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 23:59:29 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 0.308 0.768 0.533- 6 1.56 5 1.58 4 1.60 3 1.84 2 0.341 0.356 0.522- 8 1.59 10 1.61 7 1.64 11 1.68 12 1.98 3 0.402 0.610 0.524- 9 1.36 1 1.84 4 0.317 0.852 0.398- 1 1.60 5 0.384 0.846 0.648- 1 1.58 6 0.162 0.736 0.576- 1 1.56 7 0.222 0.440 0.598- 2 1.64 8 0.340 0.240 0.630- 2 1.59 9 0.526 0.654 0.486- 3 1.36 10 0.254 0.305 0.396- 2 1.61 11 0.433 0.447 0.414- 2 1.68 12 0.535 0.318 0.522- 2 1.98 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) 0.308411270 0.768342590 0.533087670 0.340671370 0.356429050 0.521547900 0.402448720 0.610206930 0.524098460 0.316679680 0.852494510 0.397727690 0.384480900 0.845707070 0.647794520 0.162470520 0.735571320 0.576325260 0.221663630 0.439946500 0.598025610 0.340128020 0.240401080 0.630066410 0.525642090 0.653964340 0.486008470 0.253917050 0.304788500 0.396014340 0.432662920 0.446661510 0.414171010 0.535227560 0.318238380 0.522403410 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) 0.30841127 0.76834259 0.53308767 0.34067137 0.35642905 0.52154790 0.40244872 0.61020693 0.52409846 0.31667968 0.85249451 0.39772769 0.38448090 0.84570707 0.64779452 0.16247052 0.73557132 0.57632526 0.22166363 0.43994650 0.59802561 0.34012802 0.24040108 0.63006641 0.52564209 0.65396434 0.48600847 0.25391705 0.30478850 0.39601434 0.43266292 0.44666151 0.41417101 0.53522756 0.31823838 0.52240341 position of ions in cartesian coordinates (Angst): 3.08411270 7.68342590 5.33087670 3.40671370 3.56429050 5.21547900 4.02448720 6.10206930 5.24098460 3.16679680 8.52494510 3.97727690 3.84480900 8.45707070 6.47794520 1.62470520 7.35571320 5.76325260 2.21663630 4.39946500 5.98025610 3.40128020 2.40401080 6.30066410 5.25642090 6.53964340 4.86008470 2.53917050 3.04788500 3.96014340 4.32662920 4.46661510 4.14171010 5.35227560 3.18238380 5.22403410 -------------------------------------------------------------------------------------------------------- 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 2264 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) : 0.8052414E+03 (-0.2581456E+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 = 1916.78469798 -Hartree energ DENC = -7417.28485496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39314363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00987136 eigenvalues EBANDS = -442.47533566 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 805.24139100 eV energy without entropy = 805.23151964 energy(sigma->0) = 805.23810055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6959461E+03 (-0.6773800E+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 = 1916.78469798 -Hartree energ DENC = -7417.28485496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39314363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01276609 eigenvalues EBANDS = -1138.39882285 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 109.29526635 eV energy without entropy = 109.30803245 energy(sigma->0) = 109.29952172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.1696257E+03 (-0.1687791E+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 = 1916.78469798 -Hartree energ DENC = -7417.28485496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39314363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00898320 eigenvalues EBANDS = -1308.04631430 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.33047580 eV energy without entropy = -60.33945900 energy(sigma->0) = -60.33347020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.5023741E+01 (-0.4991644E+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 = 1916.78469798 -Hartree energ DENC = -7417.28485496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39314363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01169467 eigenvalues EBANDS = -1313.07276634 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.35421637 eV energy without entropy = -65.36591104 energy(sigma->0) = -65.35811459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1045140E+00 (-0.1043426E+00) number of electron 75.9999871 magnetization augmentation part 12.0964301 magnetization Broyden mixing: rms(total) = 0.19964E+01 rms(broyden)= 0.19925E+01 rms(prec ) = 0.24173E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7417.28485496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39314363 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1313.17718197 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.45873033 eV energy without entropy = -65.47032667 energy(sigma->0) = -65.46259578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 807 total energy-change (2. order) : 0.4134969E+01 (-0.5374964E+01) number of electron 75.9999849 magnetization augmentation part 10.9601662 magnetization Broyden mixing: rms(total) = 0.19133E+01 rms(broyden)= 0.19059E+01 rms(prec ) = 0.24665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5298 0.5298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7521.13086289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23655766 PAW double counting = 6471.36467866 -6486.31471712 entropy T*S EENTRO = 0.01161436 eigenvalues EBANDS = -1209.00823371 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.32376128 eV energy without entropy = -61.33537563 energy(sigma->0) = -61.32763273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 971 total energy-change (2. order) : 0.7848730E+00 (-0.6064041E+01) number of electron 75.9999868 magnetization augmentation part 11.3175944 magnetization Broyden mixing: rms(total) = 0.97150E+00 rms(broyden)= 0.96210E+00 rms(prec ) = 0.12340E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8426 1.3298 0.3554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7517.01626135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03022490 PAW double counting = 6928.75277394 -6942.61981813 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1213.21460597 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.53888827 eV energy without entropy = -60.55048484 energy(sigma->0) = -60.54275379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) : 0.1037115E+01 (-0.1276847E+00) number of electron 75.9999870 magnetization augmentation part 11.2214827 magnetization Broyden mixing: rms(total) = 0.56479E+00 rms(broyden)= 0.56423E+00 rms(prec ) = 0.77012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 0.3803 1.0504 1.9579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7528.71047872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79269069 PAW double counting = 7905.16735556 -7918.30684913 entropy T*S EENTRO = 0.01166218 eigenvalues EBANDS = -1201.97335580 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50177345 eV energy without entropy = -59.51343563 energy(sigma->0) = -59.50566085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.6276455E-01 (-0.7225746E+00) number of electron 75.9999848 magnetization augmentation part 11.0122427 magnetization Broyden mixing: rms(total) = 0.11319E+01 rms(broyden)= 0.11240E+01 rms(prec ) = 0.15674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 1.9014 1.0863 0.4382 0.4382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7533.33314694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20098181 PAW double counting = 8708.50938641 -8720.75064588 entropy T*S EENTRO = 0.04928018 eigenvalues EBANDS = -1198.63206624 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43900890 eV energy without entropy = -59.48828908 energy(sigma->0) = -59.45543563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3061641E+00 (-0.1293518E+01) number of electron 75.9999871 magnetization augmentation part 11.2137616 magnetization Broyden mixing: rms(total) = 0.35246E+00 rms(broyden)= 0.33616E+00 rms(prec ) = 0.50051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 2.0727 1.2366 1.1251 0.3831 0.3831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7533.27179363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21506970 PAW double counting = 8690.27793599 -8702.48237386 entropy T*S EENTRO = 0.01322685 eigenvalues EBANDS = -1198.40211158 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13284475 eV energy without entropy = -59.14607161 energy(sigma->0) = -59.13725371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) :-0.4851730E-01 (-0.1027394E-01) number of electron 75.9999870 magnetization augmentation part 11.2008702 magnetization Broyden mixing: rms(total) = 0.32818E+00 rms(broyden)= 0.32764E+00 rms(prec ) = 0.47637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 1.9987 1.9987 0.9827 0.6483 0.4055 0.4055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.15422644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26981485 PAW double counting = 8751.92607086 -8764.03678631 entropy T*S EENTRO = 0.01653803 eigenvalues EBANDS = -1196.71997480 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.18136205 eV energy without entropy = -59.19790008 energy(sigma->0) = -59.18687473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.9044680E-01 (-0.5322535E-02) number of electron 75.9999870 magnetization augmentation part 11.1993857 magnetization Broyden mixing: rms(total) = 0.29911E+00 rms(broyden)= 0.29906E+00 rms(prec ) = 0.43954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 2.0717 2.0717 0.9901 0.3920 0.3920 0.6120 0.6120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.36101929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29838862 PAW double counting = 8737.00515926 -8749.05125687 entropy T*S EENTRO = 0.02693490 eigenvalues EBANDS = -1196.52632363 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09091525 eV energy without entropy = -59.11785015 energy(sigma->0) = -59.09989355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.4416083E-01 (-0.1688876E-01) number of electron 75.9999867 magnetization augmentation part 11.1693287 magnetization Broyden mixing: rms(total) = 0.13952E+00 rms(broyden)= 0.13877E+00 rms(prec ) = 0.19642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0507 2.3735 2.3735 0.8668 0.8668 0.8601 0.3990 0.3990 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.42566411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30432331 PAW double counting = 8724.31425700 -8736.34823713 entropy T*S EENTRO = 0.02840301 eigenvalues EBANDS = -1196.43703827 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04675442 eV energy without entropy = -59.07515743 energy(sigma->0) = -59.05622209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1011 total energy-change (2. order) :-0.1610080E-03 (-0.2705169E-01) number of electron 75.9999865 magnetization augmentation part 11.1451959 magnetization Broyden mixing: rms(total) = 0.86987E-01 rms(broyden)= 0.83628E-01 rms(prec ) = 0.10756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 2.3606 2.3606 0.8755 0.8755 0.8457 0.3987 0.3987 0.2684 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.35621151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30172330 PAW double counting = 8717.46369360 -8729.44834012 entropy T*S EENTRO = 0.05084710 eigenvalues EBANDS = -1196.57582956 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04691543 eV energy without entropy = -59.09776252 energy(sigma->0) = -59.06386446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6416746E-02 (-0.4137255E-03) number of electron 75.9999865 magnetization augmentation part 11.1462799 magnetization Broyden mixing: rms(total) = 0.83587E-01 rms(broyden)= 0.83460E-01 rms(prec ) = 0.10692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8679 2.3570 2.3570 0.8823 0.8823 0.7768 0.3987 0.3987 0.2773 0.1743 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.35465237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29778643 PAW double counting = 8717.54903248 -8729.53334460 entropy T*S EENTRO = 0.05081107 eigenvalues EBANDS = -1196.58016696 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05333218 eV energy without entropy = -59.10414324 energy(sigma->0) = -59.07026920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.2856968E-02 (-0.1224666E-03) number of electron 75.9999866 magnetization augmentation part 11.1479100 magnetization Broyden mixing: rms(total) = 0.68561E-01 rms(broyden)= 0.68555E-01 rms(prec ) = 0.86405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9222 2.3580 2.3580 0.7303 0.7303 0.9575 0.9575 0.7887 0.3973 0.3973 0.2345 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.43555897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30472371 PAW double counting = 8719.71385217 -8731.70110494 entropy T*S EENTRO = 0.05145854 eigenvalues EBANDS = -1196.50104748 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05047521 eV energy without entropy = -59.10193375 energy(sigma->0) = -59.06762805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.1830393E-02 (-0.9279159E-03) number of electron 75.9999864 magnetization augmentation part 11.1391577 magnetization Broyden mixing: rms(total) = 0.10279E+00 rms(broyden)= 0.10268E+00 rms(prec ) = 0.13816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0095 2.3666 2.0190 1.3141 1.3141 1.1054 1.1054 0.8760 0.7192 0.3956 0.3956 0.2514 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.58269504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32248638 PAW double counting = 8731.31019542 -8743.30465662 entropy T*S EENTRO = 0.04905005 eigenvalues EBANDS = -1196.36388756 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05230560 eV energy without entropy = -59.10135565 energy(sigma->0) = -59.06865562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.4062272E-02 (-0.9080412E-02) number of electron 75.9999867 magnetization augmentation part 11.1513706 magnetization Broyden mixing: rms(total) = 0.95636E-01 rms(broyden)= 0.94954E-01 rms(prec ) = 0.11415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 2.5784 2.0162 1.6587 1.6587 0.8585 0.8585 0.9980 0.7198 0.7198 0.3958 0.3958 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.83828879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36053728 PAW double counting = 8765.52559298 -8777.55088632 entropy T*S EENTRO = 0.05346482 eigenvalues EBANDS = -1196.12398961 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05636787 eV energy without entropy = -59.10983269 energy(sigma->0) = -59.07418948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5915807E-02 (-0.5354554E-03) number of electron 75.9999866 magnetization augmentation part 11.1475849 magnetization Broyden mixing: rms(total) = 0.87264E-01 rms(broyden)= 0.87258E-01 rms(prec ) = 0.10048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0694 3.1205 1.9836 1.9836 0.9381 0.9381 1.3535 1.1508 0.7965 0.7965 0.6185 0.3958 0.3958 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.73499774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35359042 PAW double counting = 8764.68007195 -8776.70534663 entropy T*S EENTRO = 0.05192196 eigenvalues EBANDS = -1196.22472541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06228368 eV energy without entropy = -59.11420564 energy(sigma->0) = -59.07959100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.2057887E-02 (-0.1964088E-02) number of electron 75.9999864 magnetization augmentation part 11.1397317 magnetization Broyden mixing: rms(total) = 0.76245E-01 rms(broyden)= 0.75853E-01 rms(prec ) = 0.99856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 2.9944 2.0855 2.0855 1.1036 1.1036 1.1803 1.0707 1.0707 0.9348 0.6138 0.6138 0.3956 0.3956 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.27508331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32743273 PAW double counting = 8750.92982398 -8762.95044000 entropy T*S EENTRO = 0.04355825 eigenvalues EBANDS = -1196.65683499 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06434157 eV energy without entropy = -59.10789982 energy(sigma->0) = -59.07886098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.4121137E-02 (-0.5846577E-03) number of electron 75.9999865 magnetization augmentation part 11.1450631 magnetization Broyden mixing: rms(total) = 0.44842E-01 rms(broyden)= 0.44835E-01 rms(prec ) = 0.61439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 2.6810 2.6810 2.6325 1.3948 1.3948 0.9752 0.9752 1.1012 1.1012 0.7200 0.6502 0.6502 0.3957 0.3957 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7535.01592425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30195700 PAW double counting = 8737.20630832 -8749.21647381 entropy T*S EENTRO = 0.04528938 eigenvalues EBANDS = -1196.89857884 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06022043 eV energy without entropy = -59.10550981 energy(sigma->0) = -59.07531689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9707233E-03 (-0.1329502E-02) number of electron 75.9999866 magnetization augmentation part 11.1558201 magnetization Broyden mixing: rms(total) = 0.25264E-01 rms(broyden)= 0.24540E-01 rms(prec ) = 0.32510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2152 3.7704 2.5324 2.5324 1.7291 1.7291 1.0117 1.0117 1.0302 1.0302 0.8094 0.8094 0.6849 0.6849 0.3957 0.3957 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.73508344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27434205 PAW double counting = 8727.31596486 -8739.31696037 entropy T*S EENTRO = 0.04926759 eigenvalues EBANDS = -1197.16592360 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06119115 eV energy without entropy = -59.11045874 energy(sigma->0) = -59.07761368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1820189E-02 (-0.4229688E-03) number of electron 75.9999865 magnetization augmentation part 11.1520527 magnetization Broyden mixing: rms(total) = 0.13929E-01 rms(broyden)= 0.13804E-01 rms(prec ) = 0.18642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 4.4314 2.3193 2.3193 1.8183 1.8183 1.0271 1.0271 1.2275 1.2275 0.8725 0.8725 0.7388 0.6678 0.6678 0.3957 0.3957 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.68156278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26540920 PAW double counting = 8718.74419681 -8730.74073273 entropy T*S EENTRO = 0.04624106 eigenvalues EBANDS = -1197.21376466 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06301134 eV energy without entropy = -59.10925240 energy(sigma->0) = -59.07842503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4231300E-03 (-0.2514598E-04) number of electron 75.9999865 magnetization augmentation part 11.1526148 magnetization Broyden mixing: rms(total) = 0.15982E-01 rms(broyden)= 0.15978E-01 rms(prec ) = 0.20290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 5.3471 2.4429 2.4429 2.1629 2.1629 1.0491 1.0491 1.0627 1.0627 1.0053 0.9564 0.9564 0.7417 0.6727 0.6727 0.3957 0.3957 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.67991290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26178728 PAW double counting = 8716.77637559 -8728.76845563 entropy T*S EENTRO = 0.04644907 eigenvalues EBANDS = -1197.21687965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06343447 eV energy without entropy = -59.10988354 energy(sigma->0) = -59.07891749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) :-0.1558408E-03 (-0.5820616E-05) number of electron 75.9999865 magnetization augmentation part 11.1521038 magnetization Broyden mixing: rms(total) = 0.15078E-01 rms(broyden)= 0.15076E-01 rms(prec ) = 0.19994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 5.8069 2.6458 2.6458 2.1085 2.1085 1.0478 1.0478 1.2029 1.2029 1.1124 1.1124 0.8250 0.8250 0.6697 0.6697 0.7244 0.3957 0.3957 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.72470412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26473164 PAW double counting = 8720.43147521 -8732.42379314 entropy T*S EENTRO = 0.04652465 eigenvalues EBANDS = -1197.17502631 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06359031 eV energy without entropy = -59.11011497 energy(sigma->0) = -59.07909853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.5246108E-04 (-0.1016077E-03) number of electron 75.9999865 magnetization augmentation part 11.1547703 magnetization Broyden mixing: rms(total) = 0.80749E-02 rms(broyden)= 0.78909E-02 rms(prec ) = 0.10274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 6.2842 2.6599 2.6599 2.1320 1.7860 1.7860 1.3723 1.0489 1.0489 1.0194 1.0194 1.0478 0.8530 0.8530 0.7130 0.6699 0.6699 0.3957 0.3957 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.72323742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26359023 PAW double counting = 8721.08748487 -8733.07999964 entropy T*S EENTRO = 0.04805382 eigenvalues EBANDS = -1197.17673638 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06364277 eV energy without entropy = -59.11169659 energy(sigma->0) = -59.07966071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.1293571E-03 (-0.1508356E-04) number of electron 75.9999865 magnetization augmentation part 11.1537950 magnetization Broyden mixing: rms(total) = 0.66879E-02 rms(broyden)= 0.66815E-02 rms(prec ) = 0.75724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 6.3679 2.8108 2.8108 2.4112 1.7516 1.7516 1.5734 1.0528 1.0528 1.0581 1.0581 1.0537 0.8669 0.8669 0.3957 0.3957 0.2504 0.2504 0.6686 0.6686 0.7333 0.6382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.73611802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26394838 PAW double counting = 8720.65092637 -8732.64409393 entropy T*S EENTRO = 0.04766402 eigenvalues EBANDS = -1197.16330071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06377213 eV energy without entropy = -59.11143615 energy(sigma->0) = -59.07966014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.3403691E-04 (-0.5014666E-05) number of electron 75.9999865 magnetization augmentation part 11.1531624 magnetization Broyden mixing: rms(total) = 0.54115E-02 rms(broyden)= 0.54029E-02 rms(prec ) = 0.66603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 6.3469 2.8959 2.6330 2.6330 1.8450 1.8450 1.0508 1.0508 1.2282 1.2282 1.0190 1.0190 1.0728 1.0728 0.7999 0.7999 0.6699 0.6699 0.7067 0.3957 0.3957 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.76590104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26651781 PAW double counting = 8721.75215089 -8733.74691598 entropy T*S EENTRO = 0.04755809 eigenvalues EBANDS = -1197.13441770 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06380617 eV energy without entropy = -59.11136425 energy(sigma->0) = -59.07965886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1712747E-04 (-0.1059592E-04) number of electron 75.9999865 magnetization augmentation part 11.1538550 magnetization Broyden mixing: rms(total) = 0.29147E-02 rms(broyden)= 0.28764E-02 rms(prec ) = 0.38426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 7.0394 2.9984 2.9984 2.8480 2.1215 2.1215 1.4651 1.4651 1.0469 1.0469 1.0086 1.0086 1.0514 1.0514 0.8932 0.6673 0.6673 0.7455 0.7455 0.7603 0.3957 0.3957 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.77595882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26720758 PAW double counting = 8722.63678322 -8734.63206040 entropy T*S EENTRO = 0.04802490 eigenvalues EBANDS = -1197.12502154 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06382330 eV energy without entropy = -59.11184820 energy(sigma->0) = -59.07983160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1013001E-04 (-0.1439846E-05) number of electron 75.9999865 magnetization augmentation part 11.1535896 magnetization Broyden mixing: rms(total) = 0.14352E-02 rms(broyden)= 0.14345E-02 rms(prec ) = 0.18670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 7.5731 3.6658 3.6658 2.2908 2.2908 1.7822 1.5730 1.5730 1.0475 1.0475 1.0001 1.0001 1.1431 1.0031 1.0031 0.8372 0.6701 0.6701 0.7399 0.7399 0.7042 0.3957 0.3957 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.78385597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26804955 PAW double counting = 8723.08642004 -8735.08226228 entropy T*S EENTRO = 0.04795420 eigenvalues EBANDS = -1197.11734072 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06383343 eV energy without entropy = -59.11178762 energy(sigma->0) = -59.07981816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.6800831E-05 (-0.4968438E-06) number of electron 75.9999865 magnetization augmentation part 11.1535896 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1916.78469798 -Hartree energ DENC = -7534.79055280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26876795 PAW double counting = 8723.41667007 -8735.41293071 entropy T*S EENTRO = 0.04792054 eigenvalues EBANDS = -1197.11091704 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06384023 eV energy without entropy = -59.11176077 energy(sigma->0) = -59.07981374 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.7396 2 -95.7016 3 -77.6640 4 -86.4716 5 -86.6890 6 -86.7276 7 -84.8032 8 -84.5635 9 -88.5726 10 -84.4690 11 -86.7649 12 -84.1883 E-fermi : -7.3132 XC(G=0): -2.1716 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.3950 2.00000 2 -31.3047 2.00000 3 -30.7916 2.00000 4 -30.6954 2.00000 5 -30.4611 2.00000 6 -29.3115 2.00000 7 -28.5242 2.00000 8 -28.4268 2.00000 9 -27.1867 2.00000 10 -21.2140 2.00000 11 -15.4339 2.00000 12 -14.1703 2.00000 13 -14.1149 2.00000 14 -13.8020 2.00000 15 -13.2334 2.00000 16 -12.8692 2.00000 17 -12.7232 2.00000 18 -12.1425 2.00000 19 -11.9548 2.00000 20 -11.5999 2.00000 21 -11.5173 2.00000 22 -11.4246 2.00000 23 -11.3891 2.00000 24 -10.9757 2.00000 25 -10.9062 2.00000 26 -10.8207 2.00000 27 -10.6569 2.00000 28 -10.4233 2.00000 29 -10.0744 2.00000 30 -9.7055 2.00000 31 -9.5001 2.00000 32 -9.0093 2.00000 33 -8.5896 2.00000 34 -8.4426 2.00000 35 -8.2589 2.00000 36 -8.1713 2.00000 37 -7.7673 2.00606 38 -7.5173 2.05432 39 -7.0977 -0.06277 40 -1.7527 0.00000 41 -1.2131 0.00000 42 -0.2741 0.00000 43 0.7472 0.00000 44 0.9463 0.00000 45 1.3130 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.3962 2.00000 2 -31.3063 2.00000 3 -30.7929 2.00000 4 -30.6965 2.00000 5 -30.4624 2.00000 6 -29.3125 2.00000 7 -28.5258 2.00000 8 -28.4283 2.00000 9 -27.1881 2.00000 10 -21.2143 2.00000 11 -15.4346 2.00000 12 -14.1713 2.00000 13 -14.1159 2.00000 14 -13.8029 2.00000 15 -13.2346 2.00000 16 -12.8701 2.00000 17 -12.7244 2.00000 18 -12.1434 2.00000 19 -11.9560 2.00000 20 -11.6013 2.00000 21 -11.5186 2.00000 22 -11.4261 2.00000 23 -11.3905 2.00000 24 -10.9768 2.00000 25 -10.9072 2.00000 26 -10.8221 2.00000 27 -10.6583 2.00000 28 -10.4249 2.00000 29 -10.0756 2.00000 30 -9.7067 2.00000 31 -9.5013 2.00000 32 -9.0105 2.00000 33 -8.5910 2.00000 34 -8.4442 2.00000 35 -8.2605 2.00000 36 -8.1727 2.00000 37 -7.7690 2.00586 38 -7.5194 2.05615 39 -7.0999 -0.06144 40 -1.7679 0.00000 41 -1.1815 0.00000 42 -0.2729 0.00000 43 0.7977 0.00000 44 0.8587 0.00000 45 1.1787 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.3963 2.00000 2 -31.3062 2.00000 3 -30.7929 2.00000 4 -30.6965 2.00000 5 -30.4625 2.00000 6 -29.3126 2.00000 7 -28.5258 2.00000 8 -28.4283 2.00000 9 -27.1882 2.00000 10 -21.2143 2.00000 11 -15.4347 2.00000 12 -14.1719 2.00000 13 -14.1153 2.00000 14 -13.8032 2.00000 15 -13.2355 2.00000 16 -12.8700 2.00000 17 -12.7234 2.00000 18 -12.1421 2.00000 19 -11.9526 2.00000 20 -11.6053 2.00000 21 -11.5199 2.00000 22 -11.4280 2.00000 23 -11.3863 2.00000 24 -10.9789 2.00000 25 -10.9053 2.00000 26 -10.8234 2.00000 27 -10.6579 2.00000 28 -10.4249 2.00000 29 -10.0766 2.00000 30 -9.7085 2.00000 31 -9.5027 2.00000 32 -9.0078 2.00000 33 -8.5913 2.00000 34 -8.4443 2.00000 35 -8.2584 2.00000 36 -8.1726 2.00000 37 -7.7700 2.00575 38 -7.5195 2.05625 39 -7.1007 -0.06088 40 -1.7540 0.00000 41 -1.0755 0.00000 42 -0.5324 0.00000 43 0.8800 0.00000 44 0.9733 0.00000 45 1.2865 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.3963 2.00000 2 -31.3059 2.00000 3 -30.7928 2.00000 4 -30.6968 2.00000 5 -30.4626 2.00000 6 -29.3127 2.00000 7 -28.5259 2.00000 8 -28.4280 2.00000 9 -27.1882 2.00000 10 -21.2143 2.00000 11 -15.4348 2.00000 12 -14.1712 2.00000 13 -14.1159 2.00000 14 -13.8028 2.00000 15 -13.2349 2.00000 16 -12.8702 2.00000 17 -12.7245 2.00000 18 -12.1435 2.00000 19 -11.9559 2.00000 20 -11.6008 2.00000 21 -11.5184 2.00000 22 -11.4257 2.00000 23 -11.3906 2.00000 24 -10.9767 2.00000 25 -10.9074 2.00000 26 -10.8223 2.00000 27 -10.6584 2.00000 28 -10.4251 2.00000 29 -10.0757 2.00000 30 -9.7067 2.00000 31 -9.5015 2.00000 32 -9.0107 2.00000 33 -8.5915 2.00000 34 -8.4441 2.00000 35 -8.2602 2.00000 36 -8.1729 2.00000 37 -7.7687 2.00590 38 -7.5190 2.05584 39 -7.0997 -0.06153 40 -1.7556 0.00000 41 -1.1859 0.00000 42 -0.2647 0.00000 43 0.5284 0.00000 44 1.0266 0.00000 45 1.3320 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.3962 2.00000 2 -31.3060 2.00000 3 -30.7928 2.00000 4 -30.6966 2.00000 5 -30.4623 2.00000 6 -29.3126 2.00000 7 -28.5256 2.00000 8 -28.4282 2.00000 9 -27.1882 2.00000 10 -21.2142 2.00000 11 -15.4347 2.00000 12 -14.1717 2.00000 13 -14.1155 2.00000 14 -13.8030 2.00000 15 -13.2354 2.00000 16 -12.8701 2.00000 17 -12.7234 2.00000 18 -12.1420 2.00000 19 -11.9523 2.00000 20 -11.6051 2.00000 21 -11.5195 2.00000 22 -11.4280 2.00000 23 -11.3861 2.00000 24 -10.9791 2.00000 25 -10.9052 2.00000 26 -10.8232 2.00000 27 -10.6580 2.00000 28 -10.4250 2.00000 29 -10.0764 2.00000 30 -9.7083 2.00000 31 -9.5025 2.00000 32 -9.0080 2.00000 33 -8.5908 2.00000 34 -8.4445 2.00000 35 -8.2586 2.00000 36 -8.1720 2.00000 37 -7.7699 2.00576 38 -7.5197 2.05638 39 -7.1004 -0.06112 40 -1.7643 0.00000 41 -1.0480 0.00000 42 -0.5087 0.00000 43 0.8818 0.00000 44 1.0231 0.00000 45 1.2087 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.3962 2.00000 2 -31.3061 2.00000 3 -30.7930 2.00000 4 -30.6966 2.00000 5 -30.4622 2.00000 6 -29.3125 2.00000 7 -28.5256 2.00000 8 -28.4282 2.00000 9 -27.1881 2.00000 10 -21.2142 2.00000 11 -15.4347 2.00000 12 -14.1720 2.00000 13 -14.1154 2.00000 14 -13.8030 2.00000 15 -13.2356 2.00000 16 -12.8699 2.00000 17 -12.7232 2.00000 18 -12.1421 2.00000 19 -11.9525 2.00000 20 -11.6050 2.00000 21 -11.5194 2.00000 22 -11.4282 2.00000 23 -11.3867 2.00000 24 -10.9787 2.00000 25 -10.9053 2.00000 26 -10.8233 2.00000 27 -10.6579 2.00000 28 -10.4248 2.00000 29 -10.0765 2.00000 30 -9.7082 2.00000 31 -9.5027 2.00000 32 -9.0077 2.00000 33 -8.5913 2.00000 34 -8.4440 2.00000 35 -8.2584 2.00000 36 -8.1723 2.00000 37 -7.7704 2.00571 38 -7.5197 2.05639 39 -7.0995 -0.06167 40 -1.7535 0.00000 41 -1.0511 0.00000 42 -0.5083 0.00000 43 0.6533 0.00000 44 1.1353 0.00000 45 1.3387 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.3962 2.00000 2 -31.3061 2.00000 3 -30.7928 2.00000 4 -30.6964 2.00000 5 -30.4624 2.00000 6 -29.3125 2.00000 7 -28.5259 2.00000 8 -28.4280 2.00000 9 -27.1880 2.00000 10 -21.2143 2.00000 11 -15.4346 2.00000 12 -14.1712 2.00000 13 -14.1158 2.00000 14 -13.8028 2.00000 15 -13.2348 2.00000 16 -12.8702 2.00000 17 -12.7242 2.00000 18 -12.1434 2.00000 19 -11.9558 2.00000 20 -11.6012 2.00000 21 -11.5184 2.00000 22 -11.4261 2.00000 23 -11.3904 2.00000 24 -10.9768 2.00000 25 -10.9076 2.00000 26 -10.8222 2.00000 27 -10.6582 2.00000 28 -10.4249 2.00000 29 -10.0756 2.00000 30 -9.7068 2.00000 31 -9.5011 2.00000 32 -9.0108 2.00000 33 -8.5907 2.00000 34 -8.4440 2.00000 35 -8.2604 2.00000 36 -8.1728 2.00000 37 -7.7688 2.00589 38 -7.5189 2.05569 39 -7.0997 -0.06158 40 -1.7668 0.00000 41 -1.1560 0.00000 42 -0.2626 0.00000 43 0.6320 0.00000 44 0.9844 0.00000 45 1.1999 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.3953 2.00000 2 -31.3053 2.00000 3 -30.7918 2.00000 4 -30.6953 2.00000 5 -30.4612 2.00000 6 -29.3116 2.00000 7 -28.5245 2.00000 8 -28.4271 2.00000 9 -27.1869 2.00000 10 -21.2139 2.00000 11 -15.4341 2.00000 12 -14.1712 2.00000 13 -14.1147 2.00000 14 -13.8022 2.00000 15 -13.2348 2.00000 16 -12.8692 2.00000 17 -12.7222 2.00000 18 -12.1413 2.00000 19 -11.9514 2.00000 20 -11.6040 2.00000 21 -11.5186 2.00000 22 -11.4271 2.00000 23 -11.3855 2.00000 24 -10.9783 2.00000 25 -10.9041 2.00000 26 -10.8223 2.00000 27 -10.6571 2.00000 28 -10.4236 2.00000 29 -10.0754 2.00000 30 -9.7075 2.00000 31 -9.5016 2.00000 32 -9.0069 2.00000 33 -8.5901 2.00000 34 -8.4431 2.00000 35 -8.2571 2.00000 36 -8.1709 2.00000 37 -7.7687 2.00590 38 -7.5185 2.05539 39 -7.0986 -0.06224 40 -1.7607 0.00000 41 -1.0253 0.00000 42 -0.4873 0.00000 43 0.7306 0.00000 44 1.1268 0.00000 45 1.3283 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.970 27.871 -0.001 0.002 -0.001 -0.001 0.004 -0.001 27.871 38.904 -0.001 0.003 -0.001 -0.002 0.006 -0.002 -0.001 -0.001 4.396 -0.001 0.002 8.204 -0.001 0.003 0.002 0.003 -0.001 4.398 0.000 -0.001 8.208 0.001 -0.001 -0.001 0.002 0.000 4.400 0.003 0.001 8.210 -0.001 -0.002 8.204 -0.001 0.003 15.319 -0.002 0.005 0.004 0.006 -0.001 8.208 0.001 -0.002 15.326 0.001 -0.001 -0.002 0.003 0.001 8.210 0.005 0.001 15.332 total augmentation occupancy for first ion, spin component: 1 12.813 -6.973 1.159 0.748 -0.895 -0.476 -0.299 0.366 -6.973 4.048 -0.789 -0.480 0.598 0.301 0.184 -0.231 1.159 -0.789 4.929 -0.316 0.908 -1.571 0.133 -0.390 0.748 -0.480 -0.316 6.247 0.030 0.134 -2.136 -0.018 -0.895 0.598 0.908 0.030 6.364 -0.390 -0.017 -2.172 -0.476 0.301 -1.571 0.134 -0.390 0.532 -0.053 0.161 -0.299 0.184 0.133 -2.136 -0.017 -0.053 0.766 0.007 0.366 -0.231 -0.390 -0.018 -2.172 0.161 0.007 0.779 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 113.69199 3081.45238 -1278.36453 56.03900 -106.39487 -312.47495 Hartree 1922.15941 4834.54947 778.09408 -6.47249 -32.29059 -208.98214 E(xc) -407.29407 -407.83210 -408.39693 0.18172 -0.12442 -0.33772 Local -3104.06885 -9023.44950 -589.40062 -35.16543 134.53529 509.16230 n-local -305.49331 -309.42993 -302.30673 0.50526 -0.24470 -0.99108 augment 148.86360 153.47126 150.52888 -1.10401 1.10037 1.43043 Kinetic 1599.62577 1645.47838 1619.22066 -12.58023 2.06829 13.19674 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.4368199 -5.6814103 -10.5465675 1.4038211 -1.3506292 1.0035852 in kB -19.9259909 -9.1026268 -16.8974714 2.2491703 -2.1639476 1.6079215 external PRESSURE = -15.3086964 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 ----------------------------------------------------------------------------------------------- 0.337E+02 -.300E+02 0.910E+01 -.342E+02 0.305E+02 -.866E+01 0.622E+00 0.241E+00 -.148E+01 0.284E-02 -.454E-02 -.592E-03 -.845E+01 0.413E+02 -.325E+02 -.821E+00 -.479E+02 0.323E+02 0.906E+01 0.491E+01 0.265E+00 -.524E-02 0.476E-02 -.206E-03 0.717E+02 -.321E+01 -.867E+02 -.873E+02 -.217E+02 0.106E+03 0.161E+02 0.255E+02 -.182E+02 -.958E-03 0.384E-02 -.247E-03 0.419E+02 -.195E+03 0.332E+03 -.394E+02 0.222E+03 -.374E+03 -.258E+01 -.274E+02 0.426E+02 0.206E-02 -.626E-02 0.231E-02 -.133E+03 -.198E+03 -.315E+03 0.157E+03 0.224E+03 0.352E+03 -.243E+02 -.263E+02 -.373E+02 0.806E-03 -.752E-02 -.275E-02 0.391E+03 -.437E+02 -.108E+03 -.441E+03 0.321E+02 0.124E+03 0.501E+02 0.115E+02 -.153E+02 0.563E-02 -.299E-02 -.109E-02 0.343E+03 -.506E+02 -.239E+03 -.376E+03 0.684E+02 0.259E+03 0.344E+02 -.170E+02 -.213E+02 0.440E-03 0.646E-02 -.180E-02 0.303E+02 0.278E+03 -.316E+03 -.307E+02 -.313E+03 0.349E+03 0.423E+00 0.340E+02 -.323E+02 -.810E-02 0.594E-03 0.237E-02 -.478E+03 -.162E+03 0.935E+02 0.527E+03 0.174E+03 -.108E+03 -.489E+02 -.121E+02 0.145E+02 -.112E-01 0.496E-03 0.287E-02 0.270E+03 0.195E+03 0.345E+03 -.296E+03 -.209E+03 -.381E+03 0.257E+02 0.137E+02 0.358E+02 -.309E-02 0.293E-02 -.178E-02 -.155E+03 -.228E+02 0.389E+03 0.180E+03 0.385E+02 -.412E+03 -.248E+02 -.135E+02 0.226E+02 -.734E-02 0.170E-01 -.187E-03 -.421E+03 0.192E+03 -.604E+02 0.442E+03 -.197E+03 0.610E+02 -.219E+02 0.474E+01 -.193E-01 -.180E-03 0.409E-02 -.122E-02 ----------------------------------------------------------------------------------------------- -.139E+02 0.167E+01 0.101E+02 -.568E-13 0.568E-13 0.639E-13 0.139E+02 -.171E+01 -.101E+02 -.243E-01 0.188E-01 -.231E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.08411 7.68343 5.33088 0.132093 0.795293 -1.036001 3.40671 3.56429 5.21548 -0.209937 -1.695619 0.052058 4.02449 6.10207 5.24098 0.498469 0.593904 0.763347 3.16680 8.52495 3.97728 -0.082417 -0.475843 0.506088 3.84481 8.45707 6.47795 0.072007 -0.142778 0.062996 1.62471 7.35571 5.76325 -0.532121 -0.156532 0.043504 2.21664 4.39946 5.98026 1.127624 0.791584 -0.471996 3.40128 2.40401 6.30066 0.089323 -0.740047 0.437756 5.25642 6.53964 4.86008 0.271303 0.169965 0.041740 2.53917 3.04789 3.96014 0.069067 -0.683359 0.115633 4.32663 4.46662 4.14171 -0.483614 2.174004 -1.008739 5.35228 3.18238 5.22403 -0.951796 -0.630572 0.493615 ----------------------------------------------------------------------------------- total drift: -0.009229 -0.014729 0.001855 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.0638402259 eV energy without entropy= -59.1117607691 energy(sigma->0) = -59.07981374 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.635 0.942 0.491 2.069 2 0.587 0.865 0.483 1.935 3 1.093 1.793 0.029 2.914 4 1.477 3.735 0.006 5.218 5 1.478 3.739 0.006 5.223 6 1.477 3.749 0.007 5.233 7 1.475 3.738 0.005 5.218 8 1.475 3.758 0.006 5.238 9 1.498 3.632 0.015 5.144 10 1.473 3.755 0.006 5.233 11 1.500 3.671 0.006 5.177 12 1.490 3.632 0.002 5.124 -------------------------------------------------- tot 15.66 37.01 1.06 53.73 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): 210.274 User time (sec): 209.130 System time (sec): 1.144 Elapsed time (sec): 210.429 Maximum memory used (kb): 922264. Average memory used (kb): N/A Minor page faults: 212339 Major page faults: 0 Voluntary context switches: 3181