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 00:06:33 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.310 0.757 0.539- 6 1.57 5 1.59 4 1.59 3 1.81 2 0.318 0.392 0.525- 7 1.59 10 1.59 8 1.60 11 1.86 3 2.06 3 0.378 0.590 0.523- 9 1.43 1 1.81 2 2.06 4 0.318 0.843 0.405- 1 1.59 5 0.385 0.844 0.648- 1 1.59 6 0.159 0.738 0.579- 1 1.57 7 0.192 0.445 0.606- 2 1.59 8 0.353 0.270 0.622- 2 1.60 9 0.509 0.635 0.486- 3 1.43 10 0.252 0.324 0.398- 2 1.59 11 0.467 0.408 0.415- 12 1.68 2 1.86 12 0.584 0.326 0.503- 11 1.68 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) 0.309716840 0.757056030 0.538587160 0.318429360 0.392160600 0.525372220 0.377592740 0.589931990 0.522848860 0.318202050 0.842914880 0.404929300 0.384600310 0.843974680 0.648239020 0.159331450 0.738345980 0.579010210 0.191991560 0.445018190 0.605535580 0.353298070 0.270120890 0.622324600 0.508650890 0.634624420 0.485697850 0.252247900 0.324030390 0.397500740 0.466546500 0.408305810 0.414598990 0.583796070 0.326267930 0.502626190 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) 0.30971684 0.75705603 0.53858716 0.31842936 0.39216060 0.52537222 0.37759274 0.58993199 0.52284886 0.31820205 0.84291488 0.40492930 0.38460031 0.84397468 0.64823902 0.15933145 0.73834598 0.57901021 0.19199156 0.44501819 0.60553558 0.35329807 0.27012089 0.62232460 0.50865089 0.63462442 0.48569785 0.25224790 0.32403039 0.39750074 0.46654650 0.40830581 0.41459899 0.58379607 0.32626793 0.50262619 position of ions in cartesian coordinates (Angst): 3.09716840 7.57056030 5.38587160 3.18429360 3.92160600 5.25372220 3.77592740 5.89931990 5.22848860 3.18202050 8.42914880 4.04929300 3.84600310 8.43974680 6.48239020 1.59331450 7.38345980 5.79010210 1.91991560 4.45018190 6.05535580 3.53298070 2.70120890 6.22324600 5.08650890 6.34624420 4.85697850 2.52247900 3.24030390 3.97500740 4.66546500 4.08305810 4.14598990 5.83796070 3.26267930 5.02626190 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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 2267 Maximum index for augmentation-charges 4059 (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) : 0.7929951E+03 (-0.2587332E+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 = 1844.02117826 -Hartree energ DENC = -7350.76082682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13987116 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00020331 eigenvalues EBANDS = -448.21919569 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 792.99509888 eV energy without entropy = 792.99489556 energy(sigma->0) = 792.99503110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6874468E+03 (-0.6680730E+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 = 1844.02117826 -Hartree energ DENC = -7350.76082682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13987116 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00150894 eigenvalues EBANDS = -1135.66731045 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 105.54828975 eV energy without entropy = 105.54678081 energy(sigma->0) = 105.54778677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.1641398E+03 (-0.1637036E+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 = 1844.02117826 -Hartree energ DENC = -7350.76082682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13987116 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01281536 eigenvalues EBANDS = -1299.81843511 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.59152850 eV energy without entropy = -58.60434385 energy(sigma->0) = -58.59580028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4394646E+01 (-0.4365377E+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 = 1844.02117826 -Hartree energ DENC = -7350.76082682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13987116 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.04815234 eigenvalues EBANDS = -1304.24841839 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.98617480 eV energy without entropy = -63.03432714 energy(sigma->0) = -63.00222558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.1046151E+00 (-0.1044270E+00) number of electron 75.9999770 magnetization augmentation part 11.9539822 magnetization Broyden mixing: rms(total) = 0.18640E+01 rms(broyden)= 0.18595E+01 rms(prec ) = 0.21744E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7350.76082682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13987116 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.04674975 eigenvalues EBANDS = -1304.35163095 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.09078994 eV energy without entropy = -63.13753969 energy(sigma->0) = -63.10637319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.3735752E+01 (-0.2849029E+01) number of electron 75.9999793 magnetization augmentation part 11.0681179 magnetization Broyden mixing: rms(total) = 0.13486E+01 rms(broyden)= 0.13452E+01 rms(prec ) = 0.15705E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8491 0.8491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7443.36981405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36090481 PAW double counting = 6428.84828802 -6443.29198354 entropy T*S EENTRO = 0.01410077 eigenvalues EBANDS = -1211.67021565 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35503759 eV energy without entropy = -59.36913835 energy(sigma->0) = -59.35973784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1297536E+01 (-0.3860794E+01) number of electron 75.9999762 magnetization augmentation part 11.4446060 magnetization Broyden mixing: rms(total) = 0.14439E+01 rms(broyden)= 0.14355E+01 rms(prec ) = 0.20627E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 1.3477 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7443.96208433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49459328 PAW double counting = 7184.01204724 -7197.34711051 entropy T*S EENTRO = 0.01165193 eigenvalues EBANDS = -1213.61535276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65257310 eV energy without entropy = -60.66422503 energy(sigma->0) = -60.65645708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1999384E+01 (-0.2093180E+01) number of electron 75.9999788 magnetization augmentation part 11.0267914 magnetization Broyden mixing: rms(total) = 0.72475E+00 rms(broyden)= 0.71246E+00 rms(prec ) = 0.92570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 1.5999 0.9451 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7457.76861871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41599097 PAW double counting = 7900.85697879 -7913.95410596 entropy T*S EENTRO = 0.01159625 eigenvalues EBANDS = -1198.96871285 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.65318945 eV energy without entropy = -58.66478570 energy(sigma->0) = -58.65705487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.3236580E+00 (-0.1322960E+00) number of electron 75.9999784 magnetization augmentation part 11.0975201 magnetization Broyden mixing: rms(total) = 0.35730E+00 rms(broyden)= 0.35695E+00 rms(prec ) = 0.45754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 1.8569 1.0764 0.2507 0.6016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7457.36612625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46921057 PAW double counting = 8364.87190947 -8377.33587002 entropy T*S EENTRO = 0.04998344 eigenvalues EBANDS = -1199.77232070 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.32953144 eV energy without entropy = -58.37951488 energy(sigma->0) = -58.34619259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.4430382E-01 (-0.1677505E+00) number of electron 75.9999772 magnetization augmentation part 11.2307890 magnetization Broyden mixing: rms(total) = 0.54659E+00 rms(broyden)= 0.54156E+00 rms(prec ) = 0.79368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 2.0589 0.9858 0.9858 0.2576 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7459.03982728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58583651 PAW double counting = 8601.68031249 -8613.85621089 entropy T*S EENTRO = 0.04023246 eigenvalues EBANDS = -1198.53786060 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.37383526 eV energy without entropy = -58.41406773 energy(sigma->0) = -58.38724608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1980129E-01 (-0.3933451E+00) number of electron 75.9999787 magnetization augmentation part 11.0660136 magnetization Broyden mixing: rms(total) = 0.44065E+00 rms(broyden)= 0.43420E+00 rms(prec ) = 0.61324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9844 2.1767 1.4689 0.9614 0.7270 0.2862 0.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7460.19040239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68509578 PAW double counting = 8673.32009535 -8685.39482452 entropy T*S EENTRO = 0.01468633 eigenvalues EBANDS = -1197.58196915 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.39363655 eV energy without entropy = -58.40832288 energy(sigma->0) = -58.39853200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) : 0.5556217E-01 (-0.1548456E-01) number of electron 75.9999784 magnetization augmentation part 11.0857949 magnetization Broyden mixing: rms(total) = 0.29715E+00 rms(broyden)= 0.29708E+00 rms(prec ) = 0.42019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 2.4886 1.7452 1.0721 0.6481 0.6481 0.2657 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7460.91863518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71805647 PAW double counting = 8675.78278811 -8687.79504873 entropy T*S EENTRO = 0.03704646 eigenvalues EBANDS = -1196.91596356 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33807438 eV energy without entropy = -58.37512084 energy(sigma->0) = -58.35042320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.3676149E-01 (-0.1869950E-01) number of electron 75.9999781 magnetization augmentation part 11.1213043 magnetization Broyden mixing: rms(total) = 0.67106E-01 rms(broyden)= 0.64016E-01 rms(prec ) = 0.89734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 2.6260 1.8733 1.0320 0.7371 0.7371 0.7589 0.2662 0.3517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.29604290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74824591 PAW double counting = 8667.79418461 -8679.77423801 entropy T*S EENTRO = 0.04509316 eigenvalues EBANDS = -1196.57223771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.30131289 eV energy without entropy = -58.34640605 energy(sigma->0) = -58.31634394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 818 total energy-change (2. order) :-0.2134724E-01 (-0.1353401E-02) number of electron 75.9999780 magnetization augmentation part 11.1320688 magnetization Broyden mixing: rms(total) = 0.13403E-01 rms(broyden)= 0.99264E-02 rms(prec ) = 0.17073E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 2.8205 2.1439 1.0822 0.9967 0.9967 0.7401 0.7401 0.2662 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.13885312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72608152 PAW double counting = 8651.91752897 -8663.88330566 entropy T*S EENTRO = 0.04214938 eigenvalues EBANDS = -1196.73994327 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.32266013 eV energy without entropy = -58.36480951 energy(sigma->0) = -58.33670992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.8863859E-02 (-0.1121536E-02) number of electron 75.9999779 magnetization augmentation part 11.1439815 magnetization Broyden mixing: rms(total) = 0.64554E-01 rms(broyden)= 0.64049E-01 rms(prec ) = 0.93293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 2.6117 2.2918 1.4024 0.7513 0.7513 1.0515 0.8868 0.8868 0.2662 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.05550961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71698050 PAW double counting = 8630.19148216 -8642.15642802 entropy T*S EENTRO = 0.03954988 eigenvalues EBANDS = -1196.82128096 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33152399 eV energy without entropy = -58.37107387 energy(sigma->0) = -58.34470728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.9726197E-03 (-0.1676739E-02) number of electron 75.9999780 magnetization augmentation part 11.1297859 magnetization Broyden mixing: rms(total) = 0.20710E-01 rms(broyden)= 0.19765E-01 rms(prec ) = 0.28272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 2.7161 2.1622 1.7496 1.0182 1.0182 0.7476 0.7476 0.2662 0.3533 0.7687 0.6109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.05921237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71689116 PAW double counting = 8630.69394351 -8642.66171396 entropy T*S EENTRO = 0.04248244 eigenvalues EBANDS = -1196.81662420 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33055137 eV energy without entropy = -58.37303381 energy(sigma->0) = -58.34471219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.3932019E-02 (-0.1831506E-02) number of electron 75.9999779 magnetization augmentation part 11.1443724 magnetization Broyden mixing: rms(total) = 0.69181E-01 rms(broyden)= 0.68823E-01 rms(prec ) = 0.99848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 2.8528 2.5019 2.5019 1.1319 1.0139 1.0139 0.7542 0.7542 0.2662 0.3532 0.8203 0.6358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.04985731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71448283 PAW double counting = 8634.55640246 -8646.52570736 entropy T*S EENTRO = 0.03971689 eigenvalues EBANDS = -1196.82320295 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33448339 eV energy without entropy = -58.37420028 energy(sigma->0) = -58.34772235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.1885576E-02 (-0.8723326E-03) number of electron 75.9999780 magnetization augmentation part 11.1338535 magnetization Broyden mixing: rms(total) = 0.10707E-01 rms(broyden)= 0.98352E-02 rms(prec ) = 0.14507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 3.9478 2.5664 2.0629 1.4035 1.1030 1.1030 0.7478 0.7478 0.2662 0.9326 0.3532 0.7745 0.6112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.04597343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71387426 PAW double counting = 8637.52629666 -8649.49581461 entropy T*S EENTRO = 0.04163210 eigenvalues EBANDS = -1196.82629485 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33259781 eV energy without entropy = -58.37422992 energy(sigma->0) = -58.34647518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.2095814E-02 (-0.1459567E-04) number of electron 75.9999780 magnetization augmentation part 11.1349330 magnetization Broyden mixing: rms(total) = 0.14308E-01 rms(broyden)= 0.14302E-01 rms(prec ) = 0.20920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 4.5091 2.6236 1.9827 1.9827 0.2662 0.3532 0.7513 0.7513 1.0647 1.0647 1.0096 0.8299 0.8299 0.5626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.01374424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70996690 PAW double counting = 8636.80537885 -8648.77341741 entropy T*S EENTRO = 0.04136013 eigenvalues EBANDS = -1196.85791990 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33469363 eV energy without entropy = -58.37605376 energy(sigma->0) = -58.34848034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.3203646E-03 (-0.2579111E-04) number of electron 75.9999780 magnetization augmentation part 11.1332863 magnetization Broyden mixing: rms(total) = 0.48184E-02 rms(broyden)= 0.47094E-02 rms(prec ) = 0.69007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 5.7191 2.7563 2.3069 1.9973 1.0955 1.0955 1.1729 0.2662 0.7490 0.7490 0.3532 1.0666 0.8398 0.8398 0.5803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.01791350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70924047 PAW double counting = 8637.14636494 -8649.11435937 entropy T*S EENTRO = 0.04166905 eigenvalues EBANDS = -1196.85369763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33501399 eV energy without entropy = -58.37668304 energy(sigma->0) = -58.34890367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2912198E-03 (-0.1220272E-04) number of electron 75.9999780 magnetization augmentation part 11.1320952 magnetization Broyden mixing: rms(total) = 0.20851E-02 rms(broyden)= 0.19123E-02 rms(prec ) = 0.27819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 6.6221 2.9911 2.4281 2.0586 1.4675 1.4675 0.2662 0.3532 0.7496 0.7496 1.0154 1.0154 1.0269 0.8590 0.8590 0.5813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.03544044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70977911 PAW double counting = 8638.01496652 -8649.98347730 entropy T*S EENTRO = 0.04194099 eigenvalues EBANDS = -1196.83675614 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33530521 eV energy without entropy = -58.37724620 energy(sigma->0) = -58.34928554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1147767E-03 (-0.8944862E-06) number of electron 75.9999780 magnetization augmentation part 11.1319991 magnetization Broyden mixing: rms(total) = 0.22003E-02 rms(broyden)= 0.21916E-02 rms(prec ) = 0.31764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5912 7.1961 2.9025 2.9025 2.0300 1.7029 1.7029 1.1122 1.1122 0.2662 0.3532 0.7497 0.7497 0.9443 0.9443 0.9646 0.8363 0.5810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.04398805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71009389 PAW double counting = 8637.76620975 -8649.73513375 entropy T*S EENTRO = 0.04197861 eigenvalues EBANDS = -1196.82826249 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33541999 eV energy without entropy = -58.37739860 energy(sigma->0) = -58.34941286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.2784588E-04 (-0.1948840E-06) number of electron 75.9999780 magnetization augmentation part 11.1320463 magnetization Broyden mixing: rms(total) = 0.20340E-02 rms(broyden)= 0.20338E-02 rms(prec ) = 0.29504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6301 7.5548 3.6676 2.6808 2.2608 1.9156 1.3785 1.3785 0.2662 0.3532 0.7497 0.7497 1.0717 1.0717 0.9681 0.9681 0.8626 0.8626 0.5812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.04151669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70987094 PAW double counting = 8637.53966430 -8649.50837125 entropy T*S EENTRO = 0.04196225 eigenvalues EBANDS = -1196.83073943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33544783 eV energy without entropy = -58.37741009 energy(sigma->0) = -58.34943525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.1501624E-04 (-0.1452073E-05) number of electron 75.9999780 magnetization augmentation part 11.1324522 magnetization Broyden mixing: rms(total) = 0.38073E-03 rms(broyden)= 0.31190E-03 rms(prec ) = 0.44471E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6510 7.7849 3.8805 2.6155 2.5077 1.8577 1.5526 1.5526 0.2662 0.3532 1.1124 1.1124 0.7497 0.7497 1.0364 1.0364 0.9021 0.9021 0.8149 0.5813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.04127495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70976910 PAW double counting = 8637.39570615 -8649.36444124 entropy T*S EENTRO = 0.04187313 eigenvalues EBANDS = -1196.83077710 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33546285 eV energy without entropy = -58.37733598 energy(sigma->0) = -58.34942056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.9994674E-05 (-0.7763083E-07) number of electron 75.9999780 magnetization augmentation part 11.1324522 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1844.02117826 -Hartree energ DENC = -7461.04150624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70974457 PAW double counting = 8637.41236602 -8649.38104848 entropy T*S EENTRO = 0.04186154 eigenvalues EBANDS = -1196.83057230 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.33547284 eV energy without entropy = -58.37733438 energy(sigma->0) = -58.34942669 -------------------------------------------------------------------------------------------------------- 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 -96.2998 2 -96.2272 3 -76.6570 4 -86.0288 5 -86.0876 6 -86.1301 7 -85.4087 8 -85.3083 9 -87.4422 10 -85.1895 11 -87.2664 12 -85.4214 E-fermi : -7.2309 XC(G=0): -2.1846 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8551 2.00000 2 -31.0776 2.00000 3 -30.7518 2.00000 4 -30.1060 2.00000 5 -30.0510 2.00000 6 -29.9631 2.00000 7 -29.2146 2.00000 8 -29.1933 2.00000 9 -27.4633 2.00000 10 -20.9024 2.00000 11 -14.9761 2.00000 12 -14.4424 2.00000 13 -13.4246 2.00000 14 -13.2198 2.00000 15 -13.0618 2.00000 16 -12.5543 2.00000 17 -12.4301 2.00000 18 -12.3595 2.00000 19 -11.9234 2.00000 20 -11.6563 2.00000 21 -11.3507 2.00000 22 -11.2506 2.00000 23 -10.9740 2.00000 24 -10.9530 2.00000 25 -10.8407 2.00000 26 -10.4344 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.911 27.789 -0.003 -0.001 0.006 -0.005 -0.001 0.011 27.789 38.790 -0.004 -0.001 0.008 -0.007 -0.002 0.015 -0.003 -0.004 4.384 -0.000 0.001 8.182 -0.000 0.001 -0.001 -0.001 -0.000 4.387 -0.000 -0.000 8.187 -0.001 0.006 0.008 0.001 -0.000 4.389 0.001 -0.001 8.190 -0.005 -0.007 8.182 -0.000 0.001 15.278 -0.001 0.003 -0.001 -0.002 -0.000 8.187 -0.001 -0.001 15.288 -0.001 0.011 0.015 0.001 -0.001 8.190 0.003 -0.001 15.294 total augmentation occupancy for first ion, spin component: 1 12.577 -6.783 1.426 0.314 -1.007 -0.616 -0.131 0.429 -6.783 3.883 -0.954 -0.199 0.633 0.395 0.081 -0.263 1.426 -0.954 5.361 -0.180 0.727 -1.723 0.077 -0.310 0.314 -0.199 -0.180 5.969 -0.005 0.077 -2.028 0.003 -1.007 0.633 0.727 -0.005 6.092 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0.00000 ------------------------------------------------------------------------------------- Total -7.7384302 -16.3600840 -11.3909998 -3.2410385 1.1934000 1.2990832 in kB -12.3983374 -26.2117557 -18.2504016 -5.1927184 1.9120385 2.0813617 external PRESSURE = -18.9534982 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 ----------------------------------------------------------------------------------------------- 0.165E+02 -.260E+02 -.736E+01 -.193E+02 0.278E+02 0.797E+01 0.274E+01 -.140E+01 -.794E+00 0.245E-02 -.500E-02 -.361E-03 0.511E+01 -.117E+02 -.239E+02 -.150E+02 0.376E+01 0.255E+02 0.104E+02 0.797E+01 -.233E+01 -.308E-02 0.574E-02 0.207E-02 0.766E+02 -.787E+00 -.572E+02 -.912E+02 -.120E+02 0.647E+02 0.146E+02 0.129E+02 -.742E+01 -.519E-03 0.604E-02 0.139E-02 0.305E+02 -.214E+03 0.334E+03 -.281E+02 0.242E+03 -.376E+03 -.229E+01 -.285E+02 0.415E+02 0.137E-02 -.570E-02 0.244E-02 -.144E+03 -.210E+03 -.306E+03 0.168E+03 0.239E+03 0.341E+03 -.232E+02 -.291E+02 -.344E+02 -.228E-03 -.630E-02 -.242E-02 0.389E+03 -.771E+02 -.110E+03 -.439E+03 0.711E+02 0.124E+03 0.495E+02 0.593E+01 -.134E+02 0.558E-02 -.323E-02 -.110E-02 0.364E+03 -.492E+01 -.236E+03 -.404E+03 0.184E+02 0.261E+03 0.389E+02 -.126E+02 -.246E+02 0.319E-02 0.573E-02 -.779E-03 -.265E+02 0.287E+03 -.312E+03 0.356E+02 -.325E+03 0.341E+03 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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 0.625 0.935 0.492 2.052 2 0.594 0.867 0.476 1.937 3 1.032 1.900 0.020 2.952 4 1.476 3.742 0.006 5.224 5 1.476 3.742 0.006 5.224 6 1.476 3.752 0.006 5.234 7 1.475 3.755 0.006 5.236 8 1.476 3.744 0.006 5.226 9 1.497 3.624 0.011 5.132 10 1.475 3.753 0.006 5.234 11 1.505 3.599 0.006 5.109 12 1.508 3.537 0.003 5.048 -------------------------------------------------- tot 15.61 36.95 1.04 53.61 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 196.941 User time (sec): 196.065 System time (sec): 0.876 Elapsed time (sec): 197.116 Maximum memory used (kb): 913592. Average memory used (kb): N/A Minor page faults: 185331 Major page faults: 0 Voluntary context switches: 3098