./iterations/neb0_image09_iter70_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 02:55:44 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 0.324 0.769 0.527- 6 1.58 5 1.58 4 1.58 3 1.82 2 0.329 0.303 0.545- 7 1.58 10 1.58 8 1.58 12 1.59 3 0.433 0.625 0.517- 9 1.43 11 1.45 1 1.82 4 0.321 0.852 0.392- 1 1.58 5 0.382 0.855 0.646- 1 1.58 6 0.179 0.718 0.563- 1 1.58 7 0.255 0.424 0.615- 2 1.58 8 0.299 0.172 0.628- 2 1.58 9 0.557 0.682 0.475- 3 1.43 10 0.277 0.285 0.397- 2 1.58 11 0.384 0.559 0.398- 3 1.45 12 0.486 0.328 0.544- 2 1.59 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) 0.323780390 0.769442850 0.527222490 0.328686320 0.303463510 0.545105420 0.433203730 0.624608130 0.517280820 0.320968990 0.851612740 0.392229310 0.382000240 0.855404240 0.646251770 0.178922570 0.717963530 0.562569940 0.254506330 0.424398030 0.614592360 0.298912570 0.171907930 0.628173400 0.556912780 0.681889660 0.475065080 0.276772440 0.285207650 0.396907480 0.384069950 0.558827420 0.397776020 0.485667410 0.328026080 0.544096640 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) 0.32378039 0.76944285 0.52722249 0.32868632 0.30346351 0.54510542 0.43320373 0.62460813 0.51728082 0.32096899 0.85161274 0.39222931 0.38200024 0.85540424 0.64625177 0.17892257 0.71796353 0.56256994 0.25450633 0.42439803 0.61459236 0.29891257 0.17190793 0.62817340 0.55691278 0.68188966 0.47506508 0.27677244 0.28520765 0.39690748 0.38406995 0.55882742 0.39777602 0.48566741 0.32802608 0.54409664 position of ions in cartesian coordinates (Angst): 3.23780390 7.69442850 5.27222490 3.28686320 3.03463510 5.45105420 4.33203730 6.24608130 5.17280820 3.20968990 8.51612740 3.92229310 3.82000240 8.55404240 6.46251770 1.78922570 7.17963530 5.62569940 2.54506330 4.24398030 6.14592360 2.98912570 1.71907930 6.28173400 5.56912780 6.81889660 4.75065080 2.76772440 2.85207650 3.96907480 3.84069950 5.58827420 3.97776020 4.85667410 3.28026080 5.44096640 -------------------------------------------------------------------------------------------------------- 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 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2264 Maximum index for augmentation-charges 4065 (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) : 0.7982067E+03 (-0.2596805E+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 = 1885.26906785 -Hartree energ DENC = -7378.10046170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61158719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01990615 eigenvalues EBANDS = -457.36744659 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.20670925 eV energy without entropy = 798.22661540 energy(sigma->0) = 798.21334463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6960994E+03 (-0.6788402E+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 = 1885.26906785 -Hartree energ DENC = -7378.10046170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61158719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00190589 eigenvalues EBANDS = -1153.48870844 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.10725943 eV energy without entropy = 102.10535354 energy(sigma->0) = 102.10662413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1656646E+03 (-0.1653400E+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 = 1885.26906785 -Hartree energ DENC = -7378.10046170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61158719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01110677 eigenvalues EBANDS = -1319.16248977 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.55732101 eV energy without entropy = -63.56842778 energy(sigma->0) = -63.56102327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4576488E+01 (-0.4561923E+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 = 1885.26906785 -Hartree energ DENC = -7378.10046170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61158719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159764 eigenvalues EBANDS = -1323.73946840 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.13380878 eV energy without entropy = -68.14540642 energy(sigma->0) = -68.13767466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.5206989E-01 (-0.5193910E-01) number of electron 75.9999838 magnetization augmentation part 12.0575619 magnetization Broyden mixing: rms(total) = 0.19813E+01 rms(broyden)= 0.19768E+01 rms(prec ) = 0.22666E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7378.10046170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61158719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1323.79153706 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.18587867 eV energy without entropy = -68.19747507 energy(sigma->0) = -68.18974414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.4569203E+01 (-0.1878775E+01) number of electron 75.9999846 magnetization augmentation part 11.2297898 magnetization Broyden mixing: rms(total) = 0.10932E+01 rms(broyden)= 0.10925E+01 rms(prec ) = 0.11431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7477.27066973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20535433 PAW double counting = 6578.77911198 -6593.50960940 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1223.83403088 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.61667562 eV energy without entropy = -63.62827206 energy(sigma->0) = -63.62054110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.1462237E+00 (-0.9143595E-01) number of electron 75.9999847 magnetization augmentation part 11.2008446 magnetization Broyden mixing: rms(total) = 0.39775E+00 rms(broyden)= 0.39772E+00 rms(prec ) = 0.43046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 1.0604 1.6174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7489.27983776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07055947 PAW double counting = 8090.50739508 -8103.88032348 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1213.90141333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47045196 eV energy without entropy = -63.48204839 energy(sigma->0) = -63.47431744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.8735532E-03 (-0.8788201E-02) number of electron 75.9999847 magnetization augmentation part 11.2025164 magnetization Broyden mixing: rms(total) = 0.13584E+00 rms(broyden)= 0.13583E+00 rms(prec ) = 0.15145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 2.3729 1.0872 1.0872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7495.89870007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51788391 PAW double counting = 8889.42108176 -8902.01157418 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1208.51143788 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.46957841 eV energy without entropy = -63.48117482 energy(sigma->0) = -63.47344388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1076649E-01 (-0.1746246E-02) number of electron 75.9999847 magnetization augmentation part 11.1983282 magnetization Broyden mixing: rms(total) = 0.31869E-01 rms(broyden)= 0.31856E-01 rms(prec ) = 0.37915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 2.4293 1.6780 1.0136 1.0136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7501.31495579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85715448 PAW double counting = 9301.29316986 -9313.49301012 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1203.83587138 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48034489 eV energy without entropy = -63.49194131 energy(sigma->0) = -63.48421037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.2165089E-02 (-0.4589295E-03) number of electron 75.9999847 magnetization augmentation part 11.1964955 magnetization Broyden mixing: rms(total) = 0.14976E-01 rms(broyden)= 0.14963E-01 rms(prec ) = 0.19085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 2.4756 1.8253 0.9706 0.9706 0.9535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7502.77953226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90755209 PAW double counting = 9267.50236427 -9279.67881839 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.44724375 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48250998 eV energy without entropy = -63.49410641 energy(sigma->0) = -63.48637546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9197411E-03 (-0.5749189E-04) number of electron 75.9999847 magnetization augmentation part 11.1971885 magnetization Broyden mixing: rms(total) = 0.73156E-02 rms(broyden)= 0.73127E-02 rms(prec ) = 0.11124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 2.5379 2.0842 1.1613 1.1613 1.0057 0.8146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7503.10167527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91093698 PAW double counting = 9252.16970636 -9264.33914899 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.13641686 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48342972 eV energy without entropy = -63.49502615 energy(sigma->0) = -63.48729520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1373655E-02 (-0.3314998E-04) number of electron 75.9999847 magnetization augmentation part 11.1977373 magnetization Broyden mixing: rms(total) = 0.31763E-02 rms(broyden)= 0.31731E-02 rms(prec ) = 0.63412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4965 2.7420 2.4140 1.4804 0.9972 0.9972 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7503.61861969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91645615 PAW double counting = 9230.55740043 -9242.72695334 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1201.62625499 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48480338 eV energy without entropy = -63.49639980 energy(sigma->0) = -63.48866885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.9069705E-03 (-0.1311469E-04) number of electron 75.9999847 magnetization augmentation part 11.1973509 magnetization Broyden mixing: rms(total) = 0.30277E-02 rms(broyden)= 0.30269E-02 rms(prec ) = 0.45037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 2.8798 2.4056 1.9513 1.1245 1.1245 1.0206 0.9054 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7504.07699676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92412672 PAW double counting = 9223.39671862 -9235.56936192 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1201.17336507 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48571035 eV energy without entropy = -63.49730677 energy(sigma->0) = -63.48957582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 794 total energy-change (2. order) :-0.6551534E-03 (-0.9617381E-05) number of electron 75.9999847 magnetization augmentation part 11.1967031 magnetization Broyden mixing: rms(total) = 0.13430E-02 rms(broyden)= 0.13422E-02 rms(prec ) = 0.24578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5826 3.2745 2.5091 2.1955 1.3634 1.0439 1.0439 0.8863 0.9636 0.9636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7504.43722833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92974534 PAW double counting = 9229.98007728 -9242.15308548 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.81904238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48636550 eV energy without entropy = -63.49796193 energy(sigma->0) = -63.49023098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 763 total energy-change (2. order) :-0.2914157E-03 (-0.2707449E-05) number of electron 75.9999847 magnetization augmentation part 11.1970832 magnetization Broyden mixing: rms(total) = 0.54349E-03 rms(broyden)= 0.54264E-03 rms(prec ) = 0.12940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6775 4.1139 2.6794 2.2478 1.6580 1.1365 1.0576 1.0576 0.9484 0.9381 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7504.57887413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92766956 PAW double counting = 9231.59518364 -9243.76541506 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.67838900 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48665692 eV energy without entropy = -63.49825334 energy(sigma->0) = -63.49052239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.1874450E-03 (-0.1188265E-05) number of electron 75.9999847 magnetization augmentation part 11.1970787 magnetization Broyden mixing: rms(total) = 0.43265E-03 rms(broyden)= 0.43231E-03 rms(prec ) = 0.81444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7495 4.9804 2.7054 2.3552 1.8398 1.2135 1.2135 1.0532 1.0532 0.9605 0.9605 0.9095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7504.70409319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92827865 PAW double counting = 9232.30990127 -9244.48042006 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.55367910 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48684436 eV energy without entropy = -63.49844079 energy(sigma->0) = -63.49070984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.1181542E-03 (-0.6510559E-06) number of electron 75.9999847 magnetization augmentation part 11.1970445 magnetization Broyden mixing: rms(total) = 0.25600E-03 rms(broyden)= 0.25588E-03 rms(prec ) = 0.46602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8654 6.0140 2.9502 2.4290 2.2238 1.5460 1.1279 1.1279 0.9327 0.9327 0.9121 1.0944 1.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7504.76532851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92902331 PAW double counting = 9232.29530226 -9244.46602078 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.49310686 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48696252 eV energy without entropy = -63.49855894 energy(sigma->0) = -63.49082799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.6524675E-04 (-0.3461196E-06) number of electron 75.9999847 magnetization augmentation part 11.1970525 magnetization Broyden mixing: rms(total) = 0.10971E-03 rms(broyden)= 0.10964E-03 rms(prec ) = 0.22620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9543 6.7169 3.3597 2.6300 2.3890 1.7650 1.2228 1.2228 1.0821 1.0821 1.1462 0.9336 0.9336 0.9221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7504.78875540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92896704 PAW double counting = 9231.73355809 -9243.90433282 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.46963273 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48702777 eV energy without entropy = -63.49862419 energy(sigma->0) = -63.49089324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.3444091E-04 (-0.1927727E-06) number of electron 75.9999847 magnetization augmentation part 11.1970634 magnetization Broyden mixing: rms(total) = 0.11409E-03 rms(broyden)= 0.11403E-03 rms(prec ) = 0.14889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9304 6.9502 3.6514 2.6532 2.2451 2.0156 1.4051 1.1191 1.1191 1.0811 1.0811 0.9372 0.9372 0.9295 0.9008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7504.79472106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92884525 PAW double counting = 9231.50159225 -9243.67225363 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.46369308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48706221 eV energy without entropy = -63.49865863 energy(sigma->0) = -63.49092768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.5572060E-05 (-0.4164450E-07) number of electron 75.9999847 magnetization augmentation part 11.1970634 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.26906785 -Hartree energ DENC = -7504.79850414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92896465 PAW double counting = 9231.64000649 -9243.81067392 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.46002892 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48706778 eV energy without entropy = -63.49866420 energy(sigma->0) = -63.49093325 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.0298 2 -95.8118 3 -76.7863 4 -86.0568 5 -86.0367 6 -86.0587 7 -85.7596 8 -85.6901 9 -86.3217 10 -85.6857 11 -86.3035 12 -85.5579 E-fermi : -6.2654 XC(G=0): -2.1664 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6297 2.00000 2 -30.6811 2.00000 3 -30.5508 2.00000 4 -30.0362 2.00000 5 -30.0284 2.00000 6 -29.7992 2.00000 7 -29.7208 2.00000 8 -29.6605 2.00000 9 -29.5539 2.00000 10 -20.0213 2.00000 11 -14.5180 2.00000 12 -14.0215 2.00000 13 -13.8505 2.00000 14 -13.0354 2.00000 15 -12.4856 2.00000 16 -12.3102 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150.17293 -3.36154 -1.64786 0.02836 Kinetic 1610.12029 1640.43789 1616.03735 -25.72015 -15.95323 0.67637 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8046203 -9.9738199 -10.7693123 0.4822705 0.1068421 -0.1602659 in kB -17.3109177 -15.9798281 -17.2543480 0.7726828 0.1711801 -0.2567744 external PRESSURE = -16.8483646 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.260E+02 -.391E+02 -.181E+02 -.252E+02 0.383E+02 0.181E+02 -.743E+00 0.908E+00 -.978E-02 0.991E-04 -.475E-04 -.896E-04 0.169E+02 0.590E+02 -.226E+02 -.168E+02 -.593E+02 0.228E+02 0.326E+00 0.290E+00 -.132E+00 -.148E-03 0.530E-05 -.985E-04 -.651E+02 0.314E+02 -.191E+03 0.622E+02 -.494E+02 0.225E+03 0.289E+01 0.181E+02 -.337E+02 -.824E-04 0.189E-03 0.491E-03 0.615E+02 -.217E+03 0.343E+03 -.625E+02 0.243E+03 -.386E+03 0.950E+00 -.262E+02 0.435E+02 0.941E-04 0.136E-03 0.338E-04 -.111E+03 -.178E+03 -.329E+03 0.130E+03 0.206E+03 0.368E+03 -.186E+02 -.278E+02 -.384E+02 0.213E-04 -.334E-03 -.305E-03 0.410E+03 -.506E+01 -.109E+03 -.457E+03 -.117E+02 0.120E+03 0.470E+02 0.167E+02 -.116E+02 0.322E-03 0.229E-04 -.291E-04 0.256E+03 -.667E+02 -.268E+03 -.280E+03 0.105E+03 0.290E+03 0.236E+02 -.381E+02 -.222E+02 0.932E-04 0.395E-04 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3.03464 5.45105 0.446276 -0.056819 -0.026605 4.33204 6.24608 5.17281 -0.025849 0.056814 -0.102084 3.20969 8.51613 3.92229 0.014223 0.023460 0.023529 3.82000 8.55404 6.46252 -0.001441 0.052271 -0.006797 1.78923 7.17964 5.62570 -0.026085 -0.040183 -0.018758 2.54506 4.24398 6.14592 -0.137499 0.005875 0.093939 2.98913 1.71908 6.28173 -0.040020 -0.054041 -0.030462 5.56913 6.81890 4.75065 0.036976 0.014098 -0.012388 2.76772 2.85208 3.96907 -0.056641 -0.041105 0.018928 3.84070 5.58827 3.97776 0.031962 0.065145 0.011976 4.85667 3.28026 5.44097 -0.269105 -0.108559 0.025573 ----------------------------------------------------------------------------------- total drift: 0.007647 0.005369 -0.006503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4870677783 eV energy without entropy= -63.4986642002 energy(sigma->0) = -63.49093325 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.946 0.492 2.076 2 0.613 0.956 0.557 2.125 3 1.064 1.833 0.038 2.935 4 1.476 3.746 0.006 5.228 5 1.476 3.747 0.006 5.229 6 1.476 3.747 0.006 5.229 7 1.474 3.754 0.006 5.234 8 1.474 3.751 0.006 5.231 9 1.494 3.643 0.011 5.148 10 1.475 3.751 0.006 5.231 11 1.494 3.643 0.010 5.147 12 1.475 3.748 0.006 5.229 -------------------------------------------------- tot 15.63 37.26 1.15 54.04 total amount of memory used by VASP MPI-rank0 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. 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): 173.365 User time (sec): 172.593 System time (sec): 0.772 Elapsed time (sec): 173.530 Maximum memory used (kb): 902172. Average memory used (kb): N/A Minor page faults: 166749 Major page faults: 0 Voluntary context switches: 2486