vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 04:01:50 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 0.302 0.745 0.539- 6 1.57 5 1.58 4 1.58 3 1.78 2 0.312 0.416 0.527- 8 1.58 10 1.60 7 1.61 3 1.79 11 1.99 3 0.376 0.584 0.527- 9 1.41 1 1.78 2 1.79 4 0.319 0.820 0.401- 1 1.58 5 0.381 0.823 0.651- 1 1.58 6 0.149 0.736 0.575- 1 1.57 7 0.179 0.470 0.601- 2 1.61 8 0.369 0.311 0.631- 2 1.58 9 0.513 0.608 0.507- 3 1.41 10 0.246 0.353 0.395- 2 1.60 11 0.471 0.379 0.414- 12 1.61 2 1.99 12 0.608 0.328 0.480- 11 1.61 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) 0.302043740 0.744803750 0.538764340 0.312014390 0.416346840 0.527061970 0.375959800 0.583707130 0.526771000 0.318619310 0.820314470 0.400758360 0.381079940 0.822639480 0.651390530 0.149217490 0.735884260 0.575151920 0.178901910 0.469884250 0.600802750 0.368749430 0.311050350 0.630706700 0.513373440 0.607955020 0.507366620 0.245667320 0.353252680 0.395261920 0.470677530 0.379205590 0.413687400 0.608099460 0.327707970 0.479547250 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) 0.30204374 0.74480375 0.53876434 0.31201439 0.41634684 0.52706197 0.37595980 0.58370713 0.52677100 0.31861931 0.82031447 0.40075836 0.38107994 0.82263948 0.65139053 0.14921749 0.73588426 0.57515192 0.17890191 0.46988425 0.60080275 0.36874943 0.31105035 0.63070670 0.51337344 0.60795502 0.50736662 0.24566732 0.35325268 0.39526192 0.47067753 0.37920559 0.41368740 0.60809946 0.32770797 0.47954725 position of ions in cartesian coordinates (Angst): 3.02043740 7.44803750 5.38764340 3.12014390 4.16346840 5.27061970 3.75959800 5.83707130 5.26771000 3.18619310 8.20314470 4.00758360 3.81079940 8.22639480 6.51390530 1.49217490 7.35884260 5.75151920 1.78901910 4.69884250 6.00802750 3.68749430 3.11050350 6.30706700 5.13373440 6.07955020 5.07366620 2.45667320 3.53252680 3.95261920 4.70677530 3.79205590 4.13687400 6.08099460 3.27707970 4.79547250 -------------------------------------------------------------------------------------------------------- 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 2268 Maximum index for augmentation-charges 4054 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7941969E+03 (-0.2591775E+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 = 1912.73750987 -Hartree energ DENC = -7415.33264648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54569483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00662494 eigenvalues EBANDS = -451.57411658 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.19693524 eV energy without entropy = 794.19031029 energy(sigma->0) = 794.19472692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6914000E+03 (-0.6723551E+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 = 1912.73750987 -Hartree energ DENC = -7415.33264648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54569483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145108 eigenvalues EBANDS = -1142.96892576 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.79695220 eV energy without entropy = 102.79550112 energy(sigma->0) = 102.79646850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1622680E+03 (-0.1618268E+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 = 1912.73750987 -Hartree energ DENC = -7415.33264648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54569483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01112347 eigenvalues EBANDS = -1305.24659052 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47104018 eV energy without entropy = -59.48216365 energy(sigma->0) = -59.47474800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4650053E+01 (-0.4618436E+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 = 1912.73750987 -Hartree energ DENC = -7415.33264648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54569483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161771 eigenvalues EBANDS = -1309.89713790 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.12109332 eV energy without entropy = -64.13271103 energy(sigma->0) = -64.12496589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.7592095E-01 (-0.7580060E-01) number of electron 76.0000515 magnetization augmentation part 11.8387584 magnetization Broyden mixing: rms(total) = 0.20355E+01 rms(broyden)= 0.20258E+01 rms(prec ) = 0.23384E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7415.33264648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54569483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1309.97303751 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.19701427 eV energy without entropy = -64.20861064 energy(sigma->0) = -64.20087972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2729536E+01 (-0.4475805E+01) number of electron 76.0000533 magnetization augmentation part 11.5121788 magnetization Broyden mixing: rms(total) = 0.17721E+01 rms(broyden)= 0.17636E+01 rms(prec ) = 0.24480E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5947 0.5947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7498.71828239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18585714 PAW double counting = 6466.83634684 -6480.83973350 entropy T*S EENTRO = 0.01159725 eigenvalues EBANDS = -1227.41327726 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.46747825 eV energy without entropy = -61.47907551 energy(sigma->0) = -61.47134401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.7979382E+00 (-0.6708985E+01) number of electron 76.0000479 magnetization augmentation part 11.0716491 magnetization Broyden mixing: rms(total) = 0.11162E+01 rms(broyden)= 0.11039E+01 rms(prec ) = 0.13106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8522 1.3860 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7514.91256434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29760858 PAW double counting = 6960.62519355 -6974.78796037 entropy T*S EENTRO = 0.02220493 eigenvalues EBANDS = -1211.38403611 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.66954010 eV energy without entropy = -60.69174503 energy(sigma->0) = -60.67694174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7185523E+00 (-0.1092866E+00) number of electron 76.0000480 magnetization augmentation part 11.0652120 magnetization Broyden mixing: rms(total) = 0.71771E+00 rms(broyden)= 0.71702E+00 rms(prec ) = 0.92684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 0.3748 0.9166 1.7834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7520.72979463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76214555 PAW double counting = 8083.21434233 -8096.32870417 entropy T*S EENTRO = 0.03192913 eigenvalues EBANDS = -1206.37091963 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.95098777 eV energy without entropy = -59.98291689 energy(sigma->0) = -59.96163081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6862768E+00 (-0.1933719E+00) number of electron 76.0000481 magnetization augmentation part 11.0896625 magnetization Broyden mixing: rms(total) = 0.43006E+00 rms(broyden)= 0.42982E+00 rms(prec ) = 0.58488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 1.9890 0.9775 0.3562 0.6652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7522.87439422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00453992 PAW double counting = 8700.65398693 -8713.07229305 entropy T*S EENTRO = 0.01159783 eigenvalues EBANDS = -1204.45816206 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.26471099 eV energy without entropy = -59.27630881 energy(sigma->0) = -59.26857693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1827227E+00 (-0.1022570E+00) number of electron 76.0000490 magnetization augmentation part 11.1503802 magnetization Broyden mixing: rms(total) = 0.13553E+00 rms(broyden)= 0.12933E+00 rms(prec ) = 0.15485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 2.0477 1.1970 0.3532 0.7734 0.6429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7523.60052008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03007761 PAW double counting = 8861.77250626 -8873.99021490 entropy T*S EENTRO = 0.01143942 eigenvalues EBANDS = -1203.77529023 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08198824 eV energy without entropy = -59.09342766 energy(sigma->0) = -59.08580138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.3770184E-01 (-0.6307436E-02) number of electron 76.0000487 magnetization augmentation part 11.1382594 magnetization Broyden mixing: rms(total) = 0.88733E-01 rms(broyden)= 0.88548E-01 rms(prec ) = 0.11769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2104 2.5282 1.8709 1.1587 0.3521 0.6764 0.6764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7523.65751038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01103051 PAW double counting = 8878.73194508 -8890.86775324 entropy T*S EENTRO = 0.02539894 eigenvalues EBANDS = -1203.83281467 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11969009 eV energy without entropy = -59.14508903 energy(sigma->0) = -59.12815640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.7501953E-01 (-0.8008485E-01) number of electron 76.0000504 magnetization augmentation part 11.2569333 magnetization Broyden mixing: rms(total) = 0.62211E+00 rms(broyden)= 0.61748E+00 rms(prec ) = 0.89331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 2.0766 2.0766 1.0478 0.9079 0.5669 0.3613 0.2916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7525.21039236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09359230 PAW double counting = 8881.46771694 -8893.55150524 entropy T*S EENTRO = -0.02722747 eigenvalues EBANDS = -1202.43690746 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19470962 eV energy without entropy = -59.16748215 energy(sigma->0) = -59.18563380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 967 total energy-change (2. order) : 0.1161596E+00 (-0.1814680E+00) number of electron 76.0000484 magnetization augmentation part 11.1093981 magnetization Broyden mixing: rms(total) = 0.24738E+00 rms(broyden)= 0.23451E+00 rms(prec ) = 0.33928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 2.3846 1.9454 1.0070 1.0070 0.8909 0.6016 0.3560 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7525.53574061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15266922 PAW double counting = 8879.27216990 -8891.37257933 entropy T*S EENTRO = 0.04736128 eigenvalues EBANDS = -1202.11244416 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07855004 eV energy without entropy = -59.12591132 energy(sigma->0) = -59.09433713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.4156428E-01 (-0.1649797E-01) number of electron 76.0000490 magnetization augmentation part 11.1544300 magnetization Broyden mixing: rms(total) = 0.34192E-01 rms(broyden)= 0.31585E-01 rms(prec ) = 0.46367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 2.4596 1.8622 1.0920 1.0920 0.9632 0.5959 0.5959 0.3556 0.2253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7525.78724933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12247383 PAW double counting = 8880.94649999 -8893.02683001 entropy T*S EENTRO = 0.01003197 eigenvalues EBANDS = -1201.85505443 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12011431 eV energy without entropy = -59.13014628 energy(sigma->0) = -59.12345830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5895152E-02 (-0.4480464E-03) number of electron 76.0000491 magnetization augmentation part 11.1604367 magnetization Broyden mixing: rms(total) = 0.72447E-01 rms(broyden)= 0.72116E-01 rms(prec ) = 0.10418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 2.4953 1.8543 1.2154 1.1001 0.9274 0.9274 0.8092 0.6110 0.3561 0.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7525.96902702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12766655 PAW double counting = 8882.51269097 -8894.58776321 entropy T*S EENTRO = 0.00472600 eigenvalues EBANDS = -1201.68431643 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12600946 eV energy without entropy = -59.13073546 energy(sigma->0) = -59.12758480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2330241E-02 (-0.3142625E-03) number of electron 76.0000490 magnetization augmentation part 11.1533284 magnetization Broyden mixing: rms(total) = 0.32914E-01 rms(broyden)= 0.32784E-01 rms(prec ) = 0.47568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 2.5133 2.4771 1.5219 1.1654 1.0351 1.0351 0.7140 0.7140 0.6282 0.3560 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7526.17303583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13328571 PAW double counting = 8881.05517630 -8893.12582711 entropy T*S EENTRO = 0.00929093 eigenvalues EBANDS = -1201.49258289 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12367922 eV energy without entropy = -59.13297016 energy(sigma->0) = -59.12677620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.2315380E-02 (-0.4106153E-03) number of electron 76.0000489 magnetization augmentation part 11.1456550 magnetization Broyden mixing: rms(total) = 0.14104E-01 rms(broyden)= 0.12980E-01 rms(prec ) = 0.18581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1720 2.7556 2.5723 1.5140 1.5140 0.9590 0.9590 0.9941 0.9166 0.6482 0.6482 0.3560 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7526.38036958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13562620 PAW double counting = 8878.57292672 -8890.63830406 entropy T*S EENTRO = 0.01502493 eigenvalues EBANDS = -1201.30091247 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12599460 eV energy without entropy = -59.14101953 energy(sigma->0) = -59.13100291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1587151E-02 (-0.9380958E-04) number of electron 76.0000489 magnetization augmentation part 11.1492668 magnetization Broyden mixing: rms(total) = 0.80940E-02 rms(broyden)= 0.80111E-02 rms(prec ) = 0.12004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1915 2.8937 2.5965 1.6073 1.6073 1.0313 1.0313 1.0145 1.0145 0.3560 0.7321 0.7321 0.6451 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7526.45440977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13451014 PAW double counting = 8877.99380746 -8890.05849378 entropy T*S EENTRO = 0.01224423 eigenvalues EBANDS = -1201.22525370 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12758175 eV energy without entropy = -59.13982598 energy(sigma->0) = -59.13166316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.3399268E-03 (-0.2164125E-04) number of electron 76.0000489 magnetization augmentation part 11.1475850 magnetization Broyden mixing: rms(total) = 0.18796E-02 rms(broyden)= 0.16771E-02 rms(prec ) = 0.25068E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 3.4295 2.6034 2.2770 1.5131 1.3516 1.0179 1.0179 0.9705 0.9705 0.3560 0.8186 0.6534 0.6534 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7526.52483065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13470090 PAW double counting = 8878.08786594 -8890.15399336 entropy T*S EENTRO = 0.01360381 eigenvalues EBANDS = -1201.15528199 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12792168 eV energy without entropy = -59.14152549 energy(sigma->0) = -59.13245628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.2123343E-03 (-0.1878183E-05) number of electron 76.0000489 magnetization augmentation part 11.1477359 magnetization Broyden mixing: rms(total) = 0.60341E-03 rms(broyden)= 0.60078E-03 rms(prec ) = 0.97555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 4.7188 2.6719 2.4704 1.7750 1.2988 1.2988 1.0412 1.0412 0.3560 0.9002 0.9002 0.8412 0.6547 0.6547 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7526.56677571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13487723 PAW double counting = 8878.41804635 -8890.48547104 entropy T*S EENTRO = 0.01348052 eigenvalues EBANDS = -1201.11230502 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12813402 eV energy without entropy = -59.14161454 energy(sigma->0) = -59.13262752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.9129251E-04 (-0.1425026E-05) number of electron 76.0000489 magnetization augmentation part 11.1480918 magnetization Broyden mixing: rms(total) = 0.16370E-02 rms(broyden)= 0.16243E-02 rms(prec ) = 0.23711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 5.7770 2.6097 2.6097 1.7209 1.7209 0.3560 0.9932 0.9932 1.0751 1.0751 1.0742 1.0742 0.8308 0.6566 0.6566 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7526.57343337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13420082 PAW double counting = 8878.40888915 -8890.47656588 entropy T*S EENTRO = 0.01320772 eigenvalues EBANDS = -1201.10453741 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12822531 eV energy without entropy = -59.14143303 energy(sigma->0) = -59.13262788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.4768165E-04 (-0.3255384E-06) number of electron 76.0000489 magnetization augmentation part 11.1480856 magnetization Broyden mixing: rms(total) = 0.16792E-02 rms(broyden)= 0.16785E-02 rms(prec ) = 0.24281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5750 6.7187 3.0246 2.5826 2.0708 2.0708 1.3364 1.3364 1.0201 1.0201 0.3560 0.9758 0.9758 0.9197 0.8278 0.6560 0.6560 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7526.57874009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13411971 PAW double counting = 8878.58992665 -8890.65751581 entropy T*S EENTRO = 0.01319740 eigenvalues EBANDS = -1201.09927451 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12827299 eV energy without entropy = -59.14147039 energy(sigma->0) = -59.13267212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.3277832E-04 (-0.1325548E-05) number of electron 76.0000489 magnetization augmentation part 11.1476715 magnetization Broyden mixing: rms(total) = 0.74944E-03 rms(broyden)= 0.70631E-03 rms(prec ) = 0.10199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5896 7.1072 3.1209 2.4790 2.4790 1.6880 1.6880 1.2248 1.2248 1.0021 1.0021 0.3560 1.0124 0.9256 0.9256 0.8379 0.6559 0.6559 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7526.58131061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13414995 PAW double counting = 8878.72253409 -8890.79003860 entropy T*S EENTRO = 0.01351179 eigenvalues EBANDS = -1201.09716605 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12830577 eV energy without entropy = -59.14181756 energy(sigma->0) = -59.13280970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.9925258E-05 (-0.2146383E-06) number of electron 76.0000489 magnetization augmentation part 11.1476715 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1912.73750987 -Hartree energ DENC = -7526.57928572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13400520 PAW double counting = 8878.59331394 -8890.66077881 entropy T*S EENTRO = 0.01339092 eigenvalues EBANDS = -1201.09897488 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12831569 eV energy without entropy = -59.14170661 energy(sigma->0) = -59.13277933 -------------------------------------------------------------------------------------------------------- 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 -96.1885 2 -95.8728 3 -76.2304 4 -86.0648 5 -86.0545 6 -86.1149 7 -85.1279 8 -85.5209 9 -87.1234 10 -85.5913 11 -87.2743 12 -86.0252 E-fermi : -7.0211 XC(G=0): -2.1747 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7157 2.00000 2 -31.2402 2.00000 3 -30.7431 2.00000 4 -30.0977 2.00000 5 -30.0504 2.00000 6 -30.0295 2.00000 7 -29.5577 2.00000 8 -29.1190 2.00000 9 -27.5642 2.00000 10 -21.1223 2.00000 11 -15.1780 2.00000 12 -14.5389 2.00000 13 -13.8356 2.00000 14 -13.2617 2.00000 15 -12.9443 2.00000 16 -12.4883 2.00000 17 -12.3247 2.00000 18 -12.2054 2.00000 19 -11.9932 2.00000 20 -11.7323 2.00000 21 -11.2733 2.00000 22 -11.1020 2.00000 23 -10.9724 2.00000 24 -10.9543 2.00000 25 -10.8159 2.00000 26 -10.5861 2.00000 27 -10.4402 2.00000 28 -10.3332 2.00000 29 -10.2655 2.00000 30 -9.9488 2.00000 31 -9.9095 2.00000 32 -9.8924 2.00000 33 -9.3857 2.00000 34 -9.1686 2.00000 35 -9.1296 2.00000 36 -8.7890 2.00000 37 -8.6323 2.00000 38 -7.1763 1.96718 39 -6.8628 0.02415 40 -2.1918 -0.00000 41 -0.7615 0.00000 42 0.7814 0.00000 43 0.9417 0.00000 44 1.2425 0.00000 45 1.4207 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- total drift: 0.020116 -0.013122 -0.017148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.1283156930 eV energy without entropy= -59.1417066101 energy(sigma->0) = -59.13277933 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.950 0.505 2.079 2 0.604 0.913 0.492 2.009 3 0.997 2.030 0.023 3.050 4 1.476 3.747 0.006 5.229 5 1.476 3.747 0.006 5.229 6 1.476 3.748 0.006 5.230 7 1.474 3.752 0.006 5.232 8 1.475 3.752 0.006 5.233 9 1.495 3.635 0.012 5.141 10 1.477 3.740 0.006 5.222 11 1.506 3.573 0.006 5.085 12 1.511 3.519 0.004 5.034 -------------------------------------------------- tot 15.59 37.10 1.08 53.77 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): 191.263 User time (sec): 189.715 System time (sec): 1.548 Elapsed time (sec): 191.580 Maximum memory used (kb): 910588. Average memory used (kb): N/A Minor page faults: 175786 Major page faults: 0 Voluntary context switches: 4928