./iterations/neb0_image06_iter77_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status: finishedvasp.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 03:20:22 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 0.307 0.769 0.541- 6 1.56 5 1.58 4 1.58 3 1.85 2 0.331 0.350 0.507- 8 1.59 10 1.60 11 1.62 7 1.63 3 0.420 0.624 0.556- 9 1.35 1 1.85 4 0.318 0.834 0.397- 1 1.58 5 0.372 0.858 0.654- 1 1.58 6 0.158 0.737 0.575- 1 1.56 7 0.228 0.457 0.574- 2 1.63 8 0.355 0.254 0.631- 2 1.59 9 0.534 0.664 0.496- 3 1.35 10 0.240 0.271 0.402- 2 1.60 11 0.409 0.454 0.410- 2 1.62 12 0.553 0.300 0.504- 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) 0.306532080 0.769074550 0.541031180 0.330746860 0.349803680 0.506909340 0.420206830 0.624021220 0.556131050 0.317688530 0.834165950 0.397043700 0.371952270 0.858465530 0.654049810 0.157813620 0.737395470 0.575219960 0.228396220 0.456853420 0.573803780 0.354985730 0.254461290 0.631484560 0.534404870 0.664418660 0.495625750 0.239863360 0.270643680 0.402400470 0.408984300 0.453777880 0.409961490 0.552829050 0.299670460 0.503609650 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) 0.30653208 0.76907455 0.54103118 0.33074686 0.34980368 0.50690934 0.42020683 0.62402122 0.55613105 0.31768853 0.83416595 0.39704370 0.37195227 0.85846553 0.65404981 0.15781362 0.73739547 0.57521996 0.22839622 0.45685342 0.57380378 0.35498573 0.25446129 0.63148456 0.53440487 0.66441866 0.49562575 0.23986336 0.27064368 0.40240047 0.40898430 0.45377788 0.40996149 0.55282905 0.29967046 0.50360965 position of ions in cartesian coordinates (Angst): 3.06532080 7.69074550 5.41031180 3.30746860 3.49803680 5.06909340 4.20206830 6.24021220 5.56131050 3.17688530 8.34165950 3.97043700 3.71952270 8.58465530 6.54049810 1.57813620 7.37395470 5.75219960 2.28396220 4.56853420 5.73803780 3.54985730 2.54461290 6.31484560 5.34404870 6.64418660 4.95625750 2.39863360 2.70643680 4.02400470 4.08984300 4.53777880 4.09961490 5.52829050 2.99670460 5.03609650 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2278 Maximum index for augmentation-charges 4053 (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) : 0.7903795E+03 (-0.2593984E+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 = 1740.74396192 -Hartree energ DENC = -7242.20798964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89562782 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00637821 eigenvalues EBANDS = -455.85959715 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.37949340 eV energy without entropy = 790.38587161 energy(sigma->0) = 790.38161947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6885790E+03 (-0.6714308E+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 = 1740.74396192 -Hartree energ DENC = -7242.20798964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89562782 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00534210 eigenvalues EBANDS = -1144.45036557 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.80044528 eV energy without entropy = 101.79510318 energy(sigma->0) = 101.79866458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) :-0.1638439E+03 (-0.1633480E+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 = 1740.74396192 -Hartree energ DENC = -7242.20798964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89562782 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01039664 eigenvalues EBANDS = -1308.29931492 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.04344952 eV energy without entropy = -62.05384616 energy(sigma->0) = -62.04691507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4367546E+01 (-0.4336752E+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 = 1740.74396192 -Hartree energ DENC = -7242.20798964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89562782 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163009 eigenvalues EBANDS = -1312.66809471 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.41099587 eV energy without entropy = -66.42262596 energy(sigma->0) = -66.41487256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.8794449E-01 (-0.8782175E-01) number of electron 75.9999858 magnetization augmentation part 12.0800741 magnetization Broyden mixing: rms(total) = 0.20240E+01 rms(broyden)= 0.20205E+01 rms(prec ) = 0.24512E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7242.20798964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89562782 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1312.75600541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.49894036 eV energy without entropy = -66.51053665 energy(sigma->0) = -66.50280579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) : 0.3908017E+01 (-0.5946838E+01) number of electron 75.9999838 magnetization augmentation part 10.9824047 magnetization Broyden mixing: rms(total) = 0.21656E+01 rms(broyden)= 0.21579E+01 rms(prec ) = 0.28559E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4715 0.4715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7343.61110573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.72179375 PAW double counting = 6504.78646146 -6519.70600024 entropy T*S EENTRO = -0.00222387 eigenvalues EBANDS = -1211.25631398 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59092289 eV energy without entropy = -62.58869903 energy(sigma->0) = -62.59018160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.8703772E+00 (-0.7948131E+01) number of electron 75.9999859 magnetization augmentation part 11.2991904 magnetization Broyden mixing: rms(total) = 0.10461E+01 rms(broyden)= 0.10356E+01 rms(prec ) = 0.13453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8192 1.3212 0.3172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7342.20478047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56910539 PAW double counting = 6922.18378299 -6936.19234726 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -1212.56436860 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.72054572 eV energy without entropy = -61.73214223 energy(sigma->0) = -61.72441122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 942 total energy-change (2. order) : 0.1181613E+01 (-0.1068343E+00) number of electron 75.9999862 magnetization augmentation part 11.2164761 magnetization Broyden mixing: rms(total) = 0.65488E+00 rms(broyden)= 0.65416E+00 rms(prec ) = 0.92866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 0.3394 1.0093 2.0031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7353.18961690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30087505 PAW double counting = 7963.43098777 -7976.65275845 entropy T*S EENTRO = 0.01159678 eigenvalues EBANDS = -1201.91648303 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.53893307 eV energy without entropy = -60.55052985 energy(sigma->0) = -60.54279866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2146889E+00 (-0.9635500E+00) number of electron 75.9999836 magnetization augmentation part 11.0088916 magnetization Broyden mixing: rms(total) = 0.15521E+01 rms(broyden)= 0.15448E+01 rms(prec ) = 0.22699E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8492 1.9726 1.0150 0.3346 0.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7357.05705180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72816115 PAW double counting = 8839.01901472 -8851.29131383 entropy T*S EENTRO = -0.08622024 eigenvalues EBANDS = -1199.11329992 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.32424420 eV energy without entropy = -60.23802396 energy(sigma->0) = -60.29550412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.7636972E+00 (-0.3239348E+00) number of electron 75.9999864 magnetization augmentation part 11.1631558 magnetization Broyden mixing: rms(total) = 0.19917E+00 rms(broyden)= 0.16565E+00 rms(prec ) = 0.23734E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8597 1.9781 1.1184 0.7265 0.3298 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7357.20995517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76849647 PAW double counting = 8807.45267752 -8819.74160086 entropy T*S EENTRO = 0.00213357 eigenvalues EBANDS = -1198.30876428 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56054705 eV energy without entropy = -59.56268061 energy(sigma->0) = -59.56125824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.1143053E+00 (-0.8596458E-02) number of electron 75.9999863 magnetization augmentation part 11.1665176 magnetization Broyden mixing: rms(total) = 0.11855E+00 rms(broyden)= 0.11644E+00 rms(prec ) = 0.19129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9427 1.9002 1.5946 1.0050 0.6868 0.3294 0.1401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7357.45170929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72006256 PAW double counting = 8862.68926011 -8874.86014850 entropy T*S EENTRO = -0.01348067 eigenvalues EBANDS = -1198.23530223 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67485231 eV energy without entropy = -59.66137164 energy(sigma->0) = -59.67035876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.7126991E-01 (-0.1471238E-01) number of electron 75.9999865 magnetization augmentation part 11.2102263 magnetization Broyden mixing: rms(total) = 0.44003E+00 rms(broyden)= 0.43906E+00 rms(prec ) = 0.67229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 2.3509 1.7404 1.0973 0.6635 0.6635 0.3282 0.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.19936922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75922224 PAW double counting = 8877.94622609 -8890.04778912 entropy T*S EENTRO = 0.06254249 eigenvalues EBANDS = -1197.74342041 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74612222 eV energy without entropy = -59.80866471 energy(sigma->0) = -59.76696972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.2233329E-01 (-0.1202860E+00) number of electron 75.9999848 magnetization augmentation part 11.0705569 magnetization Broyden mixing: rms(total) = 0.76942E+00 rms(broyden)= 0.76348E+00 rms(prec ) = 0.11120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 2.2809 1.6809 1.0571 0.7903 0.7903 0.3293 0.1410 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7359.10805121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85218727 PAW double counting = 8903.80759586 -8915.87782152 entropy T*S EENTRO = -0.09806145 eigenvalues EBANDS = -1196.77610358 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72378893 eV energy without entropy = -59.62572747 energy(sigma->0) = -59.69110178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) : 0.1123169E+00 (-0.5637672E-01) number of electron 75.9999861 magnetization augmentation part 11.1522080 magnetization Broyden mixing: rms(total) = 0.90878E-01 rms(broyden)= 0.78414E-01 rms(prec ) = 0.93482E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9057 2.2828 1.9660 1.0341 0.7610 0.7610 0.6407 0.3324 0.1396 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7359.11774457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86686005 PAW double counting = 8893.52045958 -8905.60135858 entropy T*S EENTRO = -0.03305592 eigenvalues EBANDS = -1196.72309834 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61147208 eV energy without entropy = -59.57841616 energy(sigma->0) = -59.60045344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 898 total energy-change (2. order) :-0.5258274E-01 (-0.1118900E-02) number of electron 75.9999861 magnetization augmentation part 11.1631013 magnetization Broyden mixing: rms(total) = 0.92154E-01 rms(broyden)= 0.90941E-01 rms(prec ) = 0.13241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 2.3269 2.3269 1.0265 1.0265 1.0714 0.6590 0.6590 0.3306 0.1396 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.95567376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82331414 PAW double counting = 8878.23633653 -8890.30484702 entropy T*S EENTRO = -0.02540540 eigenvalues EBANDS = -1196.91424502 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66405482 eV energy without entropy = -59.63864942 energy(sigma->0) = -59.65558635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 905 total energy-change (2. order) :-0.8319482E-02 (-0.2206270E-03) number of electron 75.9999862 magnetization augmentation part 11.1621486 magnetization Broyden mixing: rms(total) = 0.67154E-01 rms(broyden)= 0.66998E-01 rms(prec ) = 0.99456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9671 2.6063 2.2382 1.1739 1.0189 1.0189 0.7242 0.7242 0.3310 0.4508 0.1396 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.90230543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81539389 PAW double counting = 8867.56080222 -8879.63103155 entropy T*S EENTRO = -0.03146701 eigenvalues EBANDS = -1196.96023214 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67237430 eV energy without entropy = -59.64090729 energy(sigma->0) = -59.66188530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2305914E-02 (-0.1727323E-03) number of electron 75.9999860 magnetization augmentation part 11.1571419 magnetization Broyden mixing: rms(total) = 0.25513E-01 rms(broyden)= 0.25214E-01 rms(prec ) = 0.36429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 2.5985 2.2321 1.1507 1.1507 1.1077 0.6786 0.6786 0.5979 0.5236 0.3307 0.1396 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.92077197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81594987 PAW double counting = 8867.10472828 -8879.17593785 entropy T*S EENTRO = -0.04030323 eigenvalues EBANDS = -1196.93481102 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67468021 eV energy without entropy = -59.63437698 energy(sigma->0) = -59.66124580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.4486307E-02 (-0.3069326E-03) number of electron 75.9999862 magnetization augmentation part 11.1666792 magnetization Broyden mixing: rms(total) = 0.94422E-01 rms(broyden)= 0.94245E-01 rms(prec ) = 0.14289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 2.8874 2.8874 2.2365 1.1652 1.1652 0.8191 0.8191 0.7472 0.7472 0.3308 0.4477 0.1396 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.80247742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80745032 PAW double counting = 8867.79157501 -8879.85968967 entropy T*S EENTRO = -0.02620083 eigenvalues EBANDS = -1197.06628963 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67916652 eV energy without entropy = -59.65296569 energy(sigma->0) = -59.67043291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.1860116E-02 (-0.1040462E-03) number of electron 75.9999862 magnetization augmentation part 11.1665963 magnetization Broyden mixing: rms(total) = 0.95955E-01 rms(broyden)= 0.95904E-01 rms(prec ) = 0.14219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 3.9281 2.5280 2.3292 1.4026 0.9709 0.9709 0.8395 0.8395 0.7181 0.7181 0.3308 0.4531 0.1396 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.68142587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80152486 PAW double counting = 8871.77832814 -8883.84841173 entropy T*S EENTRO = -0.02785557 eigenvalues EBANDS = -1197.17965218 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68102664 eV energy without entropy = -59.65317107 energy(sigma->0) = -59.67174145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 963 total energy-change (2. order) : 0.9726144E-03 (-0.7252856E-03) number of electron 75.9999860 magnetization augmentation part 11.1512870 magnetization Broyden mixing: rms(total) = 0.43392E-01 rms(broyden)= 0.42111E-01 rms(prec ) = 0.63158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 4.5076 2.4610 2.4610 1.7520 0.9015 0.9015 0.9687 0.9687 0.6755 0.6755 0.6971 0.3308 0.1396 0.4522 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.62060352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80037070 PAW double counting = 8873.89246099 -8885.96010457 entropy T*S EENTRO = -0.05346852 eigenvalues EBANDS = -1197.21517481 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68005402 eV energy without entropy = -59.62658550 energy(sigma->0) = -59.66223118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.3808621E-02 (-0.3706643E-04) number of electron 75.9999859 magnetization augmentation part 11.1497173 magnetization Broyden mixing: rms(total) = 0.57261E-01 rms(broyden)= 0.57126E-01 rms(prec ) = 0.86140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2547 4.9989 2.4905 2.1727 1.7200 1.7200 0.9476 0.9476 1.0452 0.7289 0.7289 0.7211 0.7211 0.3308 0.1396 0.4512 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.56056466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79565886 PAW double counting = 8873.96462355 -8886.03064621 entropy T*S EENTRO = -0.05586419 eigenvalues EBANDS = -1197.27353571 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68386264 eV energy without entropy = -59.62799845 energy(sigma->0) = -59.66524125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.8723347E-03 (-0.1833423E-03) number of electron 75.9999860 magnetization augmentation part 11.1573304 magnetization Broyden mixing: rms(total) = 0.11622E-01 rms(broyden)= 0.10654E-01 rms(prec ) = 0.15980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 6.2114 2.6983 2.1424 2.1424 1.2412 1.2412 0.9664 0.9664 0.9994 0.7549 0.7549 0.7423 0.7423 0.3308 0.1396 0.4513 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.56810432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79529303 PAW double counting = 8873.29246010 -8885.36041015 entropy T*S EENTRO = -0.04364810 eigenvalues EBANDS = -1197.27504658 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68299031 eV energy without entropy = -59.63934221 energy(sigma->0) = -59.66844094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1105834E-02 (-0.7551027E-05) number of electron 75.9999860 magnetization augmentation part 11.1579274 magnetization Broyden mixing: rms(total) = 0.16690E-01 rms(broyden)= 0.16629E-01 rms(prec ) = 0.24912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 6.1981 2.5821 2.5410 2.5410 1.4421 1.2560 0.9692 0.9692 1.0547 0.7614 0.7614 0.7121 0.7121 0.6860 0.3308 0.1396 0.2109 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.57253728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79486052 PAW double counting = 8872.99232784 -8885.06116308 entropy T*S EENTRO = -0.04259580 eigenvalues EBANDS = -1197.27145406 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68409614 eV energy without entropy = -59.64150034 energy(sigma->0) = -59.66989754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 734 total energy-change (2. order) :-0.7434769E-04 (-0.2828872E-04) number of electron 75.9999860 magnetization augmentation part 11.1549554 magnetization Broyden mixing: rms(total) = 0.87556E-02 rms(broyden)= 0.85860E-02 rms(prec ) = 0.12951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 6.5679 3.1708 2.4420 2.1421 1.4302 1.4302 0.9581 0.9581 1.0195 0.8541 0.8541 0.7422 0.7422 0.7355 0.7355 0.3308 0.1396 0.2109 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.58090758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79574122 PAW double counting = 8873.21960109 -8885.28860875 entropy T*S EENTRO = -0.04709662 eigenvalues EBANDS = -1197.25936556 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68417049 eV energy without entropy = -59.63707387 energy(sigma->0) = -59.66847162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1049120E-03 (-0.1009806E-05) number of electron 75.9999860 magnetization augmentation part 11.1550832 magnetization Broyden mixing: rms(total) = 0.77030E-02 rms(broyden)= 0.76966E-02 rms(prec ) = 0.11487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 7.3549 3.6460 2.4556 2.0912 2.0912 1.6374 0.9424 0.9424 1.0002 1.0002 1.0196 0.7603 0.7603 0.7959 0.7399 0.7399 0.3308 0.1396 0.2109 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.57698700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79552670 PAW double counting = 8873.48347199 -8885.55227018 entropy T*S EENTRO = -0.04682350 eigenvalues EBANDS = -1197.26365913 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68427540 eV energy without entropy = -59.63745190 energy(sigma->0) = -59.66866757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.2341265E-04 (-0.3821240E-05) number of electron 75.9999860 magnetization augmentation part 11.1561864 magnetization Broyden mixing: rms(total) = 0.23514E-02 rms(broyden)= 0.22307E-02 rms(prec ) = 0.33886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 7.5982 3.8918 2.5331 2.1752 2.1752 1.4281 1.4281 0.9278 0.9278 1.0787 0.9466 0.9466 0.7542 0.7542 0.7904 0.7430 0.7430 0.3308 0.1396 0.2109 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.58172867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79563551 PAW double counting = 8873.40177663 -8885.47095148 entropy T*S EENTRO = -0.04498050 eigenvalues EBANDS = -1197.26051601 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68429881 eV energy without entropy = -59.63931831 energy(sigma->0) = -59.66930531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2914153E-04 (-0.1758267E-06) number of electron 75.9999860 magnetization augmentation part 11.1561532 magnetization Broyden mixing: rms(total) = 0.20671E-02 rms(broyden)= 0.20625E-02 rms(prec ) = 0.31144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 7.7581 4.0435 2.7314 2.1522 2.1522 1.7035 1.7035 0.9442 0.9442 1.0438 1.0438 0.9909 0.7609 0.7609 0.8635 0.8635 0.7430 0.7430 0.1396 0.2109 0.3308 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.58239820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79567076 PAW double counting = 8873.35390483 -8885.42320118 entropy T*S EENTRO = -0.04502659 eigenvalues EBANDS = -1197.25974329 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68432796 eV energy without entropy = -59.63930137 energy(sigma->0) = -59.66931909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1040999E-04 (-0.2154961E-06) number of electron 75.9999860 magnetization augmentation part 11.1559164 magnetization Broyden mixing: rms(total) = 0.21112E-03 rms(broyden)= 0.16044E-03 rms(prec ) = 0.18614E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 7.8319 4.3043 2.7928 2.4474 2.0450 1.7076 1.7076 0.9408 0.9408 1.0536 1.0536 0.9780 0.9780 0.7585 0.7585 0.8582 0.8582 0.7387 0.7387 0.1396 0.3308 0.2109 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1740.74396192 -Hartree energ DENC = -7358.58156104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79567381 PAW double counting = 8873.30725290 -8885.37656613 entropy T*S EENTRO = -0.04542417 eigenvalues EBANDS = -1197.26017946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68433837 eV energy without entropy = -59.63891420 energy(sigma->0) = -59.66919698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.3905244E-05 (-0.2315804E-07) number of electron 75.9999860 magnetization augmentation part 11.1559164 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy 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-17.17958 62.04699 -159.22657 E(xc) -407.10513 -407.76091 -407.98486 0.12428 -0.12579 -0.40055 Local -3126.64347 -8794.24714 -445.03665 -16.57522 -87.83512 392.15337 n-local -305.99606 -307.37536 -301.27206 2.58543 0.52387 -0.02868 augment 150.26211 152.90687 149.98898 -2.37774 0.57285 1.48103 Kinetic 1607.48706 1637.81644 1612.71734 -18.98776 0.55808 12.48717 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.5596227 -9.5341274 -10.5897156 1.6787913 -0.4419052 -0.7053605 in kB -20.1227428 -15.2753628 -16.9666022 2.6897213 -0.7080105 -1.1301126 external PRESSURE = -17.4549026 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 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-.568E-13 -.114E-12 0.142E-13 0.144E+02 -.195E+02 -.493E+00 0.151E-01 -.975E-02 -.844E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.06532 7.69075 5.41031 0.387709 0.377185 -0.493660 3.30747 3.49804 5.06909 0.121950 -0.372411 0.176609 4.20207 6.24021 5.56131 0.301555 -0.046224 0.168947 3.17689 8.34166 3.97044 0.040429 -0.114431 0.248612 3.71952 8.58466 6.54050 -0.033593 0.114671 -0.010507 1.57814 7.37395 5.75220 -0.378417 -0.249897 0.134066 2.28396 4.56853 5.73804 0.159359 -0.045981 -0.008638 3.54986 2.54461 6.31485 -0.072904 -0.158633 0.229188 5.34405 6.64419 4.95626 0.013617 0.141456 0.037849 2.39863 2.70644 4.02400 0.398478 -0.282379 0.009450 4.08984 4.53778 4.09961 0.044840 0.613262 -0.319915 5.52829 2.99670 5.03610 -0.983025 0.023383 -0.171999 ----------------------------------------------------------------------------------- total drift: 0.007381 -0.020535 0.017690 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6843422712 eV energy without entropy= -59.6388512918 energy(sigma->0) = -59.66917861 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.946 0.493 2.075 2 0.596 0.895 0.505 1.996 3 1.099 1.776 0.029 2.904 4 1.477 3.740 0.006 5.223 5 1.478 3.738 0.006 5.222 6 1.477 3.748 0.007 5.232 7 1.473 3.751 0.005 5.229 8 1.477 3.745 0.006 5.228 9 1.498 3.627 0.015 5.140 10 1.474 3.750 0.006 5.230 11 1.483 3.721 0.005 5.209 12 1.489 3.602 0.001 5.092 -------------------------------------------------- tot 15.66 37.04 1.08 53.78 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 200.432 User time (sec): 198.761 System time (sec): 1.672 Elapsed time (sec): 200.765 Maximum memory used (kb): 920696. Average memory used (kb): N/A Minor page faults: 212172 Major page faults: 0 Voluntary context switches: 4029