./iterations/neb0_image01_iter8_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 2024.09.19 23:17:53 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 0.300 0.755 0.544- 6 1.59 5 1.59 4 1.59 3 1.77 2 0.288 0.426 0.541- 10 1.61 7 1.61 8 1.63 3 1.73 3 0.351 0.587 0.528- 9 1.47 2 1.73 1 1.77 4 0.313 0.837 0.408- 1 1.59 5 0.384 0.834 0.654- 1 1.59 6 0.148 0.748 0.589- 1 1.59 7 0.144 0.445 0.609- 2 1.61 8 0.364 0.318 0.636- 2 1.63 9 0.489 0.597 0.479- 3 1.47 10 0.269 0.350 0.401- 2 1.61 11 0.530 0.338 0.387- 12 1.43 12 0.645 0.337 0.471- 11 1.43 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) 0.300348740 0.754966780 0.544036010 0.287892350 0.426116770 0.541120090 0.351164830 0.586519560 0.528152620 0.312952410 0.837248870 0.408220930 0.384263520 0.834277670 0.653640670 0.147954260 0.748492400 0.588593810 0.143679150 0.445413080 0.609440060 0.363675090 0.318249670 0.636453730 0.489061140 0.597111380 0.478707850 0.268736620 0.349635030 0.401094540 0.529943490 0.338174840 0.386546760 0.644732100 0.336545740 0.471263660 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) 0.30034874 0.75496678 0.54403601 0.28789235 0.42611677 0.54112009 0.35116483 0.58651956 0.52815262 0.31295241 0.83724887 0.40822093 0.38426352 0.83427767 0.65364067 0.14795426 0.74849240 0.58859381 0.14367915 0.44541308 0.60944006 0.36367509 0.31824967 0.63645373 0.48906114 0.59711138 0.47870785 0.26873662 0.34963503 0.40109454 0.52994349 0.33817484 0.38654676 0.64473210 0.33654574 0.47126366 position of ions in cartesian coordinates (Angst): 3.00348740 7.54966780 5.44036010 2.87892350 4.26116770 5.41120090 3.51164830 5.86519560 5.28152620 3.12952410 8.37248870 4.08220930 3.84263520 8.34277670 6.53640670 1.47954260 7.48492400 5.88593810 1.43679150 4.45413080 6.09440060 3.63675090 3.18249670 6.36453730 4.89061140 5.97111380 4.78707850 2.68736620 3.49635030 4.01094540 5.29943490 3.38174840 3.86546760 6.44732100 3.36545740 4.71263660 -------------------------------------------------------------------------------------------------------- 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 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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 2291 Maximum index for augmentation-charges 4062 (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 : 896 total energy-change (2. order) : 0.7984849E+03 (-0.2573507E+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 = 1488.39083493 -Hartree energ DENC = -6998.89391670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98314593 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00304183 eigenvalues EBANDS = -438.81207244 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.48490220 eV energy without entropy = 798.48186037 energy(sigma->0) = 798.48388825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6918053E+03 (-0.6747436E+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 = 1488.39083493 -Hartree energ DENC = -6998.89391670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98314593 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00394275 eigenvalues EBANDS = -1130.61827342 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.67960214 eV energy without entropy = 106.67565939 energy(sigma->0) = 106.67828789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) :-0.1664292E+03 (-0.1659083E+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 = 1488.39083493 -Hartree energ DENC = -6998.89391670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98314593 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01434855 eigenvalues EBANDS = -1297.05789881 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74961745 eV energy without entropy = -59.76396600 energy(sigma->0) = -59.75440030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.5075451E+01 (-0.5048630E+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 = 1488.39083493 -Hartree energ DENC = -6998.89391670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98314593 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01714333 eigenvalues EBANDS = -1302.13614428 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.82506815 eV energy without entropy = -64.84221147 energy(sigma->0) = -64.83078259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.6283911E-01 (-0.6264129E-01) number of electron 76.0000085 magnetization augmentation part 11.8724318 magnetization Broyden mixing: rms(total) = 0.19983E+01 rms(broyden)= 0.19886E+01 rms(prec ) = 0.22916E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -6998.89391670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.98314593 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01718421 eigenvalues EBANDS = -1302.19902427 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.88790726 eV energy without entropy = -64.90509147 energy(sigma->0) = -64.89363533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5085142E+01 (-0.1767325E+01) number of electron 76.0000083 magnetization augmentation part 11.1690800 magnetization Broyden mixing: rms(total) = 0.10440E+01 rms(broyden)= 0.10431E+01 rms(prec ) = 0.11072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 1.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7085.37100956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85208324 PAW double counting = 6429.28334914 -6443.35028996 entropy T*S EENTRO = 0.01159618 eigenvalues EBANDS = -1214.35183277 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.80276502 eV energy without entropy = -59.81436119 energy(sigma->0) = -59.80663041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) : 0.2604232E+00 (-0.1141038E+00) number of electron 76.0000082 magnetization augmentation part 11.1283278 magnetization Broyden mixing: rms(total) = 0.41909E+00 rms(broyden)= 0.41903E+00 rms(prec ) = 0.45409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 1.0840 1.7772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7097.70620351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79690762 PAW double counting = 7745.40536917 -7758.35400556 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1203.81934459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54234180 eV energy without entropy = -59.55393816 energy(sigma->0) = -59.54620726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1138800E-01 (-0.1658627E-01) number of electron 76.0000082 magnetization augmentation part 11.1318248 magnetization Broyden mixing: rms(total) = 0.12025E+00 rms(broyden)= 0.12023E+00 rms(prec ) = 0.13642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 2.3085 1.1183 1.1183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7103.74960249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24778858 PAW double counting = 8508.98732457 -8521.24779901 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1198.90360053 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53095381 eV energy without entropy = -59.54255016 energy(sigma->0) = -59.53481926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7986946E-02 (-0.2107232E-02) number of electron 76.0000083 magnetization augmentation part 11.1293225 magnetization Broyden mixing: rms(total) = 0.35913E-01 rms(broyden)= 0.35848E-01 rms(prec ) = 0.42239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 2.3816 1.4788 0.9993 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7107.52428600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49980219 PAW double counting = 8743.85051639 -8755.87859590 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.62131252 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53894075 eV energy without entropy = -59.55053712 energy(sigma->0) = -59.54280621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.2111182E-02 (-0.4970686E-03) number of electron 76.0000083 magnetization augmentation part 11.1276286 magnetization Broyden mixing: rms(total) = 0.19355E-01 rms(broyden)= 0.19352E-01 rms(prec ) = 0.23791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 2.4165 1.8366 1.0115 1.0115 0.9990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7108.43286630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54108096 PAW double counting = 8730.42496706 -8742.43050410 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1194.77866464 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54105194 eV energy without entropy = -59.55264831 energy(sigma->0) = -59.54491739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.1693031E-02 (-0.1332306E-03) number of electron 76.0000082 magnetization augmentation part 11.1284980 magnetization Broyden mixing: rms(total) = 0.68658E-02 rms(broyden)= 0.68574E-02 rms(prec ) = 0.10911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.3649 2.2590 1.1445 1.0008 1.0225 1.0225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7108.88481329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55124081 PAW double counting = 8706.32858741 -8718.32404380 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1194.34865118 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54274497 eV energy without entropy = -59.55434134 energy(sigma->0) = -59.54661042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1309096E-02 (-0.2192327E-04) number of electron 76.0000083 magnetization augmentation part 11.1281371 magnetization Broyden mixing: rms(total) = 0.26791E-02 rms(broyden)= 0.26755E-02 rms(prec ) = 0.61944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 2.8147 2.4010 1.4920 1.0912 1.0022 0.9770 0.9770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7109.28416321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56274494 PAW double counting = 8693.62015875 -8705.61768473 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1193.96004490 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54405406 eV energy without entropy = -59.55565044 energy(sigma->0) = -59.54791952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1213860E-02 (-0.1391233E-04) number of electron 76.0000083 magnetization augmentation part 11.1279127 magnetization Broyden mixing: rms(total) = 0.20344E-02 rms(broyden)= 0.20340E-02 rms(prec ) = 0.39696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 2.7258 2.2258 2.0059 1.1656 1.0312 1.0312 0.9883 0.9883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7109.61081330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56928065 PAW double counting = 8687.51930045 -8699.51643646 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1193.64153436 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54526792 eV energy without entropy = -59.55686430 energy(sigma->0) = -59.54913338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.7441894E-03 (-0.6657702E-05) number of electron 76.0000083 magnetization augmentation part 11.1278369 magnetization Broyden mixing: rms(total) = 0.89654E-03 rms(broyden)= 0.89579E-03 rms(prec ) = 0.23875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 3.0864 2.3857 2.3857 1.3496 0.9812 0.9812 1.0713 1.0713 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7109.76384899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56977085 PAW double counting = 8692.07655656 -8704.07243255 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.49099308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54601211 eV energy without entropy = -59.55760849 energy(sigma->0) = -59.54987757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.4651965E-03 (-0.5136372E-05) number of electron 76.0000083 magnetization augmentation part 11.1278763 magnetization Broyden mixing: rms(total) = 0.62648E-03 rms(broyden)= 0.62484E-03 rms(prec ) = 0.13042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6686 3.9833 2.6285 2.2135 1.7809 0.9700 0.9700 1.1061 1.1061 1.0392 0.8884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7109.92415699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57024718 PAW double counting = 8692.31835829 -8704.31359831 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.33226258 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54647731 eV energy without entropy = -59.55807369 energy(sigma->0) = -59.55034277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1507484E-03 (-0.9905106E-06) number of electron 76.0000083 magnetization augmentation part 11.1278910 magnetization Broyden mixing: rms(total) = 0.34214E-03 rms(broyden)= 0.34175E-03 rms(prec ) = 0.77850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7194 4.7536 2.7788 2.3560 1.8875 0.9709 0.9709 1.1700 1.1700 1.0645 0.8955 0.8955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7109.98545306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57003256 PAW double counting = 8692.20663049 -8704.20205860 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.27071454 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54662806 eV energy without entropy = -59.55822444 energy(sigma->0) = -59.55049352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.9719527E-04 (-0.6395509E-06) number of electron 76.0000083 magnetization augmentation part 11.1278592 magnetization Broyden mixing: rms(total) = 0.25938E-03 rms(broyden)= 0.25919E-03 rms(prec ) = 0.49526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7957 5.7356 2.8385 2.4414 1.9329 1.5849 1.2862 0.9680 0.9680 1.0235 1.0235 0.9334 0.8127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7110.01484909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57019658 PAW double counting = 8692.68294671 -8704.67859460 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.24135996 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54672525 eV energy without entropy = -59.55832163 energy(sigma->0) = -59.55059071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.6819809E-04 (-0.4227481E-06) number of electron 76.0000083 magnetization augmentation part 11.1278453 magnetization Broyden mixing: rms(total) = 0.12161E-03 rms(broyden)= 0.12147E-03 rms(prec ) = 0.25029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8916 6.6970 3.1604 2.6183 2.3918 1.7118 0.9662 0.9662 1.1006 1.1006 1.1056 0.9872 0.9872 0.7980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7110.03104198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57035790 PAW double counting = 8692.37632372 -8704.37210967 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.22525852 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54679345 eV energy without entropy = -59.55838983 energy(sigma->0) = -59.55065891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.3150892E-04 (-0.1922051E-06) number of electron 76.0000083 magnetization augmentation part 11.1278519 magnetization Broyden mixing: rms(total) = 0.98298E-04 rms(broyden)= 0.98272E-04 rms(prec ) = 0.14968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9314 7.1288 3.4992 2.5863 2.1989 2.0103 1.3705 1.3705 0.9699 0.9699 1.0938 1.0938 1.0265 0.9043 0.8168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7110.03446970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57023056 PAW double counting = 8692.02569593 -8704.02147029 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.22174655 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54682496 eV energy without entropy = -59.55842134 energy(sigma->0) = -59.55069042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.1484345E-04 (-0.9610864E-07) number of electron 76.0000083 magnetization augmentation part 11.1278562 magnetization Broyden mixing: rms(total) = 0.51891E-04 rms(broyden)= 0.51822E-04 rms(prec ) = 0.80338E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9916 7.6927 3.9672 2.7866 2.4795 2.2057 1.6085 0.9680 0.9680 1.1281 1.1281 1.1574 1.0068 1.0068 0.9463 0.8240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1488.39083493 -Hartree energ DENC = -7110.03441326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57012144 PAW double counting = 8692.21852139 -8704.21413507 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.22186941 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54683980 eV energy without entropy = -59.55843618 energy(sigma->0) = -59.55070526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 479 total energy-change (2. order) :-0.4856546E-05 (-0.3741052E-07) number of electron 76.0000083 magnetization augmentation part 11.1278562 magnetization Free energy of the ion-electron system (eV) 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928.43519 1888.72810 -1328.77736 -256.03488 160.89053 -347.68364 Hartree 2630.57641 3763.42305 716.03676 -228.22758 142.45806 -322.23960 E(xc) -406.82883 -407.66195 -407.56105 -0.03373 0.00225 -0.05991 Local -4601.60749 -6781.25282 -487.69308 486.25327 -304.37093 684.65536 n-local -301.06634 -308.75628 -310.41579 1.39324 -0.35404 2.38940 augment 143.38655 157.42020 151.09719 -0.35323 0.29162 -4.17885 Kinetic 1574.91102 1651.76322 1633.61212 -3.09858 1.88524 -12.54583 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.1148460 -16.2578460 -13.6225721 -0.1014972 0.8027304 0.3369241 in kB -19.4101317 -26.0479524 -21.8257762 -0.1626164 1.2861164 0.5398122 external PRESSURE = -22.4279534 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice 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----------------------------------------------------------------------------------------------- -.207E+02 0.860E+00 0.489E+01 0.568E-13 -.284E-13 -.284E-13 0.207E+02 -.804E+00 -.489E+01 -.218E-03 0.524E-03 -.119E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.00349 7.54967 5.44036 -0.128892 -0.344330 0.087254 2.87892 4.26117 5.41120 -0.527698 -1.422148 0.625525 3.51165 5.86520 5.28153 0.393502 0.874095 -0.073406 3.12952 8.37249 4.08221 0.056451 -0.383453 0.255491 3.84264 8.34278 6.53641 -0.072297 -0.325163 -0.241836 1.47954 7.48492 5.88594 0.166919 0.007579 -0.058877 1.43679 4.45413 6.09440 0.544838 0.199353 -0.416868 3.63675 3.18250 6.36454 -0.177126 1.172125 -0.749297 4.89061 5.97111 4.78708 -0.515492 -0.230787 0.191939 2.68737 3.49635 4.01095 0.088170 0.546129 0.419519 5.29943 3.38175 3.86547 0.160583 -0.091745 0.027983 6.44732 3.36546 4.71264 0.011042 -0.001656 -0.067428 ----------------------------------------------------------------------------------- total drift: 0.016522 0.057042 -0.002561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5468446597 eV energy without entropy= -59.5584410380 energy(sigma->0) = -59.55071012 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.619 0.929 0.487 2.035 2 0.616 0.912 0.461 1.989 3 0.979 2.068 0.018 3.065 4 1.476 3.743 0.006 5.224 5 1.476 3.743 0.006 5.225 6 1.475 3.746 0.006 5.227 7 1.475 3.740 0.006 5.221 8 1.476 3.731 0.005 5.212 9 1.493 3.630 0.009 5.132 10 1.476 3.739 0.006 5.221 11 1.510 3.539 0.010 5.060 12 1.510 3.536 0.010 5.056 -------------------------------------------------- tot 15.58 37.06 1.03 53.67 total amount of memory used by VASP MPI-rank0 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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): 160.367 User time (sec): 159.012 System time (sec): 1.356 Elapsed time (sec): 160.486 Maximum memory used (kb): 906960. Average memory used (kb): N/A Minor page faults: 152156 Major page faults: 0 Voluntary context switches: 2258