vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:30:37 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.306 0.764 0.531- 6 1.58 4 1.58 5 1.59 3 1.91 2 0.349 0.339 0.523- 8 1.58 10 1.60 7 1.63 12 1.66 11 1.99 3 0.416 0.608 0.533- 9 1.38 11 1.63 1 1.91 4 0.315 0.844 0.395- 1 1.58 5 0.384 0.839 0.647- 1 1.59 6 0.157 0.733 0.572- 1 1.58 7 0.249 0.452 0.586- 2 1.63 8 0.335 0.232 0.639- 2 1.58 9 0.537 0.660 0.492- 3 1.38 10 0.261 0.286 0.400- 2 1.60 11 0.402 0.497 0.415- 3 1.63 2 1.99 12 0.513 0.319 0.514- 2 1.66 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) 0.306319610 0.764007060 0.530883580 0.348661160 0.339495180 0.523471890 0.416032010 0.607552910 0.533058170 0.314703190 0.843752660 0.394849560 0.384129220 0.838847370 0.647289840 0.157021970 0.733349300 0.571966100 0.249172160 0.451534400 0.586418420 0.335439670 0.231918890 0.638738610 0.536653860 0.660401950 0.491534060 0.261382790 0.285792370 0.400482810 0.402173330 0.496927470 0.414516750 0.512714770 0.319172250 0.514060970 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) 0.30631961 0.76400706 0.53088358 0.34866116 0.33949518 0.52347189 0.41603201 0.60755291 0.53305817 0.31470319 0.84375266 0.39484956 0.38412922 0.83884737 0.64728984 0.15702197 0.73334930 0.57196610 0.24917216 0.45153440 0.58641842 0.33543967 0.23191889 0.63873861 0.53665386 0.66040195 0.49153406 0.26138279 0.28579237 0.40048281 0.40217333 0.49692747 0.41451675 0.51271477 0.31917225 0.51406097 position of ions in cartesian coordinates (Angst): 3.06319610 7.64007060 5.30883580 3.48661160 3.39495180 5.23471890 4.16032010 6.07552910 5.33058170 3.14703190 8.43752660 3.94849560 3.84129220 8.38847370 6.47289840 1.57021970 7.33349300 5.71966100 2.49172160 4.51534400 5.86418420 3.35439670 2.31918890 6.38738610 5.36653860 6.60401950 4.91534060 2.61382790 2.85792370 4.00482810 4.02173330 4.96927470 4.14516750 5.12714770 3.19172250 5.14060970 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2280 Maximum index for augmentation-charges 4057 (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 : 920 total energy-change (2. order) : 0.7918759E+03 (-0.2598815E+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 = 2048.01788238 -Hartree energ DENC = -7546.19402760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68747364 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02906394 eigenvalues EBANDS = -458.47833821 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.87592280 eV energy without entropy = 791.84685886 energy(sigma->0) = 791.86623482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6895163E+03 (-0.6716413E+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 = 2048.01788238 -Hartree energ DENC = -7546.19402760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68747364 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00267095 eigenvalues EBANDS = -1147.96823701 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.35963102 eV energy without entropy = 102.35696007 energy(sigma->0) = 102.35874070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) :-0.1646443E+03 (-0.1641889E+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 = 2048.01788238 -Hartree energ DENC = -7546.19402760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68747364 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01318578 eigenvalues EBANDS = -1312.62307950 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.28469664 eV energy without entropy = -62.29788242 energy(sigma->0) = -62.28909190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4903302E+01 (-0.4875718E+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 = 2048.01788238 -Hartree energ DENC = -7546.19402760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68747364 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159737 eigenvalues EBANDS = -1317.52479271 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.18799827 eV energy without entropy = -67.19959564 energy(sigma->0) = -67.19186406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5735512E-01 (-0.5717476E-01) number of electron 75.9999875 magnetization augmentation part 12.0605747 magnetization Broyden mixing: rms(total) = 0.19273E+01 rms(broyden)= 0.19233E+01 rms(prec ) = 0.22467E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7546.19402760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68747364 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1317.58214680 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.24535339 eV energy without entropy = -67.25694972 energy(sigma->0) = -67.24921884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.5033599E+01 (-0.1954467E+01) number of electron 75.9999886 magnetization augmentation part 11.2004060 magnetization Broyden mixing: rms(total) = 0.10388E+01 rms(broyden)= 0.10380E+01 rms(prec ) = 0.11006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2104 1.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7644.10629692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26573998 PAW double counting = 6475.26610612 -6490.02212818 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1218.37715859 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21175489 eV energy without entropy = -62.22335143 energy(sigma->0) = -62.21562040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.2037874E+00 (-0.1455297E+00) number of electron 75.9999884 magnetization augmentation part 11.1852012 magnetization Broyden mixing: rms(total) = 0.40533E+00 rms(broyden)= 0.40527E+00 rms(prec ) = 0.45302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.0587 1.5150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7652.98231656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96159319 PAW double counting = 7750.94571742 -7764.25344638 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1211.44149777 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.00796746 eV energy without entropy = -62.01956394 energy(sigma->0) = -62.01183295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.5564441E-01 (-0.1559301E-01) number of electron 75.9999885 magnetization augmentation part 11.1796901 magnetization Broyden mixing: rms(total) = 0.16034E+00 rms(broyden)= 0.16028E+00 rms(prec ) = 0.19061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 2.1971 0.9391 1.1357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7658.62300588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36987837 PAW double counting = 8410.12102555 -8422.66550133 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1206.91670240 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.95232305 eV energy without entropy = -61.96391952 energy(sigma->0) = -61.95618854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1584006E-01 (-0.3932637E-02) number of electron 75.9999885 magnetization augmentation part 11.1805084 magnetization Broyden mixing: rms(total) = 0.39060E-01 rms(broyden)= 0.39012E-01 rms(prec ) = 0.67277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.3787 1.2602 1.1051 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7662.22199605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63767395 PAW double counting = 8768.37162820 -8780.48702179 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1203.99874995 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93648299 eV energy without entropy = -61.94807948 energy(sigma->0) = -61.94034848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.4785616E-02 (-0.1396653E-02) number of electron 75.9999885 magnetization augmentation part 11.1750795 magnetization Broyden mixing: rms(total) = 0.23776E-01 rms(broyden)= 0.23759E-01 rms(prec ) = 0.44258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 2.4465 1.7540 0.9496 0.9496 0.8740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7663.89216586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73673996 PAW double counting = 8807.46164202 -8819.51350706 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1202.48638910 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93169737 eV energy without entropy = -61.94329387 energy(sigma->0) = -61.93556287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1107290E-02 (-0.3214497E-03) number of electron 75.9999885 magnetization augmentation part 11.1760669 magnetization Broyden mixing: rms(total) = 0.10387E-01 rms(broyden)= 0.10366E-01 rms(prec ) = 0.27654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 2.5470 2.1311 1.0672 0.9096 1.0247 1.0247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.32701617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74869486 PAW double counting = 8774.61808767 -8786.65178247 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -1202.08055664 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93059008 eV energy without entropy = -61.94218659 energy(sigma->0) = -61.93445558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1011 total energy-change (2. order) :-0.1393166E-02 (-0.2039063E-03) number of electron 75.9999885 magnetization augmentation part 11.1761882 magnetization Broyden mixing: rms(total) = 0.76944E-02 rms(broyden)= 0.76889E-02 rms(prec ) = 0.17553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 2.8516 2.3222 1.4444 0.9467 0.9467 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.56151810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75146589 PAW double counting = 8752.00951240 -8764.04770916 entropy T*S EENTRO = 0.01159652 eigenvalues EBANDS = -1201.84571696 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93198325 eV energy without entropy = -61.94357976 energy(sigma->0) = -61.93584875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2638597E-02 (-0.1207126E-03) number of electron 75.9999885 magnetization augmentation part 11.1759269 magnetization Broyden mixing: rms(total) = 0.71154E-02 rms(broyden)= 0.71008E-02 rms(prec ) = 0.11442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6225 3.7632 2.4610 1.8857 1.0755 1.0755 0.9582 0.8805 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.57851383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74495934 PAW double counting = 8747.93466773 -8759.97916586 entropy T*S EENTRO = 0.01159653 eigenvalues EBANDS = -1201.81855192 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93462184 eV energy without entropy = -61.94621837 energy(sigma->0) = -61.93848735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.2337794E-02 (-0.6592895E-04) number of electron 75.9999885 magnetization augmentation part 11.1753549 magnetization Broyden mixing: rms(total) = 0.38243E-02 rms(broyden)= 0.38220E-02 rms(prec ) = 0.65445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5926 4.1815 2.4585 2.0908 1.0620 1.0620 0.9734 0.8783 0.8783 0.7483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.55203655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74050079 PAW double counting = 8755.91657087 -8767.96468354 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.83929391 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93695964 eV energy without entropy = -61.94855618 energy(sigma->0) = -61.94082515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1366500E-02 (-0.1390463E-04) number of electron 75.9999885 magnetization augmentation part 11.1757314 magnetization Broyden mixing: rms(total) = 0.18210E-02 rms(broyden)= 0.18200E-02 rms(prec ) = 0.39347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7093 4.9721 2.5586 2.2179 1.2791 1.2791 1.0459 1.0459 0.9229 0.8856 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.47894817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73510703 PAW double counting = 8764.77893102 -8776.82440870 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.91099002 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93832614 eV energy without entropy = -61.94992268 energy(sigma->0) = -61.94219165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.8390541E-03 (-0.4913725E-05) number of electron 75.9999885 magnetization augmentation part 11.1757566 magnetization Broyden mixing: rms(total) = 0.11628E-02 rms(broyden)= 0.11622E-02 rms(prec ) = 0.24129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8637 6.2126 2.9539 2.3822 2.1038 1.0232 1.0232 1.0591 1.0591 0.9333 0.8750 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.46828803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73332201 PAW double counting = 8767.24170893 -8779.28826380 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.91962700 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93916519 eV energy without entropy = -61.95076173 energy(sigma->0) = -61.94303070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.6332877E-03 (-0.4716419E-05) number of electron 75.9999885 magnetization augmentation part 11.1758239 magnetization Broyden mixing: rms(total) = 0.90866E-03 rms(broyden)= 0.90845E-03 rms(prec ) = 0.12735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9132 6.7911 3.2502 2.4735 2.1504 1.2685 1.2685 1.0713 0.9186 0.9884 0.9884 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.45659348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73236002 PAW double counting = 8768.26731997 -8780.31411573 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.93075195 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93979848 eV energy without entropy = -61.95139502 energy(sigma->0) = -61.94366399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1909845E-03 (-0.9343969E-06) number of electron 75.9999885 magnetization augmentation part 11.1757380 magnetization Broyden mixing: rms(total) = 0.43056E-03 rms(broyden)= 0.43034E-03 rms(prec ) = 0.61200E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9576 7.1855 3.6576 2.5421 2.1025 2.1025 1.1643 1.0532 1.0532 0.9330 0.9361 0.9361 0.8911 0.8911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.46020002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73299220 PAW double counting = 8766.69064675 -8778.73797733 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.92743376 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93998946 eV energy without entropy = -61.95158600 energy(sigma->0) = -61.94385498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.6329474E-04 (-0.3379435E-06) number of electron 75.9999885 magnetization augmentation part 11.1757543 magnetization Broyden mixing: rms(total) = 0.17474E-03 rms(broyden)= 0.17467E-03 rms(prec ) = 0.27263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0334 7.9209 4.1759 2.6180 2.3896 1.9961 1.2887 1.2887 1.0659 1.0659 0.9196 0.9600 0.9600 0.9089 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.45591442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73290653 PAW double counting = 8765.91810396 -8777.96528079 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.93185074 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.94005276 eV energy without entropy = -61.95164930 energy(sigma->0) = -61.94391827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2698638E-04 (-0.1651390E-06) number of electron 75.9999885 magnetization augmentation part 11.1757646 magnetization Broyden mixing: rms(total) = 0.12101E-03 rms(broyden)= 0.12087E-03 rms(prec ) = 0.16747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0543 8.0961 4.5129 2.9305 2.4978 1.9217 1.8555 1.1391 1.1391 1.0846 1.0493 0.9074 0.9203 0.9203 0.9200 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.45539997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73290651 PAW double counting = 8765.70462424 -8777.75175483 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.93243840 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.94007975 eV energy without entropy = -61.95167628 energy(sigma->0) = -61.94394526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) :-0.1301885E-04 (-0.5466360E-07) number of electron 75.9999885 magnetization augmentation part 11.1757559 magnetization Broyden mixing: rms(total) = 0.46104E-04 rms(broyden)= 0.46064E-04 rms(prec ) = 0.67259E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0537 8.2185 4.7632 3.0215 2.4002 2.4002 1.8332 1.1743 1.1743 0.9060 0.9060 0.9542 0.9542 0.9196 1.0686 1.0686 1.0965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.45528654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73294859 PAW double counting = 8765.70820332 -8777.75532630 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.93261453 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.94009276 eV energy without entropy = -61.95168930 energy(sigma->0) = -61.94395828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.5661052E-05 (-0.2496355E-07) number of electron 75.9999885 magnetization augmentation part 11.1757559 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2048.01788238 -Hartree energ DENC = -7664.45411643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73292664 PAW double counting = 8765.82056176 -8777.86763323 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.93381986 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.94009843 eV energy without entropy = -61.95169496 energy(sigma->0) = -61.94396394 -------------------------------------------------------------------------------------------------------- average 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2.00000 33 -9.3593 2.00000 34 -8.9412 2.00000 35 -8.8269 2.00000 36 -8.5503 2.00000 37 -8.0411 2.00000 38 -7.3486 1.99609 39 -4.8212 -0.00000 40 -1.6225 0.00000 41 -1.2919 0.00000 42 0.2562 0.00000 43 0.6069 0.00000 44 1.1138 0.00000 45 1.3349 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.6927 2.00000 2 -31.2168 2.00000 3 -30.6137 2.00000 4 -30.5891 2.00000 5 -30.5283 2.00000 6 -29.5091 2.00000 7 -28.8639 2.00000 8 -28.7662 2.00000 9 -28.2058 2.00000 10 -20.8383 2.00000 11 -15.1962 2.00000 12 -14.5052 2.00000 13 -13.9223 2.00000 14 -13.6822 2.00000 15 -12.9778 2.00000 16 -12.8075 2.00000 17 -12.6397 2.00000 18 -11.7402 2.00000 19 -11.6999 2.00000 20 -11.4925 2.00000 21 -11.4302 2.00000 22 -11.4012 2.00000 23 -11.3908 2.00000 24 -11.0104 2.00000 25 -10.9137 2.00000 26 -10.7953 2.00000 27 -10.6051 2.00000 28 -10.4136 2.00000 29 -10.1666 2.00000 30 -9.9794 2.00000 31 -9.7427 2.00000 32 -9.5654 2.00000 33 -9.3604 2.00000 34 -8.9427 2.00000 35 -8.8283 2.00000 36 -8.5518 2.00000 37 -8.0426 2.00000 38 -7.3503 1.99992 39 -4.8228 -0.00000 40 -1.6409 0.00000 41 -1.2655 0.00000 42 0.3175 0.00000 43 0.6159 0.00000 44 0.8457 0.00000 45 1.3620 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.6927 2.00000 2 -31.2168 2.00000 3 -30.6140 2.00000 4 -30.5891 2.00000 5 -30.5280 2.00000 6 -29.5095 2.00000 7 -28.8635 2.00000 8 -28.7664 2.00000 9 -28.2055 2.00000 10 -20.8383 2.00000 11 -15.1960 2.00000 12 -14.5052 2.00000 13 -13.9225 2.00000 14 -13.6830 2.00000 15 -12.9785 2.00000 16 -12.8074 2.00000 17 -12.6380 2.00000 18 -11.7354 2.00000 19 -11.7006 2.00000 20 -11.4881 2.00000 21 -11.4270 2.00000 22 -11.4033 2.00000 23 -11.3940 2.00000 24 -11.0118 2.00000 25 -10.9191 2.00000 26 -10.7994 2.00000 27 -10.6059 2.00000 28 -10.4130 2.00000 29 -10.1649 2.00000 30 -9.9798 2.00000 31 -9.7415 2.00000 32 -9.5647 2.00000 33 -9.3610 2.00000 34 -8.9414 2.00000 35 -8.8279 2.00000 36 -8.5516 2.00000 37 -8.0426 2.00000 38 -7.3510 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0.028 0.724 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald -77.39655 3325.84288 -1200.43336 143.29355 -28.79524 -234.30651 Hartree 1774.41967 5031.90279 858.12660 63.69574 -9.72231 -173.74422 E(xc) -408.02709 -408.13797 -408.58107 0.32824 -0.10017 -0.27517 Local -2772.19784 -9455.87924 -751.27369 -186.86074 51.04308 399.77016 n-local -304.11839 -309.35074 -305.29366 1.22349 4.21726 -0.25069 augment 149.60466 152.70617 151.40176 -2.20148 -1.87824 0.95440 Kinetic 1604.55045 1632.18210 1625.51009 -16.52455 -17.60075 7.05185 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.0864539 -10.6553651 -10.4646946 2.9542505 -2.8363657 -0.8001806 in kB -20.9668197 -17.0717844 -16.7662964 4.7332332 -4.5443609 -1.2820312 external PRESSURE = -18.2683002 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 ----------------------------------------------------------------------------------------------- 0.436E+02 -.336E+02 0.170E+01 -.439E+02 0.355E+02 -.166E+01 0.566E+00 -.219E+01 -.126E+00 0.474E-05 0.910E-04 0.633E-04 -.119E+02 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-0.107609 0.343410 3.35440 2.31919 6.38739 -0.484156 -0.807678 0.709198 5.36654 6.60402 4.91534 0.341622 0.372770 0.006025 2.61383 2.85792 4.00483 0.599955 -0.121709 -0.167550 4.02173 4.96927 4.14517 -0.647566 1.721136 0.164134 5.12715 3.19172 5.14061 -1.140023 0.374970 -0.169389 ----------------------------------------------------------------------------------- total drift: 0.005546 0.003077 0.008272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -61.9400984254 eV energy without entropy= -61.9516949619 energy(sigma->0) = -61.94396394 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.628 0.913 0.468 2.010 2 0.595 0.899 0.511 2.004 3 1.092 1.757 0.032 2.881 4 1.478 3.739 0.006 5.223 5 1.478 3.736 0.006 5.220 6 1.478 3.738 0.006 5.222 7 1.474 3.756 0.005 5.235 8 1.472 3.767 0.006 5.245 9 1.496 3.645 0.013 5.155 10 1.474 3.750 0.006 5.229 11 1.497 3.634 0.006 5.136 12 1.475 3.733 0.005 5.214 -------------------------------------------------- tot 15.64 37.07 1.07 53.77 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 187.092 User time (sec): 186.116 System time (sec): 0.976 Elapsed time (sec): 187.430 Maximum memory used (kb): 908132. Average memory used (kb): N/A Minor page faults: 170503 Major page faults: 0 Voluntary context switches: 5380