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 04:26:12 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 0.303 0.744 0.539- 6 1.58 5 1.58 4 1.58 3 1.76 2 0.310 0.418 0.528- 8 1.59 10 1.60 7 1.61 3 1.79 11 2.02 3 0.376 0.584 0.529- 9 1.41 1 1.76 2 1.79 4 0.320 0.820 0.401- 1 1.58 5 0.380 0.824 0.651- 1 1.58 6 0.150 0.734 0.573- 1 1.58 7 0.177 0.471 0.600- 2 1.61 8 0.368 0.311 0.630- 2 1.59 9 0.514 0.608 0.509- 3 1.41 10 0.245 0.352 0.397- 2 1.60 11 0.472 0.380 0.414- 12 1.58 2 2.02 12 0.608 0.327 0.477- 11 1.58 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) 0.303424890 0.744049080 0.538700970 0.310057850 0.417672540 0.527872240 0.376304810 0.583676030 0.528658500 0.320370840 0.819860200 0.401053290 0.380154620 0.824465220 0.650765120 0.149957850 0.734230710 0.573361850 0.176979070 0.470979290 0.600442800 0.368435550 0.311245100 0.630350200 0.513843350 0.607684760 0.508807710 0.245006310 0.352034130 0.397027800 0.472323860 0.379766840 0.413691760 0.607544770 0.327087870 0.476538490 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) 0.30342489 0.74404908 0.53870097 0.31005785 0.41767254 0.52787224 0.37630481 0.58367603 0.52865850 0.32037084 0.81986020 0.40105329 0.38015462 0.82446522 0.65076512 0.14995785 0.73423071 0.57336185 0.17697907 0.47097929 0.60044280 0.36843555 0.31124510 0.63035020 0.51384335 0.60768476 0.50880771 0.24500631 0.35203413 0.39702780 0.47232386 0.37976684 0.41369176 0.60754477 0.32708787 0.47653849 position of ions in cartesian coordinates (Angst): 3.03424890 7.44049080 5.38700970 3.10057850 4.17672540 5.27872240 3.76304810 5.83676030 5.28658500 3.20370840 8.19860200 4.01053290 3.80154620 8.24465220 6.50765120 1.49957850 7.34230710 5.73361850 1.76979070 4.70979290 6.00442800 3.68435550 3.11245100 6.30350200 5.13843350 6.07684760 5.08807710 2.45006310 3.52034130 3.97027800 4.72323860 3.79766840 4.13691760 6.07544770 3.27087870 4.76538490 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2268 Maximum index for augmentation-charges 4060 (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) : 0.7943335E+03 (-0.2592186E+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 = 1918.52946832 -Hartree energ DENC = -7420.70153853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59218163 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00842364 eigenvalues EBANDS = -451.90893230 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.33347140 eV energy without entropy = 794.32504776 energy(sigma->0) = 794.33066352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6908345E+03 (-0.6720089E+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 = 1918.52946832 -Hartree energ DENC = -7420.70153853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59218163 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1142.73645461 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.49897493 eV energy without entropy = 103.49752545 energy(sigma->0) = 103.49849177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1629108E+03 (-0.1624452E+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 = 1918.52946832 -Hartree energ DENC = -7420.70153853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59218163 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00799884 eigenvalues EBANDS = -1305.65376955 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41179065 eV energy without entropy = -59.41978948 energy(sigma->0) = -59.41445693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.4839194E+01 (-0.4812013E+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 = 1918.52946832 -Hartree energ DENC = -7420.70153853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59218163 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161289 eigenvalues EBANDS = -1310.49657746 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.25098450 eV energy without entropy = -64.26259740 energy(sigma->0) = -64.25485547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.7195299E-01 (-0.7181925E-01) number of electron 76.0000359 magnetization augmentation part 11.8430552 magnetization Broyden mixing: rms(total) = 0.20407E+01 rms(broyden)= 0.20310E+01 rms(prec ) = 0.23428E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7420.70153853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59218163 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1310.56851391 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.32293749 eV energy without entropy = -64.33453385 energy(sigma->0) = -64.32680294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.3429042E+01 (-0.3766930E+01) number of electron 76.0000296 magnetization augmentation part 11.5107972 magnetization Broyden mixing: rms(total) = 0.17681E+01 rms(broyden)= 0.17596E+01 rms(prec ) = 0.24422E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5981 0.5981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7504.19673890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24894327 PAW double counting = 6473.81897637 -6487.83095594 entropy T*S EENTRO = 0.01159760 eigenvalues EBANDS = -1227.20768994 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.89389544 eV energy without entropy = -60.90549304 energy(sigma->0) = -60.89776131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.1102342E+00 (-0.7404080E+01) number of electron 76.0000331 magnetization augmentation part 11.0782266 magnetization Broyden mixing: rms(total) = 0.11117E+01 rms(broyden)= 0.10995E+01 rms(prec ) = 0.13037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8555 1.3915 0.3195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7520.58735211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36338206 PAW double counting = 6971.97240139 -6986.14243226 entropy T*S EENTRO = 0.02133921 eigenvalues EBANDS = -1211.67297168 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.78366129 eV energy without entropy = -60.80500050 energy(sigma->0) = -60.79077436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7129273E+00 (-0.1050627E+00) number of electron 76.0000332 magnetization augmentation part 11.0678523 magnetization Broyden mixing: rms(total) = 0.71256E+00 rms(broyden)= 0.71187E+00 rms(prec ) = 0.91801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0422 0.3752 0.9359 1.8157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7526.52607718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84285104 PAW double counting = 8101.71343378 -8114.84627137 entropy T*S EENTRO = 0.02243063 eigenvalues EBANDS = -1206.53907301 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.07073400 eV energy without entropy = -60.09316463 energy(sigma->0) = -60.07821087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.7075242E+00 (-0.1354987E+00) number of electron 76.0000331 magnetization augmentation part 11.0920044 magnetization Broyden mixing: rms(total) = 0.42265E+00 rms(broyden)= 0.42242E+00 rms(prec ) = 0.57795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0114 2.0180 0.9816 0.3577 0.6882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7528.46865880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07794278 PAW double counting = 8749.51712145 -8761.91499646 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1204.84818720 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36320979 eV energy without entropy = -59.37480613 energy(sigma->0) = -59.36707524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2167228E+00 (-0.5173958E-01) number of electron 76.0000329 magnetization augmentation part 11.1065324 magnetization Broyden mixing: rms(total) = 0.23367E+00 rms(broyden)= 0.23328E+00 rms(prec ) = 0.32872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 2.0743 0.9702 0.9702 0.3652 0.5520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7529.05590144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09887630 PAW double counting = 8898.83496142 -8911.04615217 entropy T*S EENTRO = 0.01864991 eigenvalues EBANDS = -1204.25889311 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14648700 eV energy without entropy = -59.16513691 energy(sigma->0) = -59.15270363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.3482021E-01 (-0.3592602E-01) number of electron 76.0000323 magnetization augmentation part 11.1602863 magnetization Broyden mixing: rms(total) = 0.12152E+00 rms(broyden)= 0.11767E+00 rms(prec ) = 0.14588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0542 1.9193 1.3133 1.0866 1.0866 0.3685 0.5510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7528.85574730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07200838 PAW double counting = 8905.09231025 -8917.23852367 entropy T*S EENTRO = 0.01981216 eigenvalues EBANDS = -1204.46349872 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11166679 eV energy without entropy = -59.13147895 energy(sigma->0) = -59.11827084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.9613192E-01 (-0.8951838E-01) number of electron 76.0000330 magnetization augmentation part 11.1084417 magnetization Broyden mixing: rms(total) = 0.24837E+00 rms(broyden)= 0.24712E+00 rms(prec ) = 0.35801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1095 2.1275 2.1275 1.0811 0.8827 0.3723 0.6057 0.5695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7530.30307576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13900384 PAW double counting = 8900.52063241 -8912.66889411 entropy T*S EENTRO = 0.01342625 eigenvalues EBANDS = -1203.17086344 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.20779871 eV energy without entropy = -59.22122495 energy(sigma->0) = -59.21227412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 865 total energy-change (2. order) : 0.8294965E-01 (-0.1747870E-01) number of electron 76.0000328 magnetization augmentation part 11.1265882 magnetization Broyden mixing: rms(total) = 0.13453E+00 rms(broyden)= 0.13441E+00 rms(prec ) = 0.19409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 2.5105 1.9556 1.1221 0.8125 0.8125 0.3708 0.5618 0.5618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7531.03422817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17759571 PAW double counting = 8903.95134711 -8916.05708310 entropy T*S EENTRO = 0.04223928 eigenvalues EBANDS = -1202.46669199 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12484906 eV energy without entropy = -59.16708834 energy(sigma->0) = -59.13892882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1151244E-01 (-0.2379404E-01) number of electron 76.0000320 magnetization augmentation part 11.1858026 magnetization Broyden mixing: rms(total) = 0.21575E+00 rms(broyden)= 0.21230E+00 rms(prec ) = 0.30666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 2.3939 1.9459 1.0326 1.0326 0.9249 0.5895 0.4632 0.3864 0.3144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7531.19291022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17700676 PAW double counting = 8906.72064288 -8918.80972224 entropy T*S EENTRO = -0.00027551 eigenvalues EBANDS = -1202.29307527 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13636150 eV energy without entropy = -59.13608599 energy(sigma->0) = -59.13626966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.1192315E-01 (-0.8473147E-02) number of electron 76.0000325 magnetization augmentation part 11.1509692 magnetization Broyden mixing: rms(total) = 0.20499E-01 rms(broyden)= 0.14358E-01 rms(prec ) = 0.19901E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0413 2.5171 1.8339 1.4277 0.9718 0.9718 0.8544 0.6401 0.4224 0.4224 0.3518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7531.28911349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18176789 PAW double counting = 8908.19750730 -8920.28423447 entropy T*S EENTRO = 0.02322255 eigenvalues EBANDS = -1202.21556024 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12443835 eV energy without entropy = -59.14766091 energy(sigma->0) = -59.13217920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) :-0.1003069E-01 (-0.3537027E-03) number of electron 76.0000326 magnetization augmentation part 11.1444359 magnetization Broyden mixing: rms(total) = 0.23252E-01 rms(broyden)= 0.22341E-01 rms(prec ) = 0.33137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0909 2.5463 2.1104 1.4715 1.4715 0.8861 0.8861 0.8384 0.5973 0.3528 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7531.59613541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18753331 PAW double counting = 8909.34315706 -8921.42729073 entropy T*S EENTRO = 0.02731439 eigenvalues EBANDS = -1201.93101976 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13446904 eV energy without entropy = -59.16178343 energy(sigma->0) = -59.14357384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1814858E-02 (-0.3239518E-04) number of electron 76.0000325 magnetization augmentation part 11.1460250 magnetization Broyden mixing: rms(total) = 0.14219E-01 rms(broyden)= 0.14215E-01 rms(prec ) = 0.20824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 2.6920 2.5523 1.6748 0.8622 0.8622 1.1188 1.1188 0.9774 0.6023 0.4226 0.4226 0.3513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7531.77565663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18792286 PAW double counting = 8907.56334367 -8919.64225156 entropy T*S EENTRO = 0.02589955 eigenvalues EBANDS = -1201.75751389 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13628390 eV energy without entropy = -59.16218346 energy(sigma->0) = -59.14491709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.6280241E-03 (-0.6419494E-04) number of electron 76.0000325 magnetization augmentation part 11.1487551 magnetization Broyden mixing: rms(total) = 0.22946E-02 rms(broyden)= 0.16090E-02 rms(prec ) = 0.29953E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 3.0299 2.5754 1.6802 1.4666 1.4666 0.8936 0.8936 0.9888 0.8793 0.6024 0.3515 0.4221 0.4221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7531.95321091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18902543 PAW double counting = 8905.97571073 -8918.05263522 entropy T*S EENTRO = 0.02376087 eigenvalues EBANDS = -1201.58153493 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13691192 eV energy without entropy = -59.16067279 energy(sigma->0) = -59.14483221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.5342119E-03 (-0.1028158E-04) number of electron 76.0000325 magnetization augmentation part 11.1496131 magnetization Broyden mixing: rms(total) = 0.68477E-02 rms(broyden)= 0.67881E-02 rms(prec ) = 0.99556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 3.5773 2.6265 1.8605 1.8605 1.2454 1.2454 0.9140 0.9140 0.9182 0.9182 0.6022 0.3515 0.4220 0.4220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7532.05894305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18973531 PAW double counting = 8905.93107733 -8918.00879980 entropy T*S EENTRO = 0.02307420 eigenvalues EBANDS = -1201.47556223 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13744614 eV energy without entropy = -59.16052034 energy(sigma->0) = -59.14513754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1926607E-03 (-0.1413992E-04) number of electron 76.0000325 magnetization augmentation part 11.1483564 magnetization Broyden mixing: rms(total) = 0.10484E-02 rms(broyden)= 0.82742E-03 rms(prec ) = 0.12764E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 4.5498 2.4697 2.4697 1.5546 1.5546 1.1352 1.1352 0.9066 0.9066 0.9863 0.8447 0.6029 0.3515 0.4220 0.4220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7532.12640191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18971739 PAW double counting = 8906.16813069 -8918.24627411 entropy T*S EENTRO = 0.02406177 eigenvalues EBANDS = -1201.40884473 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13763880 eV energy without entropy = -59.16170057 energy(sigma->0) = -59.14565939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.1016149E-03 (-0.1596521E-05) number of electron 76.0000325 magnetization augmentation part 11.1486904 magnetization Broyden mixing: rms(total) = 0.13731E-02 rms(broyden)= 0.13691E-02 rms(prec ) = 0.20535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 5.2498 2.6598 2.6598 1.7330 1.7330 1.2197 1.2197 0.9064 0.9064 1.0722 0.8826 0.8826 0.6027 0.4220 0.4220 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7532.15751403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18996615 PAW double counting = 8906.50335938 -8918.58182063 entropy T*S EENTRO = 0.02378500 eigenvalues EBANDS = -1201.37748838 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13774041 eV energy without entropy = -59.16152541 energy(sigma->0) = -59.14566874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.5945695E-04 (-0.6184200E-06) number of electron 76.0000325 magnetization augmentation part 11.1485285 magnetization Broyden mixing: rms(total) = 0.64333E-03 rms(broyden)= 0.63950E-03 rms(prec ) = 0.92539E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 6.0512 2.9806 2.5601 1.7644 1.7644 1.3883 0.9100 0.9100 1.0733 1.0733 1.1056 0.9152 0.9152 0.6027 0.4220 0.4220 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7532.17121698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18999057 PAW double counting = 8906.82836598 -8918.90690124 entropy T*S EENTRO = 0.02391551 eigenvalues EBANDS = -1201.36392581 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13779987 eV energy without entropy = -59.16171538 energy(sigma->0) = -59.14577171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.2202229E-04 (-0.1493117E-06) number of electron 76.0000325 magnetization augmentation part 11.1485622 magnetization Broyden mixing: rms(total) = 0.79368E-03 rms(broyden)= 0.79364E-03 rms(prec ) = 0.11447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 6.5310 3.0730 2.4959 2.2457 1.5734 1.5734 1.2671 1.2671 1.1693 0.9074 0.9074 0.9360 0.9360 0.8478 0.6027 0.4220 0.4220 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7532.17327056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18979380 PAW double counting = 8906.73805967 -8918.81649520 entropy T*S EENTRO = 0.02388746 eigenvalues EBANDS = -1201.36176916 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13782189 eV energy without entropy = -59.16170935 energy(sigma->0) = -59.14578438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.1651923E-04 (-0.1328516E-06) number of electron 76.0000325 magnetization augmentation part 11.1485469 magnetization Broyden mixing: rms(total) = 0.59676E-03 rms(broyden)= 0.59644E-03 rms(prec ) = 0.86468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5964 7.2004 3.6352 2.5250 2.5250 1.6794 1.6794 1.1760 1.1760 1.2090 1.2090 0.9060 0.9060 0.9133 0.9133 0.8808 0.6027 0.4220 0.4220 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7532.17337073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18960933 PAW double counting = 8906.56823504 -8918.64655192 entropy T*S EENTRO = 0.02390235 eigenvalues EBANDS = -1201.36163459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13783841 eV energy without entropy = -59.16174076 energy(sigma->0) = -59.14580586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.7029419E-05 (-0.3803488E-06) number of electron 76.0000325 magnetization augmentation part 11.1485469 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1918.52946832 -Hartree energ DENC = -7532.17568352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18970202 PAW double counting = 8906.59352436 -8918.67187524 entropy T*S EENTRO = 0.02407126 eigenvalues EBANDS = -1201.35955641 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13784544 eV energy without entropy = -59.16191670 energy(sigma->0) = -59.14586919 -------------------------------------------------------------------------------------------------------- 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 -96.0943 2 -95.8752 3 -76.1377 4 -85.9903 5 -86.0061 6 -86.0200 7 -85.1800 8 -85.4970 9 -87.0344 10 -85.6131 11 -87.4097 12 -86.2585 E-fermi : -6.9746 XC(G=0): -2.1741 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6990 2.00000 2 -31.4247 2.00000 3 -30.6765 2.00000 4 -30.1132 2.00000 5 -29.9979 2.00000 6 -29.9653 2.00000 7 -29.5412 2.00000 8 -29.1793 2.00000 9 -27.6272 2.00000 10 -21.1021 2.00000 11 -15.1779 2.00000 12 -14.4917 2.00000 13 -13.9728 2.00000 14 -13.2610 2.00000 15 -12.9225 2.00000 16 -12.4323 2.00000 17 -12.2651 2.00000 18 -12.2530 2.00000 19 -11.9778 2.00000 20 -11.6983 2.00000 21 -11.3247 2.00000 22 -11.1604 2.00000 23 -10.9192 2.00000 24 -10.8851 2.00000 25 -10.8234 2.00000 26 -10.5931 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-------------------------------------------------------------------------------------------------------- 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 19.893 27.763 0.000 -0.000 0.001 0.001 0.000 0.001 27.763 38.753 0.001 -0.000 0.001 0.001 0.000 0.001 0.000 0.001 4.384 -0.000 0.001 8.181 -0.000 0.002 -0.000 -0.000 -0.000 4.386 -0.000 -0.000 8.185 -0.000 0.001 0.001 0.001 -0.000 4.387 0.002 -0.000 8.187 0.001 0.001 8.181 -0.000 0.002 15.276 -0.001 0.004 0.000 0.000 -0.000 8.185 -0.000 -0.001 15.283 -0.000 0.001 0.001 0.002 -0.000 8.187 0.004 -0.000 15.287 total augmentation occupancy for first ion, spin component: 1 13.057 -7.051 1.224 0.111 -0.483 -0.549 -0.048 0.220 -7.051 4.017 -0.847 -0.076 0.335 0.366 0.032 -0.147 1.224 -0.847 5.350 -0.102 0.424 -1.710 0.046 -0.201 0.111 -0.076 -0.102 6.364 0.077 0.046 -2.182 -0.031 -0.483 0.335 0.424 0.077 6.321 -0.202 -0.031 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------------------------------------------------------------------------------------- Total -9.7164227 -11.9050529 -10.8529730 0.0022664 -0.0916776 -0.2947508 in kB -15.5674322 -19.0740059 -17.3883873 0.0036311 -0.1468837 -0.4722431 external PRESSURE = -17.3432751 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 ----------------------------------------------------------------------------------------------- 0.238E+02 -.542E+02 -.548E+01 -.243E+02 0.548E+02 0.555E+01 0.304E+00 -.564E+00 -.702E-01 -.246E-02 0.498E-02 -.753E-04 0.296E+02 0.292E+02 -.111E+02 -.349E+02 -.293E+02 0.147E+02 0.513E+01 -.534E-01 -.327E+01 0.170E-02 -.729E-02 -.307E-02 0.565E+02 -.320E+02 -.328E+02 -.710E+02 0.269E+02 0.385E+02 0.145E+02 0.498E+01 -.570E+01 0.144E-03 -.491E-02 -.257E-02 0.625E+01 -.233E+03 0.346E+03 -.101E+01 0.258E+03 -.390E+03 -.516E+01 -.246E+02 0.438E+02 -.953E-03 0.614E-02 -.336E-02 -.142E+03 -.245E+03 -.308E+03 0.167E+03 0.271E+03 0.345E+03 -.246E+02 -.261E+02 -.361E+02 0.348E-03 0.670E-02 0.267E-02 0.392E+03 -.131E+03 -.926E+02 -.442E+03 0.127E+03 0.104E+03 0.501E+02 0.336E+01 -.115E+02 -.520E-02 0.284E-02 0.540E-03 0.382E+03 0.424E+02 -.223E+03 -.421E+03 -.286E+02 0.244E+03 0.392E+02 -.138E+02 -.213E+02 -.536E-02 -.543E-02 0.444E-03 -.470E+02 0.290E+03 -.349E+03 0.647E+02 -.323E+03 0.381E+03 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.954 0.509 2.089 2 0.606 0.914 0.491 2.011 3 0.994 2.039 0.023 3.056 4 1.475 3.749 0.006 5.230 5 1.476 3.749 0.006 5.230 6 1.476 3.748 0.006 5.230 7 1.474 3.754 0.006 5.234 8 1.475 3.750 0.006 5.231 9 1.494 3.637 0.012 5.143 10 1.477 3.741 0.006 5.223 11 1.506 3.568 0.006 5.081 12 1.512 3.518 0.005 5.035 -------------------------------------------------- tot 15.59 37.12 1.08 53.79 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 192.748 User time (sec): 191.796 System time (sec): 0.952 Elapsed time (sec): 192.891 Maximum memory used (kb): 917588. Average memory used (kb): N/A Minor page faults: 157879 Major page faults: 0 Voluntary context switches: 4502