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 02:52:15 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 0.770 0.538- 4 1.57 6 1.58 5 1.59 3 1.87 2 0.332 0.349 0.508- 8 1.58 10 1.60 7 1.63 11 1.65 3 0.419 0.621 0.553- 9 1.35 1 1.87 4 0.315 0.837 0.397- 1 1.57 5 0.375 0.854 0.654- 1 1.59 6 0.155 0.740 0.575- 1 1.58 7 0.231 0.457 0.577- 2 1.63 8 0.355 0.251 0.631- 2 1.58 9 0.533 0.662 0.494- 3 1.35 10 0.239 0.275 0.401- 2 1.60 11 0.413 0.455 0.410- 2 1.65 12 0.552 0.302 0.508- 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) 0.305637510 0.769914330 0.538442670 0.332139510 0.348811230 0.508480120 0.418759790 0.621183410 0.553328630 0.315429500 0.837355330 0.396929500 0.375211370 0.853560470 0.653840550 0.154916260 0.739690060 0.574844470 0.230885260 0.456768120 0.576578480 0.354637700 0.251462460 0.631366630 0.533206120 0.662465260 0.494096060 0.239231480 0.274709290 0.401447200 0.412630330 0.454710750 0.410170990 0.551718910 0.302121090 0.507745450 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) 0.30563751 0.76991433 0.53844267 0.33213951 0.34881123 0.50848012 0.41875979 0.62118341 0.55332863 0.31542950 0.83735533 0.39692950 0.37521137 0.85356047 0.65384055 0.15491626 0.73969006 0.57484447 0.23088526 0.45676812 0.57657848 0.35463770 0.25146246 0.63136663 0.53320612 0.66246526 0.49409606 0.23923148 0.27470929 0.40144720 0.41263033 0.45471075 0.41017099 0.55171891 0.30212109 0.50774545 position of ions in cartesian coordinates (Angst): 3.05637510 7.69914330 5.38442670 3.32139510 3.48811230 5.08480120 4.18759790 6.21183410 5.53328630 3.15429500 8.37355330 3.96929500 3.75211370 8.53560470 6.53840550 1.54916260 7.39690060 5.74844470 2.30885260 4.56768120 5.76578480 3.54637700 2.51462460 6.31366630 5.33206120 6.62465260 4.94096060 2.39231480 2.74709290 4.01447200 4.12630330 4.54710750 4.10170990 5.51718910 3.02121090 5.07745450 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2276 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 : 912 total energy-change (2. order) : 0.7893820E+03 (-0.2592237E+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 = 1741.20616137 -Hartree energ DENC = -7245.21600555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82851354 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00080504 eigenvalues EBANDS = -454.24977572 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 789.38195725 eV energy without entropy = 789.38276229 energy(sigma->0) = 789.38222560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6882958E+03 (-0.6710587E+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 = 1741.20616137 -Hartree energ DENC = -7245.21600555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82851354 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00313889 eigenvalues EBANDS = -1142.54952924 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.08614766 eV energy without entropy = 101.08300878 energy(sigma->0) = 101.08510137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.1628882E+03 (-0.1623390E+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 = 1741.20616137 -Hartree energ DENC = -7245.21600555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82851354 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00654820 eigenvalues EBANDS = -1305.44110565 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.80201943 eV energy without entropy = -61.80856763 energy(sigma->0) = -61.80420217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.4565260E+01 (-0.4538500E+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 = 1741.20616137 -Hartree energ DENC = -7245.21600555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82851354 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162757 eigenvalues EBANDS = -1310.01144517 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.36727959 eV energy without entropy = -66.37890715 energy(sigma->0) = -66.37115544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.7986653E-01 (-0.7974434E-01) number of electron 75.9999770 magnetization augmentation part 12.0764018 magnetization Broyden mixing: rms(total) = 0.19971E+01 rms(broyden)= 0.19935E+01 rms(prec ) = 0.24236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7245.21600555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82851354 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1310.09128049 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.44714612 eV energy without entropy = -66.45874248 energy(sigma->0) = -66.45101157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.4225544E+01 (-0.5480303E+01) number of electron 75.9999771 magnetization augmentation part 10.9758193 magnetization Broyden mixing: rms(total) = 0.21712E+01 rms(broyden)= 0.21632E+01 rms(prec ) = 0.28597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4631 0.4631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7346.53035940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64138054 PAW double counting = 6470.20663435 -6485.10590072 entropy T*S EENTRO = 0.01590450 eigenvalues EBANDS = -1208.38792658 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22160216 eV energy without entropy = -62.23750666 energy(sigma->0) = -62.22690366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.5416446E+00 (-0.8230723E+01) number of electron 75.9999781 magnetization augmentation part 11.2868769 magnetization Broyden mixing: rms(total) = 0.10307E+01 rms(broyden)= 0.10196E+01 rms(prec ) = 0.13208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8110 1.3063 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7344.85625327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48402722 PAW double counting = 6869.61117592 -6883.60834366 entropy T*S EENTRO = 0.01159669 eigenvalues EBANDS = -1210.26082565 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.67995758 eV energy without entropy = -61.69155428 energy(sigma->0) = -61.68382315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 934 total energy-change (2. order) : 0.1115840E+01 (-0.1067380E+00) number of electron 75.9999782 magnetization augmentation part 11.2086213 magnetization Broyden mixing: rms(total) = 0.64706E+00 rms(broyden)= 0.64629E+00 rms(prec ) = 0.91230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 0.3374 1.0096 1.9963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7355.18573052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16870099 PAW double counting = 7861.37440564 -7874.56360131 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1200.30815398 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.56411741 eV energy without entropy = -60.57571402 energy(sigma->0) = -60.56798295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.6234295E+00 (-0.4836804E+00) number of electron 75.9999758 magnetization augmentation part 11.0124267 magnetization Broyden mixing: rms(total) = 0.13627E+01 rms(broyden)= 0.13565E+01 rms(prec ) = 0.19930E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8520 1.9577 1.0170 0.3310 0.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7359.28353187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60658153 PAW double counting = 8706.21618682 -8718.44486012 entropy T*S EENTRO = -0.09641367 eigenvalues EBANDS = -1196.87731575 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.94068791 eV energy without entropy = -59.84427423 energy(sigma->0) = -59.90855002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.2620311E+00 (-0.5321088E+00) number of electron 75.9999780 magnetization augmentation part 11.1842084 magnetization Broyden mixing: rms(total) = 0.35011E+00 rms(broyden)= 0.33293E+00 rms(prec ) = 0.53060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 2.0046 1.1260 0.8736 0.3202 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7359.36711690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61745030 PAW double counting = 8670.09340536 -8682.33437226 entropy T*S EENTRO = 0.04481330 eigenvalues EBANDS = -1196.67150181 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67865685 eV energy without entropy = -59.72347015 energy(sigma->0) = -59.69359462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) : 0.2003661E-01 (-0.1819485E-01) number of electron 75.9999780 magnetization augmentation part 11.1411762 magnetization Broyden mixing: rms(total) = 0.11669E+00 rms(broyden)= 0.11504E+00 rms(prec ) = 0.14225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 1.7669 1.4741 0.9117 0.9117 0.3195 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7359.84243830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62183371 PAW double counting = 8732.56752253 -8744.67517392 entropy T*S EENTRO = -0.01668302 eigenvalues EBANDS = -1196.25234640 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65862025 eV energy without entropy = -59.64193723 energy(sigma->0) = -59.65305924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1808916E+00 (-0.7326612E-01) number of electron 75.9999782 magnetization augmentation part 11.1987096 magnetization Broyden mixing: rms(total) = 0.37674E+00 rms(broyden)= 0.37567E+00 rms(prec ) = 0.57515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9380 2.0629 1.5489 1.0886 0.6918 0.6918 0.3199 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7359.76131778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59678066 PAW double counting = 8712.18395327 -8724.23485376 entropy T*S EENTRO = 0.03626241 eigenvalues EBANDS = -1196.59900186 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.83951190 eV energy without entropy = -59.87577431 energy(sigma->0) = -59.85159937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.8577221E-01 (-0.3894495E-02) number of electron 75.9999781 magnetization augmentation part 11.1930362 magnetization Broyden mixing: rms(total) = 0.39120E+00 rms(broyden)= 0.39110E+00 rms(prec ) = 0.59513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 2.3427 1.8479 1.0527 0.7306 0.7306 0.5917 0.3201 0.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.82790873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68264666 PAW double counting = 8738.94934003 -8750.98171794 entropy T*S EENTRO = 0.04188991 eigenvalues EBANDS = -1195.55665477 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.75373969 eV energy without entropy = -59.79562960 energy(sigma->0) = -59.76770299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1192442E+00 (-0.1449722E-01) number of electron 75.9999781 magnetization augmentation part 11.1553398 magnetization Broyden mixing: rms(total) = 0.13070E+00 rms(broyden)= 0.12883E+00 rms(prec ) = 0.19543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 2.3284 1.9460 1.0188 1.0188 0.8867 0.1625 0.3203 0.5071 0.5071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7361.14824406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72352855 PAW double counting = 8742.54521728 -8754.55350168 entropy T*S EENTRO = -0.00194661 eigenvalues EBANDS = -1195.13821408 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63449544 eV energy without entropy = -59.63254884 energy(sigma->0) = -59.63384657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.2268435E-01 (-0.1113013E-02) number of electron 75.9999780 magnetization augmentation part 11.1680211 magnetization Broyden mixing: rms(total) = 0.20306E+00 rms(broyden)= 0.20300E+00 rms(prec ) = 0.31257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0055 2.5985 2.1180 1.1567 0.9735 0.9735 0.5949 0.5949 0.1625 0.3202 0.5620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.97602602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70231182 PAW double counting = 8728.92156653 -8740.92749516 entropy T*S EENTRO = 0.01474483 eigenvalues EBANDS = -1195.33094696 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65717979 eV energy without entropy = -59.67192462 energy(sigma->0) = -59.66209474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.7224041E-02 (-0.3376121E-03) number of electron 75.9999780 magnetization augmentation part 11.1609253 magnetization Broyden mixing: rms(total) = 0.13465E+00 rms(broyden)= 0.13455E+00 rms(prec ) = 0.20592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 2.6329 2.3240 1.2041 0.9911 0.9911 0.6213 0.6213 0.1625 0.3203 0.5708 0.5708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.78505019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69710635 PAW double counting = 8717.93143069 -8729.93260300 entropy T*S EENTRO = -0.00519498 eigenvalues EBANDS = -1195.49430979 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64995575 eV energy without entropy = -59.64476077 energy(sigma->0) = -59.64822409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.3487175E-02 (-0.1719411E-03) number of electron 75.9999779 magnetization augmentation part 11.1581006 magnetization Broyden mixing: rms(total) = 0.96249E-01 rms(broyden)= 0.96154E-01 rms(prec ) = 0.14531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 2.6245 2.2598 1.2092 0.9526 0.9526 0.9283 0.9283 0.1625 0.3203 0.5739 0.5739 0.5883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.45731028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67859652 PAW double counting = 8710.94257367 -8722.94321374 entropy T*S EENTRO = -0.01622543 eigenvalues EBANDS = -1195.79652883 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65344293 eV energy without entropy = -59.63721750 energy(sigma->0) = -59.64803445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4066052E-02 (-0.1857641E-02) number of electron 75.9999777 magnetization augmentation part 11.1370314 magnetization Broyden mixing: rms(total) = 0.89497E-01 rms(broyden)= 0.88128E-01 rms(prec ) = 0.13115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 2.5266 2.2110 1.4146 1.4146 1.1064 0.9821 0.9821 0.5812 0.5812 0.6750 0.1625 0.3203 0.4194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.33704237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67560026 PAW double counting = 8717.04977360 -8729.04800490 entropy T*S EENTRO = -0.05067391 eigenvalues EBANDS = -1195.88582682 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65750898 eV energy without entropy = -59.60683507 energy(sigma->0) = -59.64061768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.2574690E-02 (-0.3747034E-03) number of electron 75.9999778 magnetization augmentation part 11.1475857 magnetization Broyden mixing: rms(total) = 0.12656E-01 rms(broyden)= 0.11649E-01 rms(prec ) = 0.17904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 3.7141 2.7661 2.1085 1.2769 1.2769 0.9750 0.8610 0.8610 0.7681 0.5822 0.5822 0.1625 0.3203 0.4162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.26967641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66992036 PAW double counting = 8721.06024912 -8733.05771354 entropy T*S EENTRO = -0.03083584 eigenvalues EBANDS = -1195.97069251 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66008367 eV energy without entropy = -59.62924783 energy(sigma->0) = -59.64980506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2972371E-02 (-0.8904001E-04) number of electron 75.9999778 magnetization augmentation part 11.1505822 magnetization Broyden mixing: rms(total) = 0.37340E-01 rms(broyden)= 0.37173E-01 rms(prec ) = 0.53673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 4.1950 2.6003 2.1628 1.0478 1.0478 1.1139 1.1139 0.1625 0.3203 0.5822 0.5822 0.8695 0.7262 0.7262 0.4325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.12004715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66263147 PAW double counting = 8722.30514221 -8734.30358385 entropy T*S EENTRO = -0.02720228 eigenvalues EBANDS = -1196.11866161 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66305604 eV energy without entropy = -59.63585376 energy(sigma->0) = -59.65398861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.3152029E-03 (-0.4063536E-03) number of electron 75.9999778 magnetization augmentation part 11.1401395 magnetization Broyden mixing: rms(total) = 0.59366E-01 rms(broyden)= 0.58947E-01 rms(prec ) = 0.89242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 4.2091 2.4948 2.4475 1.6341 1.1394 1.1394 0.9960 0.8430 0.8430 0.7686 0.5800 0.5800 0.1625 0.3203 0.4482 0.4482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.07992835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66258713 PAW double counting = 8723.07833766 -8735.07499388 entropy T*S EENTRO = -0.04532870 eigenvalues EBANDS = -1196.14271026 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66337124 eV energy without entropy = -59.61804254 energy(sigma->0) = -59.64826168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.4795107E-03 (-0.3849821E-04) number of electron 75.9999778 magnetization augmentation part 11.1383743 magnetization Broyden mixing: rms(total) = 0.74472E-01 rms(broyden)= 0.74413E-01 rms(prec ) = 0.11170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2250 4.9914 2.4611 2.4611 1.4268 1.4268 1.1853 0.1625 0.9056 0.9056 0.8018 0.8018 0.3203 0.6948 0.6948 0.5793 0.5793 0.4267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.07416001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66283524 PAW double counting = 8724.33585026 -8736.33261417 entropy T*S EENTRO = -0.04699323 eigenvalues EBANDS = -1196.14743401 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66385075 eV energy without entropy = -59.61685753 energy(sigma->0) = -59.64818634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) : 0.1480080E-02 (-0.1825195E-03) number of electron 75.9999778 magnetization augmentation part 11.1448740 magnetization Broyden mixing: rms(total) = 0.13695E-01 rms(broyden)= 0.12915E-01 rms(prec ) = 0.18992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 5.6923 3.3291 2.6137 1.9564 1.3024 1.3024 1.0070 0.9370 0.9370 0.7816 0.7816 0.1625 0.3203 0.5802 0.5802 0.7070 0.7070 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.12254417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66517405 PAW double counting = 8724.51800540 -8736.51802303 entropy T*S EENTRO = -0.03530875 eigenvalues EBANDS = -1196.10833933 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66237067 eV energy without entropy = -59.62706192 energy(sigma->0) = -59.65060109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1891641E-02 (-0.1219871E-03) number of electron 75.9999778 magnetization augmentation part 11.1497369 magnetization Broyden mixing: rms(total) = 0.31613E-01 rms(broyden)= 0.31298E-01 rms(prec ) = 0.47045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 6.1161 3.3793 2.4660 1.8832 1.6044 1.6044 1.0678 0.9357 0.9357 0.7638 0.7638 0.1625 0.5812 0.5812 0.3203 0.7261 0.7261 0.5657 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.14010768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66459149 PAW double counting = 8724.60463572 -8736.60555059 entropy T*S EENTRO = -0.02716695 eigenvalues EBANDS = -1196.09932946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66426231 eV energy without entropy = -59.63709536 energy(sigma->0) = -59.65520666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1049578E-04 (-0.3331517E-04) number of electron 75.9999778 magnetization augmentation part 11.1468142 magnetization Broyden mixing: rms(total) = 0.51088E-02 rms(broyden)= 0.49533E-02 rms(prec ) = 0.74184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 6.6815 3.2494 2.4609 2.1036 1.4079 1.4079 1.1660 0.1625 0.7655 0.7655 0.9650 0.9650 0.3203 0.5812 0.5812 0.8094 0.8094 0.6531 0.6531 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.12173233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66412475 PAW double counting = 8724.36268403 -8736.36356203 entropy T*S EENTRO = -0.03262156 eigenvalues EBANDS = -1196.11183084 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66427281 eV energy without entropy = -59.63165125 energy(sigma->0) = -59.65339896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.2263431E-03 (-0.9762446E-06) number of electron 75.9999778 magnetization augmentation part 11.1467759 magnetization Broyden mixing: rms(total) = 0.42500E-02 rms(broyden)= 0.42398E-02 rms(prec ) = 0.64111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 7.3872 3.2601 2.5445 2.5445 1.7022 1.7022 1.1039 1.1039 0.9803 0.9803 0.7837 0.7837 0.1625 0.3203 0.5811 0.5811 0.7760 0.7760 0.7426 0.5785 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.11955207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66400684 PAW double counting = 8724.12292287 -8736.12407134 entropy T*S EENTRO = -0.03280188 eigenvalues EBANDS = -1196.11366874 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66449915 eV energy without entropy = -59.63169727 energy(sigma->0) = -59.65356519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.5535139E-04 (-0.1713488E-05) number of electron 75.9999778 magnetization augmentation part 11.1461910 magnetization Broyden mixing: rms(total) = 0.17881E-02 rms(broyden)= 0.17069E-02 rms(prec ) = 0.25154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 7.6369 3.5807 2.4757 2.4757 1.8684 1.8684 1.1116 1.1116 0.1625 0.7855 0.7855 0.3203 0.5811 0.5811 0.8341 0.8341 0.9259 0.9259 0.8305 0.7272 0.5933 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.10740408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66355429 PAW double counting = 8723.86584009 -8735.86665008 entropy T*S EENTRO = -0.03403189 eigenvalues EBANDS = -1196.12452800 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66455450 eV energy without entropy = -59.63052261 energy(sigma->0) = -59.65321054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2412339E-04 (-0.1649619E-06) number of electron 75.9999778 magnetization augmentation part 11.1462352 magnetization Broyden mixing: rms(total) = 0.13998E-02 rms(broyden)= 0.13967E-02 rms(prec ) = 0.20850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 7.8280 3.9392 2.7851 2.0903 2.0903 1.8434 1.7919 1.0963 1.0963 0.1625 1.0498 0.7826 0.7826 0.3203 0.5811 0.5811 0.8403 0.8403 0.8306 0.8306 0.7292 0.5850 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = -7360.10328149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66339451 PAW double counting = 8723.81952757 -8735.82029936 entropy T*S EENTRO = -0.03395154 eigenvalues EBANDS = -1196.12863347 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66457863 eV energy without entropy = -59.63062709 energy(sigma->0) = -59.65326145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.9368206E-05 (-0.5538891E-07) number of electron 75.9999778 magnetization augmentation part 11.1462352 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1741.20616137 -Hartree energ DENC = 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-406.87237 -407.55174 -407.81630 0.14851 -0.12271 -0.40603 Local -3136.45422 -8779.59947 -451.69064 -18.79970 -55.35997 371.94006 n-local -306.60259 -307.61170 -301.11884 2.22879 0.31411 0.41071 augment 150.16355 152.89452 149.99538 -2.27980 0.65370 1.32967 Kinetic 1606.07181 1637.11504 1612.22526 -18.22785 0.98184 11.35448 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.5762480 -10.0686069 -10.6445865 1.7515715 -0.6028219 -0.5173854 in kB -23.3537341 -16.1316937 -17.0545151 2.8063282 -0.9658275 -0.8289431 external PRESSURE = -18.8466477 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 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0.118E+02 -.192E+02 -.330E+01 0.447E-01 -.268E-01 -.158E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05638 7.69914 5.38443 -0.161491 -0.261580 0.267324 3.32140 3.48811 5.08480 0.525179 0.051478 -0.190454 4.18760 6.21183 5.53329 0.118007 0.219421 0.065155 3.15430 8.37355 3.96929 0.100713 0.068098 -0.128971 3.75211 8.53560 6.53841 -0.109590 0.106402 -0.117852 1.54916 7.39690 5.74844 0.362932 -0.074581 -0.060093 2.30885 4.56768 5.76578 0.249364 -0.126563 -0.068909 3.54638 2.51462 6.31367 -0.212415 -0.306284 0.314257 5.33206 6.62465 4.94096 0.124770 0.193891 0.022291 2.39231 2.74709 4.01447 0.501200 -0.281717 0.112364 4.12630 4.54711 4.10171 -0.365800 0.368510 -0.006631 5.51719 3.02121 5.07745 -1.132869 0.042926 -0.208480 ----------------------------------------------------------------------------------- total drift: -0.011455 -0.022837 0.021304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6645879964 eV energy without entropy= -59.6307460938 energy(sigma->0) = -59.65330736 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.932 0.481 2.048 2 0.592 0.880 0.490 1.963 3 1.103 1.763 0.029 2.895 4 1.477 3.743 0.007 5.227 5 1.478 3.736 0.006 5.220 6 1.478 3.739 0.006 5.223 7 1.473 3.749 0.005 5.228 8 1.477 3.747 0.006 5.230 9 1.498 3.629 0.015 5.142 10 1.474 3.748 0.006 5.228 11 1.485 3.706 0.005 5.196 12 1.488 3.607 0.001 5.096 -------------------------------------------------- tot 15.66 36.98 1.06 53.70 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 200.586 User time (sec): 199.419 System time (sec): 1.168 Elapsed time (sec): 201.291 Maximum memory used (kb): 919436. Average memory used (kb): N/A Minor page faults: 206817 Major page faults: 0 Voluntary context switches: 5199