vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:45:31 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.310 0.771 0.531- 4 1.56 6 1.58 5 1.59 3 1.89 2 0.336 0.356 0.525- 10 1.57 8 1.62 7 1.68 11 1.79 12 2.05 3 0.404 0.608 0.521- 9 1.38 1 1.89 4 0.317 0.853 0.398- 1 1.56 5 0.385 0.848 0.649- 1 1.59 6 0.163 0.734 0.576- 1 1.58 7 0.213 0.436 0.605- 2 1.68 8 0.333 0.233 0.632- 2 1.62 9 0.527 0.656 0.482- 3 1.38 10 0.260 0.308 0.396- 2 1.57 11 0.437 0.448 0.410- 2 1.79 12 0.538 0.321 0.521- 2 2.05 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) 0.310457450 0.771073400 0.531381700 0.335985860 0.355647700 0.525162050 0.404333250 0.607699310 0.520585240 0.316852140 0.853145410 0.398315820 0.384882740 0.847959290 0.649144230 0.163054690 0.734442410 0.576462350 0.212581460 0.436150280 0.605322330 0.333405010 0.233456430 0.631537470 0.527434640 0.656086690 0.482341060 0.260117760 0.307783260 0.396026830 0.437144590 0.448368610 0.410213950 0.538154150 0.320938990 0.520777710 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) 0.31045745 0.77107340 0.53138170 0.33598586 0.35564770 0.52516205 0.40433325 0.60769931 0.52058524 0.31685214 0.85314541 0.39831582 0.38488274 0.84795929 0.64914423 0.16305469 0.73444241 0.57646235 0.21258146 0.43615028 0.60532233 0.33340501 0.23345643 0.63153747 0.52743464 0.65608669 0.48234106 0.26011776 0.30778326 0.39602683 0.43714459 0.44836861 0.41021395 0.53815415 0.32093899 0.52077771 position of ions in cartesian coordinates (Angst): 3.10457450 7.71073400 5.31381700 3.35985860 3.55647700 5.25162050 4.04333250 6.07699310 5.20585240 3.16852140 8.53145410 3.98315820 3.84882740 8.47959290 6.49144230 1.63054690 7.34442410 5.76462350 2.12581460 4.36150280 6.05322330 3.33405010 2.33456430 6.31537470 5.27434640 6.56086690 4.82341060 2.60117760 3.07783260 3.96026830 4.37144590 4.48368610 4.10213950 5.38154150 3.20938990 5.20777710 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2269 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.8000834E+03 (-0.2576793E+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 = 1811.58071094 -Hartree energ DENC = -7320.91968402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89854734 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00125553 eigenvalues EBANDS = -438.29131263 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 800.08338582 eV energy without entropy = 800.08213029 energy(sigma->0) = 800.08296731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6917170E+03 (-0.6739307E+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 = 1811.58071094 -Hartree energ DENC = -7320.91968402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89854734 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00604284 eigenvalues EBANDS = -1130.01305121 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.36643455 eV energy without entropy = 108.36039171 energy(sigma->0) = 108.36442027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1683610E+03 (-0.1677144E+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 = 1811.58071094 -Hartree energ DENC = -7320.91968402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89854734 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00772792 eigenvalues EBANDS = -1298.37578045 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.99460962 eV energy without entropy = -60.00233754 energy(sigma->0) = -59.99718559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.4928791E+01 (-0.4901949E+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 = 1811.58071094 -Hartree energ DENC = -7320.91968402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89854734 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01169464 eigenvalues EBANDS = -1303.30853830 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.92340075 eV energy without entropy = -64.93509539 energy(sigma->0) = -64.92729896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.9655351E-01 (-0.9640262E-01) number of electron 75.9999942 magnetization augmentation part 12.0816537 magnetization Broyden mixing: rms(total) = 0.19462E+01 rms(broyden)= 0.19424E+01 rms(prec ) = 0.23790E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7320.91968402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89854734 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1303.40499366 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.01995425 eV energy without entropy = -65.03155074 energy(sigma->0) = -65.02381975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) : 0.3995852E+01 (-0.5509165E+01) number of electron 75.9999903 magnetization augmentation part 10.9149665 magnetization Broyden mixing: rms(total) = 0.18757E+01 rms(broyden)= 0.18688E+01 rms(prec ) = 0.24165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5250 0.5250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7424.26815641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73030765 PAW double counting = 6392.07350179 -6406.96961399 entropy T*S EENTRO = 0.01159700 eigenvalues EBANDS = -1199.91495255 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.02410179 eV energy without entropy = -61.03569879 energy(sigma->0) = -61.02796746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1018497E+01 (-0.5466798E+01) number of electron 75.9999952 magnetization augmentation part 11.2807883 magnetization Broyden mixing: rms(total) = 0.93638E+00 rms(broyden)= 0.92755E+00 rms(prec ) = 0.11907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 1.3075 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7419.00932426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45732814 PAW double counting = 6814.16318661 -6827.92001703 entropy T*S EENTRO = 0.01159706 eigenvalues EBANDS = -1205.02159026 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.00560502 eV energy without entropy = -60.01720208 energy(sigma->0) = -60.00947070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 961 total energy-change (2. order) : 0.9638453E+00 (-0.1422034E+00) number of electron 75.9999947 magnetization augmentation part 11.1816357 magnetization Broyden mixing: rms(total) = 0.52231E+00 rms(broyden)= 0.52178E+00 rms(prec ) = 0.70822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1135 0.3827 1.0592 1.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7429.05292004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13038402 PAW double counting = 7686.85615833 -7699.83484389 entropy T*S EENTRO = 0.01160327 eigenvalues EBANDS = -1195.46535611 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04175968 eV energy without entropy = -59.05336296 energy(sigma->0) = -59.04562744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3241507E-01 (-0.6878341E+00) number of electron 75.9999913 magnetization augmentation part 10.9881900 magnetization Broyden mixing: rms(total) = 0.10757E+01 rms(broyden)= 0.10688E+01 rms(prec ) = 0.14874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9539 1.8636 1.0604 0.4458 0.4458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7432.45324513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47020136 PAW double counting = 8379.66004222 -8391.71919707 entropy T*S EENTRO = 0.03251616 eigenvalues EBANDS = -1193.37770703 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07417476 eV energy without entropy = -59.10669092 energy(sigma->0) = -59.08501348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3284753E+00 (-0.1131491E+01) number of electron 75.9999944 magnetization augmentation part 11.1761859 magnetization Broyden mixing: rms(total) = 0.32387E+00 rms(broyden)= 0.30916E+00 rms(prec ) = 0.45837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0613 2.0971 1.3538 1.0924 0.3816 0.3816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7432.83011760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50644866 PAW double counting = 8368.79937296 -8380.83581805 entropy T*S EENTRO = 0.01596517 eigenvalues EBANDS = -1192.71476529 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.74569943 eV energy without entropy = -58.76166460 energy(sigma->0) = -58.75102115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.7746917E-01 (-0.9084544E-02) number of electron 75.9999945 magnetization augmentation part 11.1694961 magnetization Broyden mixing: rms(total) = 0.33480E+00 rms(broyden)= 0.33424E+00 rms(prec ) = 0.48409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 2.0071 2.0071 0.9739 0.7534 0.3981 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.77039370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57654667 PAW double counting = 8432.39110368 -8444.31145920 entropy T*S EENTRO = 0.01852864 eigenvalues EBANDS = -1191.04070943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.82316860 eV energy without entropy = -58.84169724 energy(sigma->0) = -58.82934481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.1099264E+00 (-0.1519917E-01) number of electron 75.9999941 magnetization augmentation part 11.1442684 magnetization Broyden mixing: rms(total) = 0.19164E+00 rms(broyden)= 0.19146E+00 rms(prec ) = 0.27293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0120 2.1036 2.1036 0.9155 0.7497 0.4079 0.4079 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.98206818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60486579 PAW double counting = 8413.82665999 -8425.69334084 entropy T*S EENTRO = 0.02507895 eigenvalues EBANDS = -1190.80765264 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71324221 eV energy without entropy = -58.73832116 energy(sigma->0) = -58.72160186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.4964857E-02 (-0.2898741E-02) number of electron 75.9999939 magnetization augmentation part 11.1380615 magnetization Broyden mixing: rms(total) = 0.13280E+00 rms(broyden)= 0.13264E+00 rms(prec ) = 0.18923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 2.4186 1.9575 1.0045 0.7745 0.3946 0.3946 0.5604 0.5604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.82394291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59696391 PAW double counting = 8408.92169635 -8420.76587778 entropy T*S EENTRO = 0.02601283 eigenvalues EBANDS = -1190.97634448 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.70827735 eV energy without entropy = -58.73429018 energy(sigma->0) = -58.71694829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.8792320E-03 (-0.1455369E-02) number of electron 75.9999939 magnetization augmentation part 11.1305300 magnetization Broyden mixing: rms(total) = 0.96078E-01 rms(broyden)= 0.95929E-01 rms(prec ) = 0.13609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0153 2.5350 1.9407 0.8476 0.8476 1.0103 0.8077 0.3969 0.3969 0.3546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7435.04947085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61024776 PAW double counting = 8410.94446778 -8422.77672866 entropy T*S EENTRO = 0.02582861 eigenvalues EBANDS = -1190.77495748 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.70739812 eV energy without entropy = -58.73322673 energy(sigma->0) = -58.71600765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.2345370E-02 (-0.2917790E-03) number of electron 75.9999938 magnetization augmentation part 11.1302220 magnetization Broyden mixing: rms(total) = 0.82503E-01 rms(broyden)= 0.82483E-01 rms(prec ) = 0.11841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1694 2.5760 2.2762 2.0819 0.9684 0.9684 0.7769 0.7769 0.3945 0.3945 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.90065580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60751430 PAW double counting = 8406.78245034 -8418.60275889 entropy T*S EENTRO = 0.02657739 eigenvalues EBANDS = -1190.93608555 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.70974349 eV energy without entropy = -58.73632088 energy(sigma->0) = -58.71860262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1705488E-03 (-0.4339733E-02) number of electron 75.9999937 magnetization augmentation part 11.1219770 magnetization Broyden mixing: rms(total) = 0.26678E-01 rms(broyden)= 0.25619E-01 rms(prec ) = 0.33752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 2.6365 2.3175 1.9878 0.9734 0.9734 0.7775 0.7775 0.3945 0.3945 0.4793 0.0857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.43989816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59274980 PAW double counting = 8395.83334355 -8407.64895257 entropy T*S EENTRO = 0.02820020 eigenvalues EBANDS = -1191.38857158 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.70991404 eV energy without entropy = -58.73811423 energy(sigma->0) = -58.71931410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2516844E-02 (-0.3957728E-03) number of electron 75.9999937 magnetization augmentation part 11.1210086 magnetization Broyden mixing: rms(total) = 0.29249E-01 rms(broyden)= 0.29080E-01 rms(prec ) = 0.35329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0322 2.6071 2.1193 2.0156 0.9697 0.9697 0.7954 0.7954 0.3945 0.3945 0.4807 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.41429077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59000049 PAW double counting = 8393.25503020 -8405.06985257 entropy T*S EENTRO = 0.02818708 eigenvalues EBANDS = -1191.41472003 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71243088 eV energy without entropy = -58.74061796 energy(sigma->0) = -58.72182657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.9988905E-04 (-0.2369908E-04) number of electron 75.9999937 magnetization augmentation part 11.1214355 magnetization Broyden mixing: rms(total) = 0.28958E-01 rms(broyden)= 0.28956E-01 rms(prec ) = 0.35515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 2.5489 2.1144 2.1144 0.7408 0.9740 0.9740 0.7856 0.7856 0.5933 0.5933 0.3946 0.3946 0.4770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.40203728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58975040 PAW double counting = 8392.83395795 -8404.64891435 entropy T*S EENTRO = 0.02840184 eigenvalues EBANDS = -1191.42670429 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71233099 eV energy without entropy = -58.74073283 energy(sigma->0) = -58.72179827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.6147154E-03 (-0.1843727E-03) number of electron 75.9999937 magnetization augmentation part 11.1215523 magnetization Broyden mixing: rms(total) = 0.32237E-01 rms(broyden)= 0.32199E-01 rms(prec ) = 0.39009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1452 1.6410 1.6410 2.5555 2.0739 2.0739 0.9692 0.9692 0.7751 0.7751 0.6474 0.6474 0.3946 0.3946 0.4743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.42172954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59066755 PAW double counting = 8393.66960576 -8405.48613025 entropy T*S EENTRO = 0.02914894 eigenvalues EBANDS = -1191.40772290 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71294571 eV energy without entropy = -58.74209465 energy(sigma->0) = -58.72266202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.1097841E-02 (-0.9491518E-04) number of electron 75.9999937 magnetization augmentation part 11.1221094 magnetization Broyden mixing: rms(total) = 0.38080E-01 rms(broyden)= 0.38065E-01 rms(prec ) = 0.45927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 1.9606 1.9606 2.7741 2.1969 2.1969 1.1333 1.1333 0.8201 0.8201 0.8637 0.8637 0.3946 0.3946 0.6243 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.44646828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59221631 PAW double counting = 8393.48982668 -8405.30682234 entropy T*S EENTRO = 0.02927537 eigenvalues EBANDS = -1191.38528601 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71404355 eV energy without entropy = -58.74331892 energy(sigma->0) = -58.72380200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) : 0.1742563E-03 (-0.8413412E-03) number of electron 75.9999937 magnetization augmentation part 11.1221986 magnetization Broyden mixing: rms(total) = 0.25338E-01 rms(broyden)= 0.25145E-01 rms(prec ) = 0.31573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 3.3290 2.1785 2.1785 2.2200 2.2200 1.4005 0.8066 0.8066 1.0115 0.9291 0.9291 0.3946 0.3946 0.6211 0.6211 0.4701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.26773983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58071792 PAW double counting = 8393.04980523 -8404.86808275 entropy T*S EENTRO = 0.02769817 eigenvalues EBANDS = -1191.54948276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71386929 eV energy without entropy = -58.74156746 energy(sigma->0) = -58.72310202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1017967E-02 (-0.3450663E-02) number of electron 75.9999936 magnetization augmentation part 11.1150562 magnetization Broyden mixing: rms(total) = 0.34059E-01 rms(broyden)= 0.33343E-01 rms(prec ) = 0.47173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 3.5203 2.1459 2.1459 2.3787 2.3787 1.2838 0.8137 0.8137 1.0390 0.9040 0.9040 0.3946 0.3946 0.5352 0.4571 0.5070 0.5070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.03093595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56842395 PAW double counting = 8392.06086515 -8403.87700221 entropy T*S EENTRO = 0.04048592 eigenvalues EBANDS = -1191.78790291 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71285132 eV energy without entropy = -58.75333725 energy(sigma->0) = -58.72634663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1711820E-02 (-0.1763003E-03) number of electron 75.9999937 magnetization augmentation part 11.1163768 magnetization Broyden mixing: rms(total) = 0.26636E-01 rms(broyden)= 0.26623E-01 rms(prec ) = 0.37522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 3.9065 2.1258 2.1258 2.3955 2.3955 1.4940 0.6720 0.6720 0.8090 0.8090 0.9758 0.9758 0.8753 0.3946 0.3946 0.6847 0.6847 0.4688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7433.98377839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56586550 PAW double counting = 8394.40912220 -8406.22511758 entropy T*S EENTRO = 0.04048020 eigenvalues EBANDS = -1191.83434979 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71456314 eV energy without entropy = -58.75504335 energy(sigma->0) = -58.72805654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.4442792E-03 (-0.2591016E-03) number of electron 75.9999937 magnetization augmentation part 11.1184511 magnetization Broyden mixing: rms(total) = 0.17074E-01 rms(broyden)= 0.17001E-01 rms(prec ) = 0.22472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 5.0767 2.1581 2.1581 2.4151 2.4151 1.7162 0.7532 0.7532 0.8283 0.8283 0.9015 0.9015 0.9724 0.9724 0.8576 0.3946 0.3946 0.6517 0.4685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.03321482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56902895 PAW double counting = 8395.57927302 -8407.39632799 entropy T*S EENTRO = 0.03461409 eigenvalues EBANDS = -1191.78070683 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71411887 eV energy without entropy = -58.74873296 energy(sigma->0) = -58.72565690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.8655050E-03 (-0.2144588E-03) number of electron 75.9999937 magnetization augmentation part 11.1211873 magnetization Broyden mixing: rms(total) = 0.72186E-02 rms(broyden)= 0.69056E-02 rms(prec ) = 0.88296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 5.8242 2.0880 2.0880 2.5317 2.2360 2.2360 1.3670 1.1095 1.1095 0.7003 0.7003 0.8132 0.8132 0.3946 0.3946 0.7438 0.7438 0.7611 0.6281 0.4684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7434.00093825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56616223 PAW double counting = 8395.29281920 -8407.11117634 entropy T*S EENTRO = 0.03205762 eigenvalues EBANDS = -1191.80712356 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71498437 eV energy without entropy = -58.74704199 energy(sigma->0) = -58.72567024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.3906906E-03 (-0.9472960E-04) number of electron 75.9999937 magnetization augmentation part 11.1202381 magnetization Broyden mixing: rms(total) = 0.86947E-02 rms(broyden)= 0.86833E-02 rms(prec ) = 0.99210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 5.5359 2.1109 2.1109 2.4074 2.2998 2.2998 1.2921 1.1255 1.1255 0.7146 0.7146 0.8039 0.8039 0.8454 0.8454 0.3946 0.3946 0.7846 0.7846 0.6491 0.4685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7433.96446668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56408115 PAW double counting = 8394.69144490 -8406.51088738 entropy T*S EENTRO = 0.03477978 eigenvalues EBANDS = -1191.84354155 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71537506 eV energy without entropy = -58.75015484 energy(sigma->0) = -58.72696832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.1021401E-03 (-0.1741863E-04) number of electron 75.9999937 magnetization augmentation part 11.1205034 magnetization Broyden mixing: rms(total) = 0.58462E-02 rms(broyden)= 0.58417E-02 rms(prec ) = 0.67447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 5.6351 2.1163 2.1163 2.5755 2.2571 2.0905 2.0905 1.1164 1.1164 0.7095 0.7095 0.8016 0.8016 0.9877 0.9877 0.8207 0.8207 0.8311 0.3946 0.3946 0.6403 0.4685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7433.97685230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56498450 PAW double counting = 8394.87632711 -8406.69576364 entropy T*S EENTRO = 0.03350989 eigenvalues EBANDS = -1191.83089749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71547720 eV energy without entropy = -58.74898709 energy(sigma->0) = -58.72664716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1207387E-03 (-0.1516771E-04) number of electron 75.9999937 magnetization augmentation part 11.1203573 magnetization Broyden mixing: rms(total) = 0.17274E-02 rms(broyden)= 0.17189E-02 rms(prec ) = 0.20008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 6.3847 2.1111 2.1111 2.9824 2.2074 2.2074 2.1485 1.1749 1.1749 0.7112 0.7112 0.8026 0.8026 0.3946 0.3946 1.0013 1.0013 0.9851 0.8195 0.8195 0.7936 0.6436 0.4685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7433.99418057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56620375 PAW double counting = 8395.50525425 -8407.32451970 entropy T*S EENTRO = 0.03219286 eigenvalues EBANDS = -1191.81376326 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71559794 eV energy without entropy = -58.74779080 energy(sigma->0) = -58.72632889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.6822868E-04 (-0.2888303E-05) number of electron 75.9999937 magnetization augmentation part 11.1202583 magnetization Broyden mixing: rms(total) = 0.11079E-02 rms(broyden)= 0.11044E-02 rms(prec ) = 0.13085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 7.3859 3.3644 2.1115 2.1115 2.5064 2.1469 2.1469 1.8905 1.0759 1.0759 0.7123 0.7123 1.0519 1.0519 0.8020 0.8020 0.3946 0.3946 0.8523 0.8523 0.8290 0.8290 0.4685 0.6414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7433.98990716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56588675 PAW double counting = 8395.54208845 -8407.36153360 entropy T*S EENTRO = 0.03239410 eigenvalues EBANDS = -1191.81780943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71566617 eV energy without entropy = -58.74806026 energy(sigma->0) = -58.72646420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.3274282E-04 (-0.5717573E-06) number of electron 75.9999937 magnetization augmentation part 11.1202416 magnetization Broyden mixing: rms(total) = 0.75157E-03 rms(broyden)= 0.75109E-03 rms(prec ) = 0.88452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 7.8345 3.4933 2.1125 2.1125 2.2025 2.2025 1.9190 1.9190 1.7629 0.7113 0.7113 1.0441 1.0441 0.8016 0.8016 0.3946 0.3946 1.0338 0.9224 0.9224 0.8219 0.8219 0.7745 0.4685 0.6418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7433.99900506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56642931 PAW double counting = 8395.71038062 -8407.53005554 entropy T*S EENTRO = 0.03217231 eigenvalues EBANDS = -1191.80883527 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71569891 eV energy without entropy = -58.74787122 energy(sigma->0) = -58.72642301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.8618153E-05 (-0.4349707E-06) number of electron 75.9999937 magnetization augmentation part 11.1202416 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1811.58071094 -Hartree energ DENC = -7433.99613031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56634692 PAW double counting = 8395.78920994 -8407.60903495 entropy T*S EENTRO = 0.03237667 eigenvalues EBANDS = -1191.81169052 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 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Kinetic 1598.45684 1640.57625 1615.68886 -13.62532 1.78788 15.28005 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.6070448 -8.8515426 -11.6467194 1.1202723 -0.6978783 4.1403211 in kB -26.6074307 -14.1817409 -18.6601098 1.7948749 -1.1181247 6.6335286 external PRESSURE = -19.8164271 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 ----------------------------------------------------------------------------------------------- 0.310E+02 -.240E+02 0.228E+01 -.318E+02 0.247E+02 -.236E+01 0.413E+00 -.118E+01 0.538E+00 -.251E-02 0.358E-02 0.103E-02 -.162E+02 0.232E+02 -.493E+02 0.624E+01 -.315E+02 0.478E+02 0.108E+02 0.724E+01 0.241E+01 0.511E-02 -.370E-02 -.244E-02 0.738E+02 0.363E+00 -.865E+02 -.888E+02 -.235E+02 0.105E+03 0.154E+02 0.244E+02 -.179E+02 -.483E-02 -.207E-02 -.935E-02 0.440E+02 -.195E+03 0.332E+03 -.419E+02 0.223E+03 -.377E+03 -.208E+01 -.281E+02 0.445E+02 -.139E-02 0.661E-02 -.348E-02 -.131E+03 -.187E+03 -.312E+03 0.154E+03 0.212E+03 0.350E+03 -.232E+02 -.254E+02 -.377E+02 0.662E-04 0.581E-02 0.340E-02 0.381E+03 -.395E+02 -.107E+03 -.429E+03 0.273E+02 0.122E+03 0.479E+02 0.123E+02 -.152E+02 -.494E-02 0.640E-03 0.184E-02 0.330E+03 -.461E+02 -.234E+03 -.362E+03 0.621E+02 0.254E+03 0.338E+02 -.156E+02 -.214E+02 -.141E-02 -.532E-02 -.199E-03 0.286E+02 0.264E+03 -.297E+03 -.297E+02 -.298E+03 0.327E+03 0.137E+01 0.341E+02 -.303E+02 0.538E-02 0.104E-02 -.282E-02 -.466E+03 -.166E+03 0.926E+02 0.513E+03 0.179E+03 -.107E+03 -.468E+02 -.130E+02 0.142E+02 0.958E-02 -.118E-02 -.592E-02 0.260E+03 0.189E+03 0.350E+03 -.284E+03 -.204E+03 -.391E+03 0.236E+02 0.139E+02 0.405E+02 0.550E-02 0.432E-03 0.918E-03 -.150E+03 -.131E+02 0.380E+03 0.171E+03 0.236E+02 -.398E+03 -.216E+02 -.883E+01 0.181E+02 0.596E-02 -.175E-01 -.225E-02 -.403E+03 0.190E+03 -.688E+02 0.423E+03 -.194E+03 0.687E+02 -.207E+02 0.354E+01 0.930E+00 -.152E-02 -.626E-03 -.373E-02 ----------------------------------------------------------------------------------------------- -.189E+02 -.343E+01 0.137E+01 -.568E-13 -.114E-12 0.156E-12 0.189E+02 0.344E+01 -.135E+01 0.150E-01 -.123E-01 -.230E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.10457 7.71073 5.31382 -0.382888 -0.497191 0.464737 3.35986 3.55648 5.25162 0.832324 -1.024966 0.883963 4.04333 6.07699 5.20585 0.352113 1.212448 0.643557 3.16852 8.53145 3.98316 -0.008368 0.127518 -0.344351 3.84883 8.47959 6.49144 -0.105420 -0.346059 -0.358397 1.63055 7.34442 5.76462 0.329345 0.108947 -0.238299 2.12581 4.36150 6.05322 1.892910 0.370252 -1.034250 3.33405 2.33456 6.31537 0.369551 0.183102 -0.356096 5.27435 6.56087 4.82341 0.065568 -0.018504 0.221953 2.60118 3.07783 3.96027 -0.743310 -0.981109 -0.608971 4.37145 4.48369 4.10214 -1.226507 1.628149 -0.060152 5.38154 3.20939 5.20778 -1.375316 -0.762588 0.786306 ----------------------------------------------------------------------------------- total drift: 0.013660 -0.004776 -0.001154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.7157075292 eV energy without entropy= -58.7480841985 energy(sigma->0) = -58.72649975 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.633 0.925 0.477 2.035 2 0.583 0.819 0.435 1.837 3 1.093 1.773 0.027 2.893 4 1.477 3.746 0.007 5.230 5 1.478 3.733 0.006 5.217 6 1.478 3.738 0.006 5.222 7 1.477 3.719 0.005 5.200 8 1.476 3.740 0.005 5.221 9 1.497 3.630 0.014 5.141 10 1.474 3.765 0.006 5.245 11 1.503 3.635 0.005 5.144 12 1.491 3.621 0.002 5.114 -------------------------------------------------- tot 15.66 36.84 1.00 53.50 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 202.753 User time (sec): 201.521 System time (sec): 1.232 Elapsed time (sec): 202.845 Maximum memory used (kb): 926992. Average memory used (kb): N/A Minor page faults: 211922 Major page faults: 0 Voluntary context switches: 3258