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 2024.09.19 23:03:55 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 0.317 0.774 0.531- 4 1.56 6 1.57 5 1.58 3 1.83 2 0.321 0.335 0.540- 10 1.53 8 1.60 7 1.63 12 2.13 3 0.415 0.619 0.516- 9 1.36 1 1.83 4 0.318 0.856 0.399- 1 1.56 5 0.385 0.855 0.649- 1 1.58 6 0.172 0.731 0.572- 1 1.57 7 0.211 0.426 0.619- 2 1.63 8 0.311 0.203 0.630- 2 1.60 9 0.535 0.664 0.470- 3 1.36 10 0.274 0.305 0.397- 2 1.53 11 0.434 0.488 0.397- 12 0.533 0.318 0.529- 2 2.13 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) 0.317172170 0.773791420 0.530943390 0.320593010 0.334762430 0.539623440 0.414521310 0.619047780 0.515851850 0.318427980 0.855837760 0.398570880 0.384686600 0.855250580 0.648848640 0.171670260 0.730529950 0.571862110 0.210803320 0.425735210 0.619242420 0.310726080 0.202581310 0.629599170 0.534705690 0.664455450 0.469838350 0.274410860 0.304821600 0.396796710 0.433776330 0.487946230 0.397280540 0.532910120 0.317992050 0.528813260 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) 0.31717217 0.77379142 0.53094339 0.32059301 0.33476243 0.53962344 0.41452131 0.61904778 0.51585185 0.31842798 0.85583776 0.39857088 0.38468660 0.85525058 0.64884864 0.17167026 0.73052995 0.57186211 0.21080332 0.42573521 0.61924242 0.31072608 0.20258131 0.62959917 0.53470569 0.66445545 0.46983835 0.27441086 0.30482160 0.39679671 0.43377633 0.48794623 0.39728054 0.53291012 0.31799205 0.52881326 position of ions in cartesian coordinates (Angst): 3.17172170 7.73791420 5.30943390 3.20593010 3.34762430 5.39623440 4.14521310 6.19047780 5.15851850 3.18427980 8.55837760 3.98570880 3.84686600 8.55250580 6.48848640 1.71670260 7.30529950 5.71862110 2.10803320 4.25735210 6.19242420 3.10726080 2.02581310 6.29599170 5.34705690 6.64455450 4.69838350 2.74410860 3.04821600 3.96796710 4.33776330 4.87946230 3.97280540 5.32910120 3.17992050 5.28813260 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2277 Maximum index for augmentation-charges 4066 (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 : 904 total energy-change (2. order) : 0.7991981E+03 (-0.2574668E+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 = 1665.23749792 -Hartree energ DENC = -7175.94902438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.49498708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01938312 eigenvalues EBANDS = -437.37983806 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 799.19810811 eV energy without entropy = 799.21749122 energy(sigma->0) = 799.20456914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6904477E+03 (-0.6732438E+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 = 1665.23749792 -Hartree energ DENC = -7175.94902438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.49498708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00329759 eigenvalues EBANDS = -1127.85019077 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.75043610 eV energy without entropy = 108.74713850 energy(sigma->0) = 108.74933690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1683877E+03 (-0.1676932E+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 = 1665.23749792 -Hartree energ DENC = -7175.94902438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.49498708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00689141 eigenvalues EBANDS = -1296.24146774 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63724704 eV energy without entropy = -59.64413846 energy(sigma->0) = -59.63954418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5144879E+01 (-0.5117470E+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 = 1665.23749792 -Hartree energ DENC = -7175.94902438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.49498708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159903 eigenvalues EBANDS = -1301.39105397 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.78212567 eV energy without entropy = -64.79372470 energy(sigma->0) = -64.78599201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.6979260E-01 (-0.6970026E-01) number of electron 76.0000064 magnetization augmentation part 12.0684241 magnetization Broyden mixing: rms(total) = 0.19408E+01 rms(broyden)= 0.19371E+01 rms(prec ) = 0.23132E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7175.94902438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.49498708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1301.46084390 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.85191827 eV energy without entropy = -64.86351462 energy(sigma->0) = -64.85578372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.5411952E+01 (-0.2495214E+01) number of electron 76.0000061 magnetization augmentation part 11.0678244 magnetization Broyden mixing: rms(total) = 0.11345E+01 rms(broyden)= 0.11326E+01 rms(prec ) = 0.12288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 0.9939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7277.28511073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26371181 PAW double counting = 6429.16229656 -6443.95512709 entropy T*S EENTRO = 0.01165486 eigenvalues EBANDS = -1198.60739303 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43996591 eV energy without entropy = -59.45162078 energy(sigma->0) = -59.44385087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.2487442E+00 (-0.4476339E+00) number of electron 76.0000058 magnetization augmentation part 11.1801544 magnetization Broyden mixing: rms(total) = 0.57046E+00 rms(broyden)= 0.56928E+00 rms(prec ) = 0.68730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 1.4604 0.7165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7276.01278617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32190558 PAW double counting = 7392.57090844 -7405.79369418 entropy T*S EENTRO = 0.01386010 eigenvalues EBANDS = -1201.26141720 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19122173 eV energy without entropy = -59.20508183 energy(sigma->0) = -59.19584176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1808843E+00 (-0.1666983E+00) number of electron 76.0000059 magnetization augmentation part 11.0981013 magnetization Broyden mixing: rms(total) = 0.33240E+00 rms(broyden)= 0.33097E+00 rms(prec ) = 0.39385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 1.8169 1.0536 0.5131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7283.31227059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83076542 PAW double counting = 8055.62961643 -8068.27431548 entropy T*S EENTRO = 0.01260102 eigenvalues EBANDS = -1194.86673598 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.01033747 eV energy without entropy = -59.02293849 energy(sigma->0) = -59.01453781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.7167636E-01 (-0.3630865E-01) number of electron 76.0000059 magnetization augmentation part 11.1188193 magnetization Broyden mixing: rms(total) = 0.86565E-01 rms(broyden)= 0.86023E-01 rms(prec ) = 0.11041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2300 2.2679 1.1896 0.9470 0.5153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7284.98056663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00927519 PAW double counting = 8466.87936727 -8478.96852123 entropy T*S EENTRO = 0.01469312 eigenvalues EBANDS = -1193.86291055 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93866112 eV energy without entropy = -58.95335423 energy(sigma->0) = -58.94355882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.9013406E-02 (-0.4340443E-02) number of electron 76.0000059 magnetization augmentation part 11.1229614 magnetization Broyden mixing: rms(total) = 0.35305E-01 rms(broyden)= 0.35251E-01 rms(prec ) = 0.55921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2265 2.3865 1.3989 1.0794 0.7509 0.5167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7286.77409722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12728901 PAW double counting = 8609.77464610 -8621.65869559 entropy T*S EENTRO = 0.01547041 eigenvalues EBANDS = -1192.40228894 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94767452 eV energy without entropy = -58.96314493 energy(sigma->0) = -58.95283132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1860098E-02 (-0.9531524E-03) number of electron 76.0000059 magnetization augmentation part 11.1163769 magnetization Broyden mixing: rms(total) = 0.20401E-01 rms(broyden)= 0.20369E-01 rms(prec ) = 0.35918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 2.4178 2.0341 0.9594 0.9594 0.5178 0.7281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.80848177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18737047 PAW double counting = 8610.87656222 -8622.74135611 entropy T*S EENTRO = 0.01337981 eigenvalues EBANDS = -1191.44701094 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94953462 eV energy without entropy = -58.96291443 energy(sigma->0) = -58.95399456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.2909873E-02 (-0.1630196E-03) number of electron 76.0000059 magnetization augmentation part 11.1171868 magnetization Broyden mixing: rms(total) = 0.83005E-02 rms(broyden)= 0.82816E-02 rms(prec ) = 0.22118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 2.6416 2.2636 0.5166 1.0826 1.0826 1.0826 0.7242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.97455530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18835183 PAW double counting = 8578.78642681 -8590.64549644 entropy T*S EENTRO = 0.01314434 eigenvalues EBANDS = -1191.29031743 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95244449 eV energy without entropy = -58.96558884 energy(sigma->0) = -58.95682594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.3105112E-02 (-0.1551869E-03) number of electron 76.0000059 magnetization augmentation part 11.1177163 magnetization Broyden mixing: rms(total) = 0.69043E-02 rms(broyden)= 0.68959E-02 rms(prec ) = 0.14481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 3.1665 2.4302 1.7115 0.5167 0.9736 0.9736 0.9883 0.7086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.92163803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18313972 PAW double counting = 8564.54825317 -8576.40618674 entropy T*S EENTRO = 0.01301478 eigenvalues EBANDS = -1191.34213421 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95554960 eV energy without entropy = -58.96856439 energy(sigma->0) = -58.95988787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.3322175E-02 (-0.1400098E-03) number of electron 76.0000059 magnetization augmentation part 11.1170951 magnetization Broyden mixing: rms(total) = 0.46482E-02 rms(broyden)= 0.46248E-02 rms(prec ) = 0.77233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 3.6003 2.4483 2.0460 0.5166 1.0327 1.0327 0.7255 0.9500 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.76934800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17477186 PAW double counting = 8564.08779163 -8575.95058606 entropy T*S EENTRO = 0.01286583 eigenvalues EBANDS = -1191.48436876 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95887178 eV energy without entropy = -58.97173761 energy(sigma->0) = -58.96316039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1240856E-02 (-0.2428920E-04) number of electron 76.0000059 magnetization augmentation part 11.1168434 magnetization Broyden mixing: rms(total) = 0.22765E-02 rms(broyden)= 0.22733E-02 rms(prec ) = 0.47538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 4.4479 2.5266 2.0776 0.5166 1.1693 1.1693 1.0825 0.7135 0.9326 0.9326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.72871240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17344668 PAW double counting = 8571.07458883 -8582.93771130 entropy T*S EENTRO = 0.01287349 eigenvalues EBANDS = -1191.52459965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96011264 eV energy without entropy = -58.97298613 energy(sigma->0) = -58.96440380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1003941E-02 (-0.1135761E-04) number of electron 76.0000059 magnetization augmentation part 11.1171270 magnetization Broyden mixing: rms(total) = 0.13682E-02 rms(broyden)= 0.13663E-02 rms(prec ) = 0.27775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6276 5.1149 2.6416 2.2047 1.8089 0.5166 0.7120 0.9853 0.9853 1.0019 1.0019 0.9302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.65318064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16846300 PAW double counting = 8573.36514509 -8585.22799688 entropy T*S EENTRO = 0.01288621 eigenvalues EBANDS = -1191.59643506 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96111658 eV energy without entropy = -58.97400278 energy(sigma->0) = -58.96541198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.4901119E-03 (-0.3288668E-05) number of electron 76.0000059 magnetization augmentation part 11.1170859 magnetization Broyden mixing: rms(total) = 0.96194E-03 rms(broyden)= 0.96160E-03 rms(prec ) = 0.16920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7641 6.3094 2.9000 2.4092 2.0152 0.5166 1.1810 1.1810 0.7119 0.9584 0.9584 1.0869 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.62934734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16743513 PAW double counting = 8574.66592045 -8586.52879478 entropy T*S EENTRO = 0.01289028 eigenvalues EBANDS = -1191.61971214 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96160669 eV energy without entropy = -58.97449697 energy(sigma->0) = -58.96590345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.3541259E-03 (-0.3665824E-05) number of electron 76.0000059 magnetization augmentation part 11.1171239 magnetization Broyden mixing: rms(total) = 0.63601E-03 rms(broyden)= 0.63518E-03 rms(prec ) = 0.93707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7551 6.5568 3.2118 2.4750 2.0354 0.5166 1.2551 1.2551 0.7112 1.0523 0.9838 0.9838 0.8900 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.61831373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16737310 PAW double counting = 8573.99453047 -8585.85768938 entropy T*S EENTRO = 0.01290005 eigenvalues EBANDS = -1191.63076303 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96196081 eV energy without entropy = -58.97486086 energy(sigma->0) = -58.96626083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.7690115E-04 (-0.4709788E-06) number of electron 76.0000059 magnetization augmentation part 11.1170299 magnetization Broyden mixing: rms(total) = 0.45059E-03 rms(broyden)= 0.45014E-03 rms(prec ) = 0.63006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7991 7.1162 3.3376 2.5125 2.1687 1.4935 1.4935 0.5166 1.0630 1.0366 1.0366 0.9541 0.9541 0.7077 0.7973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.61337295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16741943 PAW double counting = 8573.80198643 -8585.66510590 entropy T*S EENTRO = 0.01289288 eigenvalues EBANDS = -1191.63585930 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96203771 eV energy without entropy = -58.97493060 energy(sigma->0) = -58.96633534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.7142574E-04 (-0.5986796E-06) number of electron 76.0000059 magnetization augmentation part 11.1170768 magnetization Broyden mixing: rms(total) = 0.17072E-03 rms(broyden)= 0.17019E-03 rms(prec ) = 0.25955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8277 7.5942 3.8923 2.6413 2.3100 1.9030 0.5166 1.0973 1.0973 0.9589 0.9589 1.0224 0.9656 0.9656 0.7066 0.7850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.60641654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16723993 PAW double counting = 8572.90040392 -8584.76353356 entropy T*S EENTRO = 0.01289436 eigenvalues EBANDS = -1191.64269896 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96210914 eV energy without entropy = -58.97500351 energy(sigma->0) = -58.96640726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.1615756E-04 (-0.8182032E-07) number of electron 76.0000059 magnetization augmentation part 11.1170714 magnetization Broyden mixing: rms(total) = 0.15450E-03 rms(broyden)= 0.15445E-03 rms(prec ) = 0.20924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8591 7.8772 4.0730 2.7463 2.4459 1.9242 1.2758 1.2758 0.5166 1.1140 1.1140 0.9580 0.9580 1.0353 0.9489 0.7058 0.7775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.60504773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16725812 PAW double counting = 8572.84286083 -8584.70594332 entropy T*S EENTRO = 0.01289314 eigenvalues EBANDS = -1191.64414803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96212530 eV energy without entropy = -58.97501843 energy(sigma->0) = -58.96642301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1451796E-04 (-0.9608847E-07) number of electron 76.0000059 magnetization augmentation part 11.1170669 magnetization Broyden mixing: rms(total) = 0.95515E-04 rms(broyden)= 0.95371E-04 rms(prec ) = 0.12168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8700 7.9540 4.5980 2.8528 2.4333 2.0042 1.6284 1.3723 0.5166 1.0524 1.0524 0.9835 0.9835 0.9931 0.9463 0.9463 0.7057 0.7669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.60366935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16724991 PAW double counting = 8572.86412096 -8584.72716508 entropy T*S EENTRO = 0.01289236 eigenvalues EBANDS = -1191.64557032 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96213982 eV energy without entropy = -58.97503218 energy(sigma->0) = -58.96643727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.6440474E-05 (-0.2703751E-07) number of electron 76.0000059 magnetization augmentation part 11.1170669 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1665.23749792 -Hartree energ DENC = -7287.60243748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16722380 PAW double counting = 8572.98650512 -8584.84948330 entropy T*S EENTRO = 0.01289264 eigenvalues EBANDS = -1191.64684875 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.96214626 eV energy without entropy = -58.97503889 energy(sigma->0) = -58.96644380 -------------------------------------------------------------------------------------------------------- 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 -96.6708 2 -96.4800 3 -77.4548 4 -86.5683 5 -86.6429 6 -86.5359 7 -85.9467 8 -85.3048 9 -87.7075 10 -86.0498 11 -85.5047 12 -82.9014 E-fermi : -6.5928 XC(G=0): -2.2075 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.7127 2.00000 2 -31.2531 2.00000 3 -30.6242 2.00000 4 -30.5934 2.00000 5 -30.5444 2.00000 6 -29.9199 2.00000 7 -29.2920 2.00000 8 -28.4550 2.00000 9 -25.9511 2.00000 10 -20.7686 2.00000 11 -15.1647 2.00000 12 -14.0216 2.00000 13 -13.7599 2.00000 14 -13.5429 2.00000 15 -12.9488 2.00000 16 -12.7531 2.00000 17 -12.4313 2.00000 18 -12.2711 2.00000 19 -11.9465 2.00000 20 -11.5743 2.00000 21 -11.4764 2.00000 22 -11.4246 2.00000 23 -11.4076 2.00000 24 -10.8750 2.00000 25 -10.8624 2.00000 26 -10.7788 2.00000 27 -10.6666 2.00000 28 -10.3902 2.00000 29 -10.3010 2.00000 30 -10.2388 2.00000 31 -9.7838 2.00000 32 -9.6388 2.00000 33 -9.3657 2.00000 34 -8.7969 2.00000 35 -8.2136 2.00000 36 -7.2049 2.00013 37 -7.0732 2.00355 38 -6.7592 1.99544 39 -5.8851 -0.00001 40 -2.7929 -0.00000 41 -1.3622 -0.00000 42 -0.6968 0.00000 43 0.8198 0.00000 44 0.9938 0.00000 45 1.2123 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.7138 2.00000 2 -31.2545 2.00000 3 -30.6254 2.00000 4 -30.5948 2.00000 5 -30.5457 2.00000 6 -29.9211 2.00000 7 -29.2936 2.00000 8 -28.4564 2.00000 9 -25.9526 2.00000 10 -20.7690 2.00000 11 -15.1654 2.00000 12 -14.0223 2.00000 13 -13.7607 2.00000 14 -13.5441 2.00000 15 -12.9497 2.00000 16 -12.7542 2.00000 17 -12.4327 2.00000 18 -12.2724 2.00000 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augment 148.92099 152.60923 150.47637 -0.89249 -1.90421 2.84150 Kinetic 1600.33951 1631.81513 1616.47340 -8.87172 -18.31026 22.26567 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.3587881 -10.9070717 -11.2162069 3.5804900 -2.6860860 5.2390317 in kB -31.0162115 -17.4750630 -17.9703524 5.7365799 -4.3035862 8.3938577 external PRESSURE = -22.1538756 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 ----------------------------------------------------------------------------------------------- 0.229E+02 -.197E+02 -.982E+01 -.246E+02 0.207E+02 0.805E+01 0.116E+01 -.113E+01 0.160E+01 0.357E-03 0.142E-04 0.198E-03 -.360E+02 0.322E+01 -.512E+02 0.283E+02 -.120E+02 0.496E+02 0.114E+02 0.802E+01 0.341E+01 0.863E-04 -.358E-04 -.202E-03 0.688E+02 0.191E+02 -.126E+03 -.802E+02 -.394E+02 0.151E+03 0.129E+02 0.185E+02 -.261E+02 -.131E-03 0.583E-05 -.102E-03 0.540E+02 -.198E+03 0.336E+03 -.535E+02 0.227E+03 -.381E+03 -.456E+00 -.276E+02 0.448E+02 0.337E-03 -.181E-03 0.189E-03 -.128E+03 -.174E+03 -.317E+03 0.149E+03 0.201E+03 0.355E+03 -.213E+02 -.278E+02 -.383E+02 0.139E-03 -.344E-04 -.162E-04 0.385E+03 -.154E+02 -.105E+03 -.433E+03 0.114E+01 0.119E+03 0.483E+02 0.141E+02 -.136E+02 0.871E-03 -.619E-04 -.748E-04 0.291E+03 -.577E+02 -.236E+03 -.323E+03 0.808E+02 0.259E+03 0.335E+02 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5.30943 -0.513881 -0.150608 -0.179257 3.20593 3.34762 5.39623 3.744101 -0.795089 1.856069 4.14521 6.19048 5.15852 1.508419 -1.763032 -0.659520 3.18428 8.55838 3.98571 0.002731 0.486438 -0.617307 3.84687 8.55251 6.48849 0.065604 -0.470066 -0.254538 1.71670 7.30530 5.71862 -0.101748 -0.094242 0.043651 2.10803 4.25735 6.19242 1.499439 0.097005 -0.941664 3.10726 2.02581 6.29599 0.111579 0.177442 -0.224076 5.34706 6.64455 4.69838 0.847496 1.264734 0.791726 2.74411 3.04822 3.96797 -0.973761 -0.589325 -1.695754 4.33776 4.87946 3.97281 -2.284168 1.552597 1.210690 5.32910 3.17992 5.28813 -3.905809 0.284146 0.669980 ----------------------------------------------------------------------------------- total drift: -0.002107 0.026468 0.016086 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.9621462565 eV energy without entropy= -58.9750388944 energy(sigma->0) = -58.96644380 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.634 0.948 0.502 2.084 2 0.604 0.828 0.429 1.862 3 1.068 1.806 0.030 2.904 4 1.477 3.752 0.007 5.236 5 1.478 3.735 0.006 5.219 6 1.477 3.746 0.006 5.229 7 1.478 3.721 0.005 5.205 8 1.476 3.741 0.006 5.223 9 1.497 3.644 0.015 5.155 10 1.477 3.766 0.007 5.250 11 1.505 3.577 0.003 5.085 12 1.484 3.626 0.001 5.112 -------------------------------------------------- tot 15.65 36.89 1.02 53.56 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 187.557 User time (sec): 186.629 System time (sec): 0.928 Elapsed time (sec): 187.717 Maximum memory used (kb): 912480. Average memory used (kb): N/A Minor page faults: 175309 Major page faults: 0 Voluntary context switches: 3163