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 03:51:26 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 0.299 0.756 0.541- 6 1.57 5 1.58 4 1.58 3 1.84 2 0.318 0.398 0.510- 8 1.60 10 1.61 11 1.64 7 1.64 3 2.07 3 0.383 0.593 0.530- 9 1.37 1 1.84 2 2.07 4 0.319 0.822 0.399- 1 1.58 5 0.379 0.833 0.653- 1 1.58 6 0.146 0.741 0.577- 1 1.57 7 0.199 0.478 0.590- 2 1.64 8 0.366 0.298 0.625- 2 1.60 9 0.515 0.623 0.511- 3 1.37 10 0.222 0.329 0.401- 2 1.61 11 0.449 0.402 0.412- 2 1.64 12 0.629 0.300 0.497- 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) 0.298691820 0.756013990 0.541076580 0.318037090 0.397661810 0.510263390 0.383313050 0.593250590 0.530428040 0.318862330 0.822390930 0.399131440 0.378651550 0.832996290 0.653265730 0.146433530 0.741376350 0.576718240 0.198728990 0.477614240 0.590412360 0.365863040 0.297694480 0.625177410 0.515340740 0.623264460 0.510579940 0.222142980 0.329027270 0.401220310 0.449393440 0.401692260 0.412087240 0.628945180 0.299769140 0.496910050 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) 0.29869182 0.75601399 0.54107658 0.31803709 0.39766181 0.51026339 0.38331305 0.59325059 0.53042804 0.31886233 0.82239093 0.39913144 0.37865155 0.83299629 0.65326573 0.14643353 0.74137635 0.57671824 0.19872899 0.47761424 0.59041236 0.36586304 0.29769448 0.62517741 0.51534074 0.62326446 0.51057994 0.22214298 0.32902727 0.40122031 0.44939344 0.40169226 0.41208724 0.62894518 0.29976914 0.49691005 position of ions in cartesian coordinates (Angst): 2.98691820 7.56013990 5.41076580 3.18037090 3.97661810 5.10263390 3.83313050 5.93250590 5.30428040 3.18862330 8.22390930 3.99131440 3.78651550 8.32996290 6.53265730 1.46433530 7.41376350 5.76718240 1.98728990 4.77614240 5.90412360 3.65863040 2.97694480 6.25177410 5.15340740 6.23264460 5.10579940 2.22142980 3.29027270 4.01220310 4.49393440 4.01692260 4.12087240 6.28945180 2.99769140 4.96910050 -------------------------------------------------------------------------------------------------------- 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 2279 Maximum index for augmentation-charges 4048 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.7943601E+03 (-0.2589054E+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 = 1716.44634763 -Hartree energ DENC = -7219.04506007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05462069 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00408533 eigenvalues EBANDS = -450.90560729 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.36008428 eV energy without entropy = 794.36416961 energy(sigma->0) = 794.36144606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6921896E+03 (-0.6731468E+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 = 1716.44634763 -Hartree energ DENC = -7219.04506007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05462069 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00829466 eigenvalues EBANDS = -1143.09096945 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.17051279 eV energy without entropy = 102.17880745 energy(sigma->0) = 102.17327767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 810 total energy-change (2. order) :-0.1632892E+03 (-0.1625936E+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 = 1716.44634763 -Hartree energ DENC = -7219.04506007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05462069 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145051 eigenvalues EBANDS = -1306.38993859 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.11871118 eV energy without entropy = -61.12016169 energy(sigma->0) = -61.11919468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.4780105E+01 (-0.4766080E+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 = 1716.44634763 -Hartree energ DENC = -7219.04506007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05462069 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161314 eigenvalues EBANDS = -1311.18020579 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.89881575 eV energy without entropy = -65.91042889 energy(sigma->0) = -65.90268680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7776050E-01 (-0.7764664E-01) number of electron 76.0000328 magnetization augmentation part 12.0970867 magnetization Broyden mixing: rms(total) = 0.20601E+01 rms(broyden)= 0.20560E+01 rms(prec ) = 0.26087E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7219.04506007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05462069 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1311.25794943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.97657626 eV energy without entropy = -65.98817253 energy(sigma->0) = -65.98044168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) : 0.6765524E+00 (-0.1215119E+02) number of electron 76.0000302 magnetization augmentation part 10.9935293 magnetization Broyden mixing: rms(total) = 0.21239E+01 rms(broyden)= 0.21155E+01 rms(prec ) = 0.27356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4879 0.4879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7317.59984386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00891712 PAW double counting = 6492.93089256 -6507.90900247 entropy T*S EENTRO = -0.00775192 eigenvalues EBANDS = -1215.90208672 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.30002388 eV energy without entropy = -65.29227196 energy(sigma->0) = -65.29743991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) : 0.5845159E+01 (-0.2150072E+01) number of electron 76.0000305 magnetization augmentation part 11.2775947 magnetization Broyden mixing: rms(total) = 0.10197E+01 rms(broyden)= 0.10093E+01 rms(prec ) = 0.13827E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8102 1.2651 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7316.14002763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71407466 PAW double counting = 6951.82024176 -6965.79670094 entropy T*S EENTRO = 0.02436753 eigenvalues EBANDS = -1212.25567154 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45486473 eV energy without entropy = -59.47923226 energy(sigma->0) = -59.46298724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.1085210E+01 (-0.2854547E+01) number of electron 76.0000320 magnetization augmentation part 11.0429515 magnetization Broyden mixing: rms(total) = 0.13713E+01 rms(broyden)= 0.13650E+01 rms(prec ) = 0.19366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6672 1.2555 0.5148 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7322.52125471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30849816 PAW double counting = 7888.18029756 -7901.36184978 entropy T*S EENTRO = -0.13044350 eigenvalues EBANDS = -1208.19417400 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.54007487 eV energy without entropy = -60.40963137 energy(sigma->0) = -60.49659370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1608795E+01 (-0.3243560E+00) number of electron 76.0000299 magnetization augmentation part 11.0864930 magnetization Broyden mixing: rms(total) = 0.81416E+00 rms(broyden)= 0.79878E+00 rms(prec ) = 0.98917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8165 1.5641 1.1546 0.3199 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7324.30432974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34532824 PAW double counting = 8046.82504206 -8059.77675312 entropy T*S EENTRO = 0.03711488 eigenvalues EBANDS = -1205.23653382 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93128008 eV energy without entropy = -58.96839496 energy(sigma->0) = -58.94365171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1216805E+01 (-0.2027196E+01) number of electron 76.0000310 magnetization augmentation part 11.3201940 magnetization Broyden mixing: rms(total) = 0.95178E+00 rms(broyden)= 0.94342E+00 rms(prec ) = 0.14282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7918 1.9953 0.8859 0.5780 0.2500 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7325.88620049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35614898 PAW double counting = 8480.29644768 -8492.68501400 entropy T*S EENTRO = 0.01257604 eigenvalues EBANDS = -1205.42089435 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.14808473 eV energy without entropy = -60.16066077 energy(sigma->0) = -60.15227674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.8101820E+00 (-0.4651278E-01) number of electron 76.0000307 magnetization augmentation part 11.2737784 magnetization Broyden mixing: rms(total) = 0.81223E+00 rms(broyden)= 0.81209E+00 rms(prec ) = 0.12533E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 2.1591 1.0715 0.7376 0.7376 0.2610 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7329.55966245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61983672 PAW double counting = 8737.08509181 -8749.37034102 entropy T*S EENTRO = 0.03976146 eigenvalues EBANDS = -1201.33144063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.33790269 eV energy without entropy = -59.37766415 energy(sigma->0) = -59.35115651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.6694617E-01 (-0.9443929E+00) number of electron 76.0000309 magnetization augmentation part 11.0419975 magnetization Broyden mixing: rms(total) = 0.96284E+00 rms(broyden)= 0.95495E+00 rms(prec ) = 0.14362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 2.1670 1.2391 0.8233 0.4894 0.4894 0.2441 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7330.47311366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78835976 PAW double counting = 8844.95545242 -8857.13234176 entropy T*S EENTRO = -0.10590152 eigenvalues EBANDS = -1200.48226317 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.27095651 eV energy without entropy = -59.16505499 energy(sigma->0) = -59.23565601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.3634763E+00 (-0.2455033E+00) number of electron 76.0000302 magnetization augmentation part 11.1919759 magnetization Broyden mixing: rms(total) = 0.38949E+00 rms(broyden)= 0.38397E+00 rms(prec ) = 0.58580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 2.3857 1.2875 1.0701 0.5899 0.5899 0.2375 0.3098 0.3098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.58769288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79137273 PAW double counting = 8842.12720321 -8854.27362528 entropy T*S EENTRO = 0.03273635 eigenvalues EBANDS = -1199.17632573 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90748019 eV energy without entropy = -58.94021654 energy(sigma->0) = -58.91839231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1021 total energy-change (2. order) :-0.7863977E-02 (-0.5873857E-02) number of electron 76.0000305 magnetization augmentation part 11.1697879 magnetization Broyden mixing: rms(total) = 0.17535E+00 rms(broyden)= 0.17506E+00 rms(prec ) = 0.26765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 2.3705 1.6197 1.0259 0.6618 0.6618 0.2391 0.4174 0.3380 0.3380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7332.00634388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80065841 PAW double counting = 8867.86644054 -8879.97381427 entropy T*S EENTRO = -0.01562632 eigenvalues EBANDS = -1198.76551007 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91534417 eV energy without entropy = -58.89971785 energy(sigma->0) = -58.91013540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1101746E+00 (-0.4850506E-01) number of electron 76.0000304 magnetization augmentation part 11.2464286 magnetization Broyden mixing: rms(total) = 0.68231E+00 rms(broyden)= 0.68104E+00 rms(prec ) = 0.10544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 2.2233 2.0310 0.9182 0.5733 0.5733 0.6410 0.6410 0.2370 0.3050 0.3050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.81472953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76553615 PAW double counting = 8837.45979871 -8849.55155186 entropy T*S EENTRO = 0.06702430 eigenvalues EBANDS = -1199.13044799 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.02551881 eV energy without entropy = -59.09254312 energy(sigma->0) = -59.04786025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) : 0.1062265E+00 (-0.6863544E-02) number of electron 76.0000305 magnetization augmentation part 11.2166895 magnetization Broyden mixing: rms(total) = 0.45844E+00 rms(broyden)= 0.45837E+00 rms(prec ) = 0.70859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8743 2.2780 2.2780 1.0061 0.8193 0.8193 0.5716 0.5716 0.2377 0.4054 0.3150 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.53494385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78170347 PAW double counting = 8821.34205884 -8833.42281793 entropy T*S EENTRO = 0.01900095 eigenvalues EBANDS = -1199.28314525 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91929234 eV energy without entropy = -58.93829330 energy(sigma->0) = -58.92562599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2444503E-01 (-0.1126320E-01) number of electron 76.0000308 magnetization augmentation part 11.1693474 magnetization Broyden mixing: rms(total) = 0.10299E+00 rms(broyden)= 0.99277E-01 rms(prec ) = 0.13729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9067 2.4711 2.1640 1.0207 1.0207 1.0148 0.5646 0.5646 0.6175 0.5776 0.2376 0.3134 0.3134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.34816400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77698231 PAW double counting = 8812.67239309 -8824.73516064 entropy T*S EENTRO = -0.04770364 eigenvalues EBANDS = -1199.39204584 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89484732 eV energy without entropy = -58.84714367 energy(sigma->0) = -58.87894610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.2586394E-01 (-0.7365612E-03) number of electron 76.0000307 magnetization augmentation part 11.1617537 magnetization Broyden mixing: rms(total) = 0.43937E-01 rms(broyden)= 0.42606E-01 rms(prec ) = 0.58389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 2.6245 1.7576 1.7576 1.0012 1.0012 1.0000 0.5777 0.5777 0.2376 0.3136 0.3136 0.4689 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.40450936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76394414 PAW double counting = 8815.00337532 -8827.06620550 entropy T*S EENTRO = -0.04935815 eigenvalues EBANDS = -1199.34680911 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92071126 eV energy without entropy = -58.87135310 energy(sigma->0) = -58.90425854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.8287433E-02 (-0.1609472E-03) number of electron 76.0000307 magnetization augmentation part 11.1596451 magnetization Broyden mixing: rms(total) = 0.20283E-01 rms(broyden)= 0.19747E-01 rms(prec ) = 0.30398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 2.7163 1.9717 1.9717 1.0109 1.0109 1.0127 0.5762 0.5762 0.2376 0.3136 0.3136 0.5674 0.4894 0.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.40113694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75830312 PAW double counting = 8818.87471868 -8830.94081884 entropy T*S EENTRO = -0.04972692 eigenvalues EBANDS = -1199.34918920 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92899869 eV energy without entropy = -58.87927177 energy(sigma->0) = -58.91242305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.4181079E-02 (-0.1789437E-03) number of electron 76.0000307 magnetization augmentation part 11.1613194 magnetization Broyden mixing: rms(total) = 0.23449E-01 rms(broyden)= 0.23411E-01 rms(prec ) = 0.33973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 3.6257 2.4377 2.1971 1.0481 1.0481 0.9864 0.5759 0.5759 0.7523 0.7523 0.2376 0.3136 0.3136 0.4990 0.4328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.25341136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74790685 PAW double counting = 8816.38362484 -8828.45380475 entropy T*S EENTRO = -0.05212929 eigenvalues EBANDS = -1199.48421749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93317977 eV energy without entropy = -58.88105048 energy(sigma->0) = -58.91580334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.2232556E-02 (-0.1046399E-02) number of electron 76.0000307 magnetization augmentation part 11.1484335 magnetization Broyden mixing: rms(total) = 0.78686E-01 rms(broyden)= 0.78357E-01 rms(prec ) = 0.12103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0194 3.7000 2.4916 2.2544 1.0051 1.0051 1.0306 0.8333 0.5751 0.5751 0.5748 0.5748 0.2376 0.3136 0.3136 0.4131 0.4131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.18307343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74538437 PAW double counting = 8817.66141319 -8829.73575873 entropy T*S EENTRO = -0.06132782 eigenvalues EBANDS = -1199.54090132 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93541233 eV energy without entropy = -58.87408451 energy(sigma->0) = -58.91496972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.1399951E-02 (-0.2550804E-03) number of electron 76.0000307 magnetization augmentation part 11.1546659 magnetization Broyden mixing: rms(total) = 0.25404E-01 rms(broyden)= 0.25284E-01 rms(prec ) = 0.37634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0519 3.7322 2.6627 2.2515 1.5248 0.9242 0.9242 0.9744 0.7664 0.7664 0.5731 0.5731 0.2376 0.3136 0.3136 0.4708 0.4708 0.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.21869849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74571410 PAW double counting = 8819.40760669 -8831.48344865 entropy T*S EENTRO = -0.05445845 eigenvalues EBANDS = -1199.50957898 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93401238 eV energy without entropy = -58.87955392 energy(sigma->0) = -58.91585956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1079175E-02 (-0.1036455E-03) number of electron 76.0000307 magnetization augmentation part 11.1582952 magnetization Broyden mixing: rms(total) = 0.81175E-02 rms(broyden)= 0.77091E-02 rms(prec ) = 0.11450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 4.5460 2.6023 2.0849 2.0849 1.0423 0.9322 0.9322 0.8549 0.8549 0.5735 0.5735 0.6440 0.2376 0.3136 0.3136 0.5036 0.4142 0.4142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.23588018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74484902 PAW double counting = 8821.32335413 -8833.39908853 entropy T*S EENTRO = -0.05079523 eigenvalues EBANDS = -1199.49638217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93509155 eV energy without entropy = -58.88429632 energy(sigma->0) = -58.91815981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.8974328E-03 (-0.7634555E-04) number of electron 76.0000307 magnetization augmentation part 11.1544893 magnetization Broyden mixing: rms(total) = 0.26809E-01 rms(broyden)= 0.26732E-01 rms(prec ) = 0.41302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 5.5688 2.5446 2.3021 2.3021 1.1695 0.9551 0.9551 0.9705 0.5729 0.5729 0.7313 0.7313 0.2376 0.3136 0.3136 0.5611 0.5010 0.4329 0.3873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.21674038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74417675 PAW double counting = 8820.74826588 -8832.82377784 entropy T*S EENTRO = -0.05557267 eigenvalues EBANDS = -1199.51119213 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93598898 eV energy without entropy = -58.88041631 energy(sigma->0) = -58.91746476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.1293995E-03 (-0.7551705E-04) number of electron 76.0000307 magnetization augmentation part 11.1581366 magnetization Broyden mixing: rms(total) = 0.50823E-02 rms(broyden)= 0.47765E-02 rms(prec ) = 0.71495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 6.2396 2.4801 2.4801 2.1647 0.9660 0.9660 1.0979 1.0979 0.8600 0.8600 0.5732 0.5732 0.7132 0.2376 0.3136 0.3136 0.5393 0.4509 0.4509 0.3815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.24470399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74469956 PAW double counting = 8821.59812205 -8833.67477284 entropy T*S EENTRO = -0.05158030 eigenvalues EBANDS = -1199.48647548 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93585958 eV energy without entropy = -58.88427928 energy(sigma->0) = -58.91866615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2916714E-03 (-0.3660941E-05) number of electron 76.0000307 magnetization augmentation part 11.1587753 magnetization Broyden mixing: rms(total) = 0.10322E-01 rms(broyden)= 0.10292E-01 rms(prec ) = 0.15954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 6.5918 3.0788 2.7399 1.8131 1.4984 1.3205 0.9698 0.9698 1.0165 0.7666 0.7666 0.5731 0.5731 0.6037 0.2376 0.3136 0.3136 0.5318 0.4566 0.4460 0.3809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.25133576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74486661 PAW double counting = 8822.03871607 -8834.11557857 entropy T*S EENTRO = -0.05072228 eigenvalues EBANDS = -1199.48094874 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93615126 eV energy without entropy = -58.88542898 energy(sigma->0) = -58.91924383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.3490698E-04 (-0.9800466E-05) number of electron 76.0000307 magnetization augmentation part 11.1574834 magnetization Broyden mixing: rms(total) = 0.12177E-02 rms(broyden)= 0.10732E-02 rms(prec ) = 0.12867E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 7.2175 3.4386 2.5762 2.1350 1.9219 0.9647 0.9647 1.0649 1.0649 0.9106 0.7820 0.7820 0.5731 0.5731 0.6452 0.2376 0.3136 0.3136 0.4871 0.4621 0.4420 0.3810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.24962533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74497323 PAW double counting = 8822.03182318 -8834.10832525 entropy T*S EENTRO = -0.05208719 eigenvalues EBANDS = -1199.48179622 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93618616 eV energy without entropy = -58.88409898 energy(sigma->0) = -58.91882377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.6956844E-04 (-0.7020260E-06) number of electron 76.0000307 magnetization augmentation part 11.1573679 magnetization Broyden mixing: rms(total) = 0.11766E-02 rms(broyden)= 0.11483E-02 rms(prec ) = 0.17090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 7.4328 3.6538 2.5285 2.0813 1.9754 1.2396 0.9709 0.9709 1.0333 0.9011 0.9011 0.5731 0.5731 0.7320 0.7320 0.6649 0.2376 0.3136 0.3136 0.4910 0.4453 0.4453 0.3810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.25072583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74484078 PAW double counting = 8821.79384533 -8833.87050024 entropy T*S EENTRO = -0.05200785 eigenvalues EBANDS = -1199.48055934 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93625573 eV energy without entropy = -58.88424788 energy(sigma->0) = -58.91891978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1399599E-04 (-0.1133670E-06) number of electron 76.0000307 magnetization augmentation part 11.1574225 magnetization Broyden mixing: rms(total) = 0.71982E-03 rms(broyden)= 0.71915E-03 rms(prec ) = 0.10715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 7.5980 3.7703 2.6416 2.6416 1.7886 1.7886 0.9717 0.9717 1.1098 1.1098 0.5731 0.5731 0.8911 0.8911 0.7482 0.7482 0.6378 0.2376 0.3136 0.3136 0.4873 0.4435 0.4435 0.3810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.25162466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74481361 PAW double counting = 8821.66412870 -8833.74082246 entropy T*S EENTRO = -0.05199452 eigenvalues EBANDS = -1199.47962182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93626973 eV energy without entropy = -58.88427521 energy(sigma->0) = -58.91893822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.1458608E-04 (-0.2308423E-06) number of electron 76.0000307 magnetization augmentation part 11.1575632 magnetization Broyden mixing: rms(total) = 0.31429E-03 rms(broyden)= 0.30644E-03 rms(prec ) = 0.46516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 7.7028 4.0917 2.8075 2.8075 2.1137 1.6440 1.2327 0.9710 0.9710 0.9932 0.9932 0.8833 0.8833 0.5731 0.5731 0.7620 0.7620 0.6286 0.2376 0.3136 0.3136 0.3810 0.4869 0.4433 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.25147883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74469540 PAW double counting = 8821.50473446 -8833.58141408 entropy T*S EENTRO = -0.05193456 eigenvalues EBANDS = -1199.47973812 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93628431 eV energy without entropy = -58.88434976 energy(sigma->0) = -58.91897279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3040702E-05 (-0.2637813E-07) number of electron 76.0000307 magnetization augmentation part 11.1575632 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1716.44634763 -Hartree energ DENC = -7331.25163768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74469348 PAW double counting = 8821.54493692 -8833.62158048 entropy T*S EENTRO = -0.05196850 eigenvalues EBANDS = -1199.47958251 atomic energy 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0.169E-02 -.485E-03 -.491E+02 0.275E+03 -.332E+03 0.639E+02 -.306E+03 0.367E+03 -.148E+02 0.309E+02 -.348E+02 -.118E-02 0.114E-02 0.563E-03 -.476E+03 -.144E+03 0.297E+02 0.527E+03 0.151E+03 -.375E+02 -.509E+02 -.716E+01 0.790E+01 -.399E-02 0.850E-03 0.974E-03 0.282E+03 0.211E+03 0.301E+03 -.311E+03 -.231E+03 -.333E+03 0.281E+02 0.205E+02 0.320E+02 -.438E-03 0.826E-03 0.993E-04 -.200E+03 0.846E+02 0.343E+03 0.235E+03 -.848E+02 -.369E+03 -.343E+02 0.173E+00 0.262E+02 -.242E-02 0.360E-02 -.235E-03 -.295E+03 0.149E+03 -.846E+01 0.297E+03 -.150E+03 0.853E+01 -.131E+01 0.793E+00 -.604E-01 0.147E-03 0.296E-03 0.816E-04 ----------------------------------------------------------------------------------------------- 0.123E+01 -.798E+01 -.217E+01 0.568E-13 0.114E-12 -.853E-13 -.121E+01 0.795E+01 0.218E+01 -.340E-02 0.582E-02 0.181E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.98692 7.56014 5.41077 0.151485 -0.066981 -0.011137 3.18037 3.97662 5.10263 -0.238615 -0.194817 0.324425 3.83313 5.93251 5.30428 0.055890 -0.104800 -0.041634 3.18862 8.22391 3.99131 -0.045067 -0.006984 0.083485 3.78652 8.32996 6.53266 -0.093264 0.015145 -0.030497 1.46434 7.41376 5.76718 0.096031 0.069951 -0.037299 1.98729 4.77614 5.90412 -0.173127 -0.046236 -0.052399 3.65863 2.97694 6.25177 0.012684 0.206197 -0.150399 5.15341 6.23264 5.10580 -0.000867 0.114110 0.089285 2.22143 3.29027 4.01220 -0.017167 0.023717 0.092525 4.49393 4.01692 4.12087 0.208649 0.041951 -0.267851 6.28945 2.99769 4.96910 0.043368 -0.051254 0.001495 ----------------------------------------------------------------------------------- total drift: 0.012317 -0.021515 0.012053 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.9362873540 eV energy without entropy= -58.8843188551 energy(sigma->0) = -58.91896452 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.628 0.940 0.494 2.062 2 0.593 0.895 0.504 1.992 3 1.054 1.882 0.027 2.963 4 1.477 3.741 0.006 5.225 5 1.477 3.742 0.006 5.225 6 1.478 3.742 0.007 5.227 7 1.477 3.739 0.005 5.221 8 1.475 3.747 0.006 5.228 9 1.499 3.624 0.014 5.136 10 1.474 3.749 0.006 5.229 11 1.484 3.710 0.006 5.199 12 1.501 3.529 0.000 5.030 -------------------------------------------------- tot 15.62 37.04 1.08 53.74 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): 201.115 User time (sec): 199.995 System time (sec): 1.120 Elapsed time (sec): 201.336 Maximum memory used (kb): 923228. Average memory used (kb): N/A Minor page faults: 175935 Major page faults: 0 Voluntary context switches: 2731