of electron 76.0000102 magnetization augmentation part 11.1347733 magnetization Broyden mixing: rms(total) = 0.82728E-04 rms(broyden)= 0.81102E-04 rms(prec ) = 0.10515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6386 7.4107 4.2914 2.6401 2.6401 2.1134 1.5690 1.5690 0.2368 0.3745 1.1642 1.1642 0.9698 0.9698 1.2310 1.1161 1.1161 0.6932 0.6932 0.8590 0.7945 0.7945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.53865244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92322387 PAW double counting = 8716.61924442 -8728.62445448 entropy T*S EENTRO = 0.02818466 eigenvalues EBANDS = -1197.88173302 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00774867 eV energy without entropy = -59.03593334 energy(sigma->0) = -59.01714356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8141715E-06 (-0.1279759E-07) number of electron 76.0000102 magnetization augmentation part 11.1347733 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1897.73393452 -Hartree energ DENC = -7514.53775749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92313359 PAW double counting = 8716.56779196 -8728.57298937 entropy T*S EENTRO = 0.02818743 eigenvalues EBANDS = -1197.88255392 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00774949 eV energy without entropy = -59.03593692 energy(sigma->0) = -59.01714530 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.0384 2 -95.9628 3 -75.8929 4 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 870.62377 2372.00148 -1344.89626 -302.19442 73.56058 -343.04411 Hartree 2579.13339 4190.65864 744.74548 -239.78003 80.12503 -288.53185 E(xc) -406.90782 -407.73632 -407.96030 0.01257 -0.03344 -0.29431 Local -4500.51133 -7678.83752 -503.81653 533.37750 -166.17433 640.59922 n-local -302.62701 -307.78163 -309.84868 -2.10728 -2.09019 3.58728 augment 145.10138 154.96248 151.93404 2.10260 2.60811 -3.02427 Kinetic 1584.95954 1641.93828 1638.04941 7.59847 12.39126 -9.49969 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1494396 -14.7159548 -11.7142117 -0.9905830 0.3870227 -0.2077217 in kB -16.2612021 -23.5775692 -18.7682443 -1.5870896 0.6200790 -0.3328069 external PRESSURE = -19.5356719 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.343E+02 -.513E+02 -.131E+02 -.351E+02 0.513E+02 0.131E+02 0.565E+00 0.204E-01 -.649E-01 -.189E-03 0.310E-03 -.513E-04 0.392E+02 0.137E+02 -.140E+02 -.443E+02 -.154E+02 0.167E+02 0.542E+01 0.177E+01 -.229E+01 0.199E-03 -.417E-03 -.142E-03 0.705E+02 -.108E+02 -.479E+02 -.837E+02 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0.302384 -0.085535 4.82925 3.91666 4.12959 0.234556 -0.355573 -0.029073 5.97407 3.28515 4.94531 0.180588 0.126746 -0.262542 ----------------------------------------------------------------------------------- total drift: -0.019700 0.028937 0.008111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.0077494873 eV energy without entropy= -59.0359369188 energy(sigma->0) = -59.01714530 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.621 0.933 0.489 2.043 2 0.605 0.901 0.478 1.984 3 0.996 2.019 0.020 3.035 4 1.475 3.744 0.006 5.225 5 1.476 3.744 0.006 5.225 6 1.476 3.744 0.006 5.226 7 1.475 3.750 0.006 5.230 8 1.475 3.746 0.006 5.227 9 1.494 3.636 0.011 5.141 10 1.476 3.746 0.006 5.228 11 1.508 3.559 0.007 5.074 12 1.513 3.519 0.006 5.037 -------------------------------------------------- tot 15.59 37.04 1.05 53.67 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): 201.287 User time (sec): 199.639 System time (sec): 1.648 Elapsed time (sec): 201.492 Maximum memory used (kb): 914844. Average memory used (kb): N/A Minor page faults: 159676 Major page faults: 0 Voluntary context switches: 5054