./iterations/neb0_image01_iter95_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 04:22:44 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 0.300 0.751 0.544- 5 1.58 4 1.59 6 1.59 3 1.73 2 0.284 0.429 0.540- 8 1.58 7 1.58 10 1.59 3 1.73 3 0.354 0.588 0.531- 9 1.44 1 1.73 2 1.73 4 0.316 0.830 0.407- 1 1.59 5 0.384 0.830 0.653- 1 1.58 6 0.147 0.744 0.584- 1 1.59 7 0.147 0.452 0.614- 2 1.58 8 0.376 0.330 0.622- 2 1.58 9 0.493 0.589 0.495- 3 1.44 10 0.257 0.364 0.398- 2 1.59 11 0.533 0.337 0.380- 12 1.42 12 0.633 0.329 0.481- 11 1.42 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) 0.299985910 0.751183730 0.543612940 0.284431030 0.429212890 0.539963260 0.353799180 0.587542100 0.531038920 0.316342100 0.829561190 0.406688360 0.383590150 0.829950740 0.652775890 0.146834220 0.744264730 0.584307270 0.146620560 0.451915820 0.613746550 0.376401100 0.330338750 0.621692360 0.493064450 0.589037680 0.494672220 0.256533780 0.363731540 0.398271610 0.533392600 0.336884330 0.379803590 0.633408690 0.329128290 0.480697720 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) 0.29998591 0.75118373 0.54361294 0.28443103 0.42921289 0.53996326 0.35379918 0.58754210 0.53103892 0.31634210 0.82956119 0.40668836 0.38359015 0.82995074 0.65277589 0.14683422 0.74426473 0.58430727 0.14662056 0.45191582 0.61374655 0.37640110 0.33033875 0.62169236 0.49306445 0.58903768 0.49467222 0.25653378 0.36373154 0.39827161 0.53339260 0.33688433 0.37980359 0.63340869 0.32912829 0.48069772 position of ions in cartesian coordinates (Angst): 2.99985910 7.51183730 5.43612940 2.84431030 4.29212890 5.39963260 3.53799180 5.87542100 5.31038920 3.16342100 8.29561190 4.06688360 3.83590150 8.29950740 6.52775890 1.46834220 7.44264730 5.84307270 1.46620560 4.51915820 6.13746550 3.76401100 3.30338750 6.21692360 4.93064450 5.89037680 4.94672220 2.56533780 3.63731540 3.98271610 5.33392600 3.36884330 3.79803590 6.33408690 3.29128290 4.80697720 -------------------------------------------------------------------------------------------------------- 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 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. 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 2294 Maximum index for augmentation-charges 4056 (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) : 0.8031120E+03 (-0.2579295E+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 = 1601.57030058 -Hartree energ DENC = -7103.32945480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41480118 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00820488 eigenvalues EBANDS = -443.36568404 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.11203645 eV energy without entropy = 803.10383157 energy(sigma->0) = 803.10930149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6958668E+03 (-0.6798095E+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 = 1601.57030058 -Hartree energ DENC = -7103.32945480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41480118 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00163147 eigenvalues EBANDS = -1139.22266872 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.24521541 eV energy without entropy = 107.24684688 energy(sigma->0) = 107.24575924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.1671003E+03 (-0.1662355E+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 = 1601.57030058 -Hartree energ DENC = -7103.32945480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41480118 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00527897 eigenvalues EBANDS = -1306.32986172 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.85506715 eV energy without entropy = -59.86034612 energy(sigma->0) = -59.85682680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5160506E+01 (-0.5140910E+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 = 1601.57030058 -Hartree energ DENC = -7103.32945480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41480118 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02040434 eigenvalues EBANDS = -1311.50549280 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.01557285 eV energy without entropy = -65.03597719 energy(sigma->0) = -65.02237430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.6145417E-01 (-0.6131829E-01) number of electron 75.9999875 magnetization augmentation part 11.8911521 magnetization Broyden mixing: rms(total) = 0.20643E+01 rms(broyden)= 0.20550E+01 rms(prec ) = 0.23481E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7103.32945480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41480118 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02042208 eigenvalues EBANDS = -1311.56696470 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.07702702 eV energy without entropy = -65.09744909 energy(sigma->0) = -65.08383438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5086873E+01 (-0.1767360E+01) number of electron 75.9999885 magnetization augmentation part 11.2050764 magnetization Broyden mixing: rms(total) = 0.11015E+01 rms(broyden)= 0.11008E+01 rms(prec ) = 0.11625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 1.3582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7191.34487052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32510924 PAW double counting = 6529.23103392 -6543.36693329 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1222.14889402 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.99015403 eV energy without entropy = -60.00175030 energy(sigma->0) = -59.99401946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.2817589E+00 (-0.1025317E+00) number of electron 75.9999885 magnetization augmentation part 11.1581195 magnetization Broyden mixing: rms(total) = 0.41674E+00 rms(broyden)= 0.41666E+00 rms(prec ) = 0.45048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 1.0739 1.7499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7206.25392948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38700621 PAW double counting = 8065.11713037 -8078.22774837 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1209.04525460 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70839508 eV energy without entropy = -59.71999151 energy(sigma->0) = -59.71226056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1132397E-01 (-0.1514311E-01) number of electron 75.9999885 magnetization augmentation part 11.1586016 magnetization Broyden mixing: rms(total) = 0.13134E+00 rms(broyden)= 0.13132E+00 rms(prec ) = 0.14718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 2.3416 1.1300 1.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7213.36825664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86016053 PAW double counting = 8878.19510876 -8890.68091892 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1203.01756563 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69707111 eV energy without entropy = -59.70866753 energy(sigma->0) = -59.70093659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.8828592E-02 (-0.2208480E-02) number of electron 75.9999885 magnetization augmentation part 11.1595538 magnetization Broyden mixing: rms(total) = 0.34504E-01 rms(broyden)= 0.34429E-01 rms(prec ) = 0.41085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 2.4094 1.4400 1.0235 0.8538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7217.88362516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13148498 PAW double counting = 9175.40024356 -9187.61795930 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1199.05044459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70589971 eV energy without entropy = -59.71749614 energy(sigma->0) = -59.70976518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1675667E-02 (-0.4351958E-03) number of electron 75.9999885 magnetization augmentation part 11.1576127 magnetization Broyden mixing: rms(total) = 0.19238E-01 rms(broyden)= 0.19236E-01 rms(prec ) = 0.23916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 2.4196 1.7981 1.0172 1.0172 0.9868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7219.04922350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17825418 PAW double counting = 9164.09747810 -9176.29653424 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1197.95195071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70757537 eV energy without entropy = -59.71917181 energy(sigma->0) = -59.71144085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1766446E-02 (-0.1589861E-03) number of electron 75.9999885 magnetization augmentation part 11.1574957 magnetization Broyden mixing: rms(total) = 0.69630E-02 rms(broyden)= 0.69482E-02 rms(prec ) = 0.11195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 2.3252 2.3252 1.1722 1.0157 1.0183 1.0183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7219.82871992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19474752 PAW double counting = 9134.82461825 -9147.01636659 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1197.19802187 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70934182 eV energy without entropy = -59.72093825 energy(sigma->0) = -59.71320730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1341696E-02 (-0.3281726E-04) number of electron 75.9999885 magnetization augmentation part 11.1574703 magnetization Broyden mixing: rms(total) = 0.27036E-02 rms(broyden)= 0.26990E-02 rms(prec ) = 0.62424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5672 2.9181 2.4689 1.5130 1.1132 0.9935 0.9817 0.9817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7220.41157532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20720801 PAW double counting = 9122.47111267 -9134.66152601 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1196.63030366 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71068351 eV energy without entropy = -59.72227995 energy(sigma->0) = -59.71454899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1251127E-02 (-0.1348410E-04) number of electron 75.9999885 magnetization augmentation part 11.1572179 magnetization Broyden mixing: rms(total) = 0.23679E-02 rms(broyden)= 0.23673E-02 rms(prec ) = 0.40824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5166 2.7457 2.3839 1.8775 1.1213 1.0195 1.0195 0.9829 0.9829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7220.98082816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21729747 PAW double counting = 9115.51072091 -9127.70112453 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.07240113 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71193464 eV energy without entropy = -59.72353108 energy(sigma->0) = -59.71580012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6287935E-03 (-0.4620141E-05) number of electron 75.9999885 magnetization augmentation part 11.1571214 magnetization Broyden mixing: rms(total) = 0.95125E-03 rms(broyden)= 0.95084E-03 rms(prec ) = 0.25331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5954 3.2020 2.4544 2.2622 1.3971 0.9723 0.9723 1.0843 1.0843 0.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7221.20445098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21936518 PAW double counting = 9120.98711769 -9133.17674769 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.85224845 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71256343 eV energy without entropy = -59.72415987 energy(sigma->0) = -59.71642891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5585396E-03 (-0.5797848E-05) number of electron 75.9999885 magnetization augmentation part 11.1572093 magnetization Broyden mixing: rms(total) = 0.63821E-03 rms(broyden)= 0.63708E-03 rms(prec ) = 0.12796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6770 4.0570 2.6242 2.3016 1.7636 0.9675 0.9675 1.0682 1.0682 1.0548 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7221.52312469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22123602 PAW double counting = 9121.61983620 -9133.80846326 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.53700704 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71312197 eV energy without entropy = -59.72471841 energy(sigma->0) = -59.71698745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1361279E-03 (-0.1110899E-05) number of electron 75.9999885 magnetization augmentation part 11.1572017 magnetization Broyden mixing: rms(total) = 0.37395E-03 rms(broyden)= 0.37370E-03 rms(prec ) = 0.79283E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7717 5.1364 2.8692 2.4365 1.8667 0.9659 0.9659 1.1928 1.1928 1.0966 0.9335 0.8326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7221.61764070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22152957 PAW double counting = 9121.73158128 -9133.92039043 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.44273862 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71325810 eV energy without entropy = -59.72485454 energy(sigma->0) = -59.71712358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1061705E-03 (-0.7354657E-06) number of electron 75.9999885 magnetization augmentation part 11.1571622 magnetization Broyden mixing: rms(total) = 0.28801E-03 rms(broyden)= 0.28780E-03 rms(prec ) = 0.49402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7902 5.7027 2.8079 2.4027 2.0251 1.3502 1.3502 0.9653 0.9653 0.9991 0.9991 0.9033 1.0108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7221.66614383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22177679 PAW double counting = 9122.12134527 -9134.31043257 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.39431074 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71336427 eV energy without entropy = -59.72496071 energy(sigma->0) = -59.71722975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.6038549E-04 (-0.2789209E-06) number of electron 75.9999885 magnetization augmentation part 11.1571572 magnetization Broyden mixing: rms(total) = 0.10463E-03 rms(broyden)= 0.10457E-03 rms(prec ) = 0.25732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9354 6.7465 3.2989 2.7070 2.4791 1.7296 0.9656 0.9656 1.2118 1.2118 1.0769 0.9759 0.9759 0.8162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7221.67945583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22177352 PAW double counting = 9121.41478128 -9133.60396362 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.38096081 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71342466 eV energy without entropy = -59.72502110 energy(sigma->0) = -59.71729014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 547 total energy-change (2. order) :-0.3860366E-04 (-0.2488977E-06) number of electron 75.9999885 magnetization augmentation part 11.1571638 magnetization Broyden mixing: rms(total) = 0.11537E-03 rms(broyden)= 0.11532E-03 rms(prec ) = 0.15371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9174 7.0494 3.6273 2.6216 2.3679 1.8709 1.2368 1.2368 0.9690 0.9690 1.0815 1.0815 1.0356 0.8745 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7221.68610005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22161383 PAW double counting = 9121.15958220 -9133.34869085 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.37426919 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71346326 eV energy without entropy = -59.72505970 energy(sigma->0) = -59.71732874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8778248E-05 (-0.5549323E-07) number of electron 75.9999885 magnetization augmentation part 11.1571638 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1601.57030058 -Hartree energ DENC = -7221.68766659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22162531 PAW double counting = 9121.44241496 -9133.63146670 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.37277982 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71347204 eV energy without entropy = -59.72506848 energy(sigma->0) = -59.71733752 -------------------------------------------------------------------------------------------------------- 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 -95.6800 2 -95.7030 3 -75.1116 4 -85.6619 5 -85.6641 6 -85.8103 7 -85.8241 8 -85.7477 9 -86.1687 10 -85.7014 11 -87.2789 12 -87.1883 E-fermi : -6.3930 XC(G=0): -2.2105 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0440 2.00000 2 -30.6290 2.00000 3 -30.4060 2.00000 4 -30.3231 2.00000 5 -29.7897 2.00000 6 -29.7264 2.00000 7 -29.6794 2.00000 8 -29.6085 2.00000 9 -26.8914 2.00000 10 -20.6401 2.00000 11 -14.6960 2.00000 12 -14.5407 2.00000 13 -13.9547 2.00000 14 -12.9866 2.00000 15 -12.6072 2.00000 16 -12.1702 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157.93400 149.51223 0.56388 0.46962 -5.06351 Kinetic 1581.26059 1659.78029 1629.08972 2.89417 1.84850 -19.72367 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7980844 -11.7643841 -10.7707306 -0.4969105 0.1141681 0.1407177 in kB -15.6982686 -18.8486295 -17.2566205 -0.7961387 0.1829175 0.2254548 external PRESSURE = -17.2678395 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 ----------------------------------------------------------------------------------------------- 0.185E+02 -.519E+02 -.834E+01 -.184E+02 0.502E+02 0.832E+01 -.833E-01 0.154E+01 0.281E-01 0.429E-04 -.484E-04 -.331E-04 0.502E+02 0.233E+02 -.184E+02 -.504E+02 -.219E+02 0.189E+02 0.271E+00 -.114E+01 -.656E+00 -.253E-05 0.834E-04 -.103E-03 0.674E+02 -.324E+02 -.364E+02 -.804E+02 0.322E+02 0.420E+02 0.128E+02 0.262E+00 -.557E+01 -.199E-03 0.413E-04 -.314E-05 0.475E+01 -.224E+03 0.333E+03 0.454E+00 0.249E+03 -.376E+03 -.520E+01 -.246E+02 0.430E+02 0.185E-04 -.862E-04 0.213E-03 -.164E+03 -.224E+03 -.296E+03 0.191E+03 0.249E+03 0.330E+03 -.265E+02 -.247E+02 -.344E+02 -.151E-04 -.240E-03 -.379E-03 0.374E+03 -.122E+03 -.108E+03 -.422E+03 0.120E+03 0.121E+03 0.483E+02 0.190E+01 -.130E+02 0.364E-03 -.475E-03 -.142E-03 0.361E+03 0.661E+02 -.209E+03 -.405E+03 -.591E+02 0.233E+03 0.438E+02 -.698E+01 -.236E+02 0.123E-03 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0.008046 2.84431 4.29213 5.39963 0.148395 0.251183 -0.085302 3.53799 5.87542 5.31039 -0.182378 0.052087 0.071230 3.16342 8.29561 4.06688 0.003304 -0.024069 0.023878 3.83590 8.29951 6.52776 -0.029066 0.003678 -0.001737 1.46834 7.44265 5.84307 0.060853 0.038956 -0.023406 1.46621 4.51916 6.13747 -0.223486 -0.026792 0.077503 3.76401 3.30339 6.21692 0.070720 -0.066128 0.106386 4.93064 5.89038 4.94672 0.025605 -0.039435 -0.029196 2.56534 3.63732 3.98272 -0.023432 -0.006341 -0.049655 5.33393 3.36884 3.79804 0.068260 -0.069843 -0.072566 6.33409 3.29128 4.80698 0.082842 -0.029499 -0.025180 ----------------------------------------------------------------------------------- total drift: 0.009937 0.012760 0.015842 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.7134720397 eV energy without entropy= -59.7250684787 energy(sigma->0) = -59.71733752 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.956 0.508 2.089 2 0.626 0.960 0.514 2.100 3 0.975 2.100 0.020 3.095 4 1.475 3.748 0.006 5.229 5 1.475 3.749 0.006 5.230 6 1.475 3.748 0.006 5.229 7 1.475 3.751 0.006 5.232 8 1.475 3.751 0.006 5.233 9 1.491 3.641 0.010 5.143 10 1.475 3.750 0.006 5.230 11 1.509 3.541 0.011 5.061 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.23 1.11 53.93 total amount of memory used by VASP MPI-rank0 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. 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): 170.258 User time (sec): 169.382 System time (sec): 0.876 Elapsed time (sec): 170.718 Maximum memory used (kb): 910552. Average memory used (kb): N/A Minor page faults: 161647 Major page faults: 0 Voluntary context switches: 3898