vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:41:03 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 0.323 0.770 0.528- 4 1.58 5 1.58 6 1.58 3 1.82 2 0.330 0.302 0.545- 10 1.58 7 1.58 8 1.58 12 1.58 3 0.432 0.626 0.516- 9 1.43 11 1.45 1 1.82 4 0.323 0.852 0.393- 1 1.58 5 0.379 0.859 0.647- 1 1.58 6 0.179 0.716 0.563- 1 1.58 7 0.254 0.422 0.614- 2 1.58 8 0.301 0.172 0.631- 2 1.58 9 0.558 0.680 0.476- 3 1.43 10 0.276 0.283 0.398- 2 1.58 11 0.383 0.564 0.395- 3 1.45 12 0.486 0.326 0.541- 2 1.58 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) 0.323326620 0.770419160 0.528122980 0.329750180 0.302029850 0.545319050 0.432466200 0.625682190 0.516078430 0.322588890 0.851793980 0.392784930 0.378660040 0.858712050 0.646792280 0.179133980 0.716260220 0.563053940 0.254335620 0.422374130 0.614337600 0.300706870 0.171951720 0.630756440 0.558054260 0.680455280 0.476091360 0.276426630 0.282915560 0.398016060 0.382806920 0.563849790 0.394544310 0.486147500 0.326307830 0.541373380 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) 0.32332662 0.77041916 0.52812298 0.32975018 0.30202985 0.54531905 0.43246620 0.62568219 0.51607843 0.32258889 0.85179398 0.39278493 0.37866004 0.85871205 0.64679228 0.17913398 0.71626022 0.56305394 0.25433562 0.42237413 0.61433760 0.30070687 0.17195172 0.63075644 0.55805426 0.68045528 0.47609136 0.27642663 0.28291556 0.39801606 0.38280692 0.56384979 0.39454431 0.48614750 0.32630783 0.54137338 position of ions in cartesian coordinates (Angst): 3.23326620 7.70419160 5.28122980 3.29750180 3.02029850 5.45319050 4.32466200 6.25682190 5.16078430 3.22588890 8.51793980 3.92784930 3.78660040 8.58712050 6.46792280 1.79133980 7.16260220 5.63053940 2.54335620 4.22374130 6.14337600 3.00706870 1.71951720 6.30756440 5.58054260 6.80455280 4.76091360 2.76426630 2.82915560 3.98016060 3.82806920 5.63849790 3.94544310 4.86147500 3.26307830 5.41373380 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2274 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7980838E+03 (-0.2597208E+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 = 1870.21573275 -Hartree energ DENC = -7362.63622355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60880887 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01530942 eigenvalues EBANDS = -457.90311048 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.08376683 eV energy without entropy = 798.09907625 energy(sigma->0) = 798.08886997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6959232E+03 (-0.6789472E+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 = 1870.21573275 -Hartree energ DENC = -7362.63622355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60880887 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00177088 eigenvalues EBANDS = -1153.84342786 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.16052975 eV energy without entropy = 102.15875887 energy(sigma->0) = 102.15993946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1657192E+03 (-0.1653892E+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 = 1870.21573275 -Hartree energ DENC = -7362.63622355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60880887 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01311607 eigenvalues EBANDS = -1319.57396804 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.55866524 eV energy without entropy = -63.57178131 energy(sigma->0) = -63.56303727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4580466E+01 (-0.4563327E+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 = 1870.21573275 -Hartree energ DENC = -7362.63622355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60880887 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159775 eigenvalues EBANDS = -1324.15291582 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.13913135 eV energy without entropy = -68.15072910 energy(sigma->0) = -68.14299726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.5356977E-01 (-0.5344059E-01) number of electron 75.9999934 magnetization augmentation part 12.0586461 magnetization Broyden mixing: rms(total) = 0.19867E+01 rms(broyden)= 0.19822E+01 rms(prec ) = 0.22712E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7362.63622355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60880887 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1324.20648423 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.19270112 eV energy without entropy = -68.20429750 energy(sigma->0) = -68.19656658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.4567579E+01 (-0.1879117E+01) number of electron 75.9999935 magnetization augmentation part 11.2319494 magnetization Broyden mixing: rms(total) = 0.10975E+01 rms(broyden)= 0.10968E+01 rms(prec ) = 0.11473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7462.00348970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20809709 PAW double counting = 6586.21200015 -6600.94674899 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1224.05481387 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.62512236 eV energy without entropy = -63.63671877 energy(sigma->0) = -63.62898783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 955 total energy-change (2. order) : 0.1486870E+00 (-0.9015704E-01) number of electron 75.9999935 magnetization augmentation part 11.2017978 magnetization Broyden mixing: rms(total) = 0.39788E+00 rms(broyden)= 0.39785E+00 rms(prec ) = 0.43057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 1.0610 1.6203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7474.15922087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07940694 PAW double counting = 8113.70781639 -8127.09155364 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1213.97271713 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47643533 eV energy without entropy = -63.48803179 energy(sigma->0) = -63.48030082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1605033E-02 (-0.8896452E-02) number of electron 75.9999935 magnetization augmentation part 11.2045232 magnetization Broyden mixing: rms(total) = 0.13509E+00 rms(broyden)= 0.13509E+00 rms(prec ) = 0.15084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 2.3743 1.0881 1.0881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7480.82349105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52722852 PAW double counting = 8921.02132626 -8933.61704258 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1208.54268443 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47483030 eV energy without entropy = -63.48642673 energy(sigma->0) = -63.47869578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1049066E-01 (-0.1747421E-02) number of electron 75.9999935 magnetization augmentation part 11.1995099 magnetization Broyden mixing: rms(total) = 0.31851E-01 rms(broyden)= 0.31840E-01 rms(prec ) = 0.37986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.4376 1.6661 1.0111 1.0111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7486.35502435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87192893 PAW double counting = 9335.11942628 -9347.33046697 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1203.75101782 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48532095 eV energy without entropy = -63.49691739 energy(sigma->0) = -63.48918643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2138897E-02 (-0.4204452E-03) number of electron 75.9999935 magnetization augmentation part 11.1980721 magnetization Broyden mixing: rms(total) = 0.15089E-01 rms(broyden)= 0.15077E-01 rms(prec ) = 0.19276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 2.4814 1.8340 0.9685 0.9685 0.9530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7487.78286782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91951986 PAW double counting = 9301.79990197 -9313.98467478 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1202.39917206 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48745985 eV energy without entropy = -63.49905630 energy(sigma->0) = -63.49132533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9724623E-03 (-0.5245323E-04) number of electron 75.9999935 magnetization augmentation part 11.1986425 magnetization Broyden mixing: rms(total) = 0.72703E-02 rms(broyden)= 0.72677E-02 rms(prec ) = 0.11218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.5470 2.1121 1.1634 1.1634 1.0142 0.8155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7488.14199368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92378568 PAW double counting = 9284.78519255 -9296.96374724 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.05150260 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48843231 eV energy without entropy = -63.50002876 energy(sigma->0) = -63.49229779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1433948E-02 (-0.3305384E-04) number of electron 75.9999935 magnetization augmentation part 11.1991707 magnetization Broyden mixing: rms(total) = 0.33012E-02 rms(broyden)= 0.32982E-02 rms(prec ) = 0.64178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 2.7534 2.4275 1.4962 0.9888 0.9888 0.9370 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7488.68713588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92933463 PAW double counting = 9261.94563417 -9274.12451229 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.51301988 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48986626 eV energy without entropy = -63.50146270 energy(sigma->0) = -63.49373174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.8987823E-03 (-0.1352881E-04) number of electron 75.9999935 magnetization augmentation part 11.1987756 magnetization Broyden mixing: rms(total) = 0.30873E-02 rms(broyden)= 0.30865E-02 rms(prec ) = 0.45732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5435 2.8790 2.4080 1.9765 1.1288 1.1288 1.0335 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7489.14356755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93685476 PAW double counting = 9255.76219909 -9267.94390939 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.06217493 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49076504 eV energy without entropy = -63.50236149 energy(sigma->0) = -63.49463052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 789 total energy-change (2. order) :-0.6609960E-03 (-0.8843768E-05) number of electron 75.9999935 magnetization augmentation part 11.1981477 magnetization Broyden mixing: rms(total) = 0.12830E-02 rms(broyden)= 0.12822E-02 rms(prec ) = 0.24375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5883 3.3047 2.5229 2.1999 1.3745 1.0409 1.0409 0.8861 0.9625 0.9625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7489.50283064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94238818 PAW double counting = 9262.87628467 -9275.05793340 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.70916783 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49142604 eV energy without entropy = -63.50302248 energy(sigma->0) = -63.49529152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 742 total energy-change (2. order) :-0.2881503E-03 (-0.2645876E-05) number of electron 75.9999935 magnetization augmentation part 11.1985030 magnetization Broyden mixing: rms(total) = 0.55211E-03 rms(broyden)= 0.55124E-03 rms(prec ) = 0.13223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7002 4.2619 2.6757 2.2246 1.7333 1.1522 1.0660 1.0660 0.9450 0.9387 0.9387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7489.64263043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94033252 PAW double counting = 9264.18052518 -9276.35949983 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.57027461 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49171419 eV energy without entropy = -63.50331063 energy(sigma->0) = -63.49557967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.2094149E-03 (-0.1347564E-05) number of electron 75.9999935 magnetization augmentation part 11.1985265 magnetization Broyden mixing: rms(total) = 0.41238E-03 rms(broyden)= 0.41204E-03 rms(prec ) = 0.79164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7936 5.1755 2.7384 2.4436 1.7741 1.3387 1.3387 1.0497 1.0497 0.9518 0.9518 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7489.77347153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94083239 PAW double counting = 9264.84319233 -9277.02238606 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.43992371 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49192360 eV energy without entropy = -63.50352005 energy(sigma->0) = -63.49578909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1281207E-03 (-0.7472285E-06) number of electron 75.9999935 magnetization augmentation part 11.1984638 magnetization Broyden mixing: rms(total) = 0.28526E-03 rms(broyden)= 0.28516E-03 rms(prec ) = 0.46127E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8764 6.1102 2.9320 2.4755 2.1862 1.6018 1.1123 1.1123 0.9303 0.9303 0.9182 1.1042 1.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7489.83623004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94182325 PAW double counting = 9265.05750684 -9277.23705310 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.37793166 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49205173 eV energy without entropy = -63.50364817 energy(sigma->0) = -63.49591721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.5650010E-04 (-0.3074730E-06) number of electron 75.9999935 magnetization augmentation part 11.1984783 magnetization Broyden mixing: rms(total) = 0.11362E-03 rms(broyden)= 0.11355E-03 rms(prec ) = 0.22555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9425 6.6741 3.2671 2.6308 2.4181 1.6482 1.3174 1.3174 1.0645 1.0645 0.9384 0.9384 1.0424 0.9317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7489.85174446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94158842 PAW double counting = 9264.27464101 -9276.45423436 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.36219182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49210823 eV energy without entropy = -63.50370467 energy(sigma->0) = -63.49597371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.3221934E-04 (-0.1928532E-06) number of electron 75.9999935 magnetization augmentation part 11.1985055 magnetization Broyden mixing: rms(total) = 0.12943E-03 rms(broyden)= 0.12936E-03 rms(prec ) = 0.16385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9425 7.0065 3.7362 2.6620 2.3449 1.9417 1.3999 1.0976 1.0976 0.9339 0.9339 1.0817 1.0817 0.9711 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7489.85433396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94131166 PAW double counting = 9264.01684294 -9276.19624058 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.35955348 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49214044 eV energy without entropy = -63.50373689 energy(sigma->0) = -63.49600593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.6337576E-05 (-0.4406371E-07) number of electron 75.9999935 magnetization augmentation part 11.1985055 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.21573275 -Hartree energ DENC = -7489.85837311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94143957 PAW double counting = 9264.16882874 -9276.34823161 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.35564335 atomic energy EATOM = 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150.07228 -3.27630 -1.62193 0.03289 Kinetic 1609.08568 1642.64046 1615.16878 -25.09850 -15.97351 0.77898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7223767 -9.8725459 -10.6532339 0.4006539 0.0337250 0.1605119 in kB -17.1791489 -15.8175692 -17.0683699 0.6419187 0.0540334 0.2571685 external PRESSURE = -16.6883627 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 ----------------------------------------------------------------------------------------------- 0.258E+02 -.383E+02 -.223E+02 -.248E+02 0.376E+02 0.221E+02 -.955E+00 0.813E+00 0.247E+00 0.180E-03 -.980E-04 0.154E-04 0.143E+02 0.558E+02 -.223E+02 -.143E+02 -.561E+02 0.224E+02 0.269E+00 0.287E+00 -.177E-01 -.248E-03 -.507E-05 -.996E-04 -.628E+02 0.346E+02 -.191E+03 0.594E+02 -.533E+02 0.224E+03 0.351E+01 0.187E+02 -.331E+02 -.112E-03 0.158E-03 0.285E-03 0.589E+02 -.218E+03 0.342E+03 -.590E+02 0.244E+03 -.386E+03 0.730E-01 -.259E+02 0.437E+02 0.925E-04 0.215E-04 0.312E-03 -.106E+03 -.174E+03 -.328E+03 0.124E+03 0.203E+03 0.366E+03 -.176E+02 -.288E+02 -.383E+02 -.261E-04 -.359E-03 -.384E-03 0.409E+03 -.134E+01 -.109E+03 -.455E+03 -.163E+02 0.121E+03 0.466E+02 0.177E+02 -.115E+02 0.526E-03 0.114E-03 -.103E-03 0.254E+03 -.703E+02 -.264E+03 -.278E+03 0.108E+03 0.286E+03 0.242E+02 -.379E+02 -.221E+02 0.121E-03 -.956E-05 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3.29750 3.02030 5.45319 0.225352 -0.071324 0.028767 4.32466 6.25682 5.16078 0.077229 -0.018110 -0.071213 3.22589 8.51794 3.92785 -0.067168 0.082475 -0.017390 3.78660 8.58712 6.46792 0.038104 -0.007958 0.014833 1.79134 7.16260 5.63054 0.034174 0.018902 -0.053928 2.54336 4.22374 6.14338 -0.081195 0.079158 0.092381 3.00707 1.71952 6.30756 -0.028276 -0.120266 -0.045491 5.58054 6.80455 4.76091 -0.055037 0.040358 0.027218 2.76427 2.82916 3.98016 -0.087971 -0.081517 -0.082656 3.82807 5.63850 3.94544 0.021494 0.053787 0.057965 4.86148 3.26308 5.41373 -0.087910 -0.033115 0.055017 ----------------------------------------------------------------------------------- total drift: 0.006483 0.007615 -0.004421 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4921467825 eV energy without entropy= -63.5037432262 energy(sigma->0) = -63.49601226 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.638 0.946 0.492 2.076 2 0.614 0.961 0.562 2.137 3 1.063 1.835 0.038 2.935 4 1.476 3.747 0.006 5.229 5 1.476 3.746 0.006 5.229 6 1.476 3.746 0.006 5.228 7 1.474 3.754 0.006 5.235 8 1.474 3.752 0.006 5.232 9 1.494 3.642 0.011 5.147 10 1.475 3.752 0.006 5.233 11 1.494 3.642 0.010 5.146 12 1.475 3.750 0.006 5.231 -------------------------------------------------- tot 15.63 37.27 1.16 54.06 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 174.093 User time (sec): 173.193 System time (sec): 0.900 Elapsed time (sec): 174.832 Maximum memory used (kb): 905284. Average memory used (kb): N/A Minor page faults: 165767 Major page faults: 0 Voluntary context switches: 5180