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 04:33:09 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 0.317 0.766 0.532- 4 1.58 5 1.58 6 1.58 3 1.82 2 0.337 0.308 0.536- 8 1.59 10 1.59 12 1.59 7 1.59 3 0.428 0.622 0.526- 9 1.43 11 1.45 1 1.82 4 0.318 0.843 0.394- 1 1.58 5 0.371 0.857 0.649- 1 1.58 6 0.171 0.717 0.566- 1 1.58 7 0.253 0.431 0.592- 2 1.59 8 0.333 0.196 0.647- 2 1.59 9 0.552 0.684 0.492- 3 1.43 10 0.264 0.261 0.403- 2 1.59 11 0.389 0.557 0.403- 3 1.45 12 0.491 0.331 0.507- 2 1.59 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.317054600 0.766400940 0.531747140 0.336886600 0.308071780 0.535643230 0.428225180 0.622140200 0.526480820 0.318449190 0.842723390 0.393796810 0.371263790 0.856537920 0.649418060 0.170801190 0.717240340 0.565905840 0.253017890 0.431068250 0.591742550 0.332563610 0.195650600 0.647387900 0.551999420 0.684291210 0.491578460 0.263514290 0.260732720 0.403243450 0.389314040 0.556863240 0.403487980 0.491313940 0.331031170 0.506838550 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) 0.31705460 0.76640094 0.53174714 0.33688660 0.30807178 0.53564323 0.42822518 0.62214020 0.52648082 0.31844919 0.84272339 0.39379681 0.37126379 0.85653792 0.64941806 0.17080119 0.71724034 0.56590584 0.25301789 0.43106825 0.59174255 0.33256361 0.19565060 0.64738790 0.55199942 0.68429121 0.49157846 0.26351429 0.26073272 0.40324345 0.38931404 0.55686324 0.40348798 0.49131394 0.33103117 0.50683855 position of ions in cartesian coordinates (Angst): 3.17054600 7.66400940 5.31747140 3.36886600 3.08071780 5.35643230 4.28225180 6.22140200 5.26480820 3.18449190 8.42723390 3.93796810 3.71263790 8.56537920 6.49418060 1.70801190 7.17240340 5.65905840 2.53017890 4.31068250 5.91742550 3.32563610 1.95650600 6.47387900 5.51999420 6.84291210 4.91578460 2.63514290 2.60732720 4.03243450 3.89314040 5.56863240 4.03487980 4.91313940 3.31031170 5.06838550 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2283 Maximum index for augmentation-charges 4059 (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 : 920 total energy-change (2. order) : 0.7913493E+03 (-0.2603910E+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 = 1927.89495845 -Hartree energ DENC = -7421.11711736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66775515 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00476524 eigenvalues EBANDS = -463.90540654 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.34929311 eV energy without entropy = 791.35405835 energy(sigma->0) = 791.35088152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6915972E+03 (-0.6756682E+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 = 1927.89495845 -Hartree energ DENC = -7421.11711736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66775515 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00286398 eigenvalues EBANDS = -1155.51024412 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.75208475 eV energy without entropy = 99.74922077 energy(sigma->0) = 99.75113009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.1630101E+03 (-0.1624912E+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 = 1927.89495845 -Hartree energ DENC = -7421.11711736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66775515 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00406721 eigenvalues EBANDS = -1318.52156721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25803511 eV energy without entropy = -63.26210232 energy(sigma->0) = -63.25939085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.4759971E+01 (-0.4749504E+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 = 1927.89495845 -Hartree energ DENC = -7421.11711736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66775515 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164506 eigenvalues EBANDS = -1323.28911605 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.01800610 eV energy without entropy = -68.02965116 energy(sigma->0) = -68.02188779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.6689805E-01 (-0.6667755E-01) number of electron 76.0000001 magnetization augmentation part 12.0598723 magnetization Broyden mixing: rms(total) = 0.19755E+01 rms(broyden)= 0.19710E+01 rms(prec ) = 0.22630E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7421.11711736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66775515 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1323.35596548 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.08490415 eV energy without entropy = -68.09650059 energy(sigma->0) = -68.08876963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) : 0.4601865E+01 (-0.1883529E+01) number of electron 76.0000000 magnetization augmentation part 11.2289180 magnetization Broyden mixing: rms(total) = 0.10873E+01 rms(broyden)= 0.10866E+01 rms(prec ) = 0.11375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 1.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7520.18316267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26310056 PAW double counting = 6568.39020521 -6583.12446614 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1223.46777430 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48303874 eV energy without entropy = -63.49463511 energy(sigma->0) = -63.48690420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 889 total energy-change (2. order) : 0.1482441E+00 (-0.9281552E-01) number of electron 75.9999999 magnetization augmentation part 11.2011798 magnetization Broyden mixing: rms(total) = 0.39809E+00 rms(broyden)= 0.39806E+00 rms(prec ) = 0.43119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 1.0603 1.6124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7531.95648669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11889484 PAW double counting = 8056.39916993 -8069.76771417 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1213.76771721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.33479464 eV energy without entropy = -63.34639106 energy(sigma->0) = -63.33866011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3467556E-02 (-0.8707278E-02) number of electron 75.9999999 magnetization augmentation part 11.2022372 magnetization Broyden mixing: rms(total) = 0.13722E+00 rms(broyden)= 0.13721E+00 rms(prec ) = 0.15305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 2.3757 1.0632 1.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7538.45682382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56470783 PAW double counting = 8843.46507887 -8856.05242065 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1208.49092796 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.33132709 eV energy without entropy = -63.34292349 energy(sigma->0) = -63.33519255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1056729E-01 (-0.1820783E-02) number of electron 75.9999999 magnetization augmentation part 11.1982587 magnetization Broyden mixing: rms(total) = 0.32618E-01 rms(broyden)= 0.32606E-01 rms(prec ) = 0.38840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 2.4215 1.6695 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7543.69092460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90017166 PAW double counting = 9255.22768341 -9267.41879529 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1203.99908820 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34189437 eV energy without entropy = -63.35349078 energy(sigma->0) = -63.34575984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2079238E-02 (-0.5140131E-03) number of electron 75.9999999 magnetization augmentation part 11.1959460 magnetization Broyden mixing: rms(total) = 0.15629E-01 rms(broyden)= 0.15617E-01 rms(prec ) = 0.19887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 2.4741 1.8283 0.9699 0.9699 0.9533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7545.08342689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95099409 PAW double counting = 9218.36285912 -9230.53216378 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1202.68129482 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34397361 eV energy without entropy = -63.35557003 energy(sigma->0) = -63.34783908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.9261538E-03 (-0.6275502E-04) number of electron 75.9999999 magnetization augmentation part 11.1969002 magnetization Broyden mixing: rms(total) = 0.75373E-02 rms(broyden)= 0.75345E-02 rms(prec ) = 0.11498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 2.5322 2.0615 1.1584 1.1584 1.0041 0.8261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7545.34720058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95327317 PAW double counting = 9202.98789602 -9215.14794820 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1202.42997883 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34489977 eV energy without entropy = -63.35649618 energy(sigma->0) = -63.34876524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1376288E-02 (-0.3645747E-04) number of electron 75.9999999 magnetization augmentation part 11.1974871 magnetization Broyden mixing: rms(total) = 0.31945E-02 rms(broyden)= 0.31913E-02 rms(prec ) = 0.65485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4872 2.7366 2.3903 1.4592 1.0037 1.0037 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7545.78190577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95830923 PAW double counting = 9181.95637646 -9194.11615461 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1202.00196001 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34627605 eV energy without entropy = -63.35787246 energy(sigma->0) = -63.35014152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.9718343E-03 (-0.1343194E-04) number of electron 75.9999999 magnetization augmentation part 11.1971014 magnetization Broyden mixing: rms(total) = 0.31739E-02 rms(broyden)= 0.31733E-02 rms(prec ) = 0.47207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 2.9050 2.4146 1.8888 1.1249 1.1249 1.0063 0.9105 0.9105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7546.17171362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96538106 PAW double counting = 9173.99987868 -9186.16257802 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.61727464 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34724789 eV energy without entropy = -63.35884430 energy(sigma->0) = -63.35111336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) :-0.7618274E-03 (-0.1390115E-04) number of electron 75.9999999 magnetization augmentation part 11.1963524 magnetization Broyden mixing: rms(total) = 0.15868E-02 rms(broyden)= 0.15857E-02 rms(prec ) = 0.26731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5787 3.2799 2.4787 2.2405 1.3190 1.0402 1.0402 0.8759 0.9669 0.9669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7546.47837494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97060363 PAW double counting = 9180.12250402 -9192.28617013 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.31563094 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34800971 eV energy without entropy = -63.35960613 energy(sigma->0) = -63.35187519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 755 total energy-change (2. order) :-0.3145703E-03 (-0.3194079E-05) number of electron 75.9999999 magnetization augmentation part 11.1967726 magnetization Broyden mixing: rms(total) = 0.60368E-03 rms(broyden)= 0.60274E-03 rms(prec ) = 0.13713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6683 4.0932 2.6678 2.2146 1.6015 1.1713 1.0555 1.0555 0.9404 0.9415 0.9415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7546.56896466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96796163 PAW double counting = 9182.36880783 -9194.52966040 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.22552733 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34832429 eV energy without entropy = -63.35992070 energy(sigma->0) = -63.35218976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.1919697E-03 (-0.1583699E-05) number of electron 75.9999999 magnetization augmentation part 11.1967990 magnetization Broyden mixing: rms(total) = 0.43705E-03 rms(broyden)= 0.43656E-03 rms(prec ) = 0.85289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7477 4.8733 2.6783 2.3362 1.9442 1.1928 1.1928 1.0951 1.0951 0.9447 0.9447 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7546.66528514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96803999 PAW double counting = 9182.84002183 -9195.00131840 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.12903319 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34851625 eV energy without entropy = -63.36011267 energy(sigma->0) = -63.35238173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1221978E-03 (-0.7656124E-06) number of electron 75.9999999 magnetization augmentation part 11.1968002 magnetization Broyden mixing: rms(total) = 0.24596E-03 rms(broyden)= 0.24584E-03 rms(prec ) = 0.48134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8553 6.0077 2.9493 2.4833 2.1469 1.5543 1.1017 1.1017 0.9283 0.9283 1.0818 1.0818 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7546.70916335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96839739 PAW double counting = 9183.00097182 -9195.16216437 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.08573859 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34863845 eV energy without entropy = -63.36023487 energy(sigma->0) = -63.35250392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.6682434E-04 (-0.4164558E-06) number of electron 75.9999999 magnetization augmentation part 11.1967716 magnetization Broyden mixing: rms(total) = 0.13933E-03 rms(broyden)= 0.13926E-03 rms(prec ) = 0.26738E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9146 6.4866 3.1152 2.6567 2.3666 1.6730 1.2708 1.2708 1.0817 1.0817 0.9353 0.9353 1.0931 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7546.73442004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96871696 PAW double counting = 9182.67327121 -9194.83473573 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.06059633 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34870528 eV energy without entropy = -63.36030169 energy(sigma->0) = -63.35257075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.3960327E-04 (-0.2504939E-06) number of electron 75.9999999 magnetization augmentation part 11.1967777 magnetization Broyden mixing: rms(total) = 0.11788E-03 rms(broyden)= 0.11781E-03 rms(prec ) = 0.16012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9267 6.9237 3.6224 2.6745 2.2925 1.9716 1.4506 1.1048 1.1048 1.0808 1.0808 0.9361 0.9361 0.8976 0.8976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7546.73947158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96860821 PAW double counting = 9182.30826589 -9194.46968542 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.05552063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34874488 eV energy without entropy = -63.36034129 energy(sigma->0) = -63.35261035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.7682252E-05 (-0.6327770E-07) number of electron 75.9999999 magnetization augmentation part 11.1967777 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.89495845 -Hartree energ DENC = -7546.74209660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96862834 PAW double counting = 9182.42176550 -9194.58314031 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.05296814 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34875256 eV energy without entropy = -63.36034898 energy(sigma->0) = -63.35261803 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.0630 2 -95.8377 3 -76.8510 4 -86.0865 5 -86.0737 6 -86.0539 7 -85.7128 8 -85.5444 9 -86.3556 10 -85.6462 11 -86.3924 12 -85.6328 E-fermi : -6.3332 XC(G=0): -2.1573 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7275 2.00000 2 -30.7080 2.00000 3 -30.5000 2.00000 4 -30.0748 2.00000 5 -30.0378 2.00000 6 -29.8633 2.00000 7 -29.6913 2.00000 8 -29.6056 2.00000 9 -29.4931 2.00000 10 -20.0763 2.00000 11 -14.5571 2.00000 12 -14.0153 2.00000 13 -13.9080 2.00000 14 -13.0869 2.00000 15 -12.5562 2.00000 16 -12.3264 2.00000 17 -12.2019 2.00000 18 -12.1704 2.00000 19 -12.0792 2.00000 20 -11.7774 2.00000 21 -11.0211 2.00000 22 -10.9561 2.00000 23 -10.9317 2.00000 24 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0.00000 ------------------------------------------------------------------------------------- Total -11.2371043 -9.4690479 -10.5849033 1.1622316 -0.3939350 -0.0621275 in kB -18.0038337 -15.1710939 -16.9588922 1.8621012 -0.6311537 -0.0995393 external PRESSURE = -16.7112733 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 ----------------------------------------------------------------------------------------------- 0.327E+02 -.405E+02 -.227E+02 -.321E+02 0.400E+02 0.225E+02 -.743E+00 0.509E+00 0.209E+00 0.992E-04 -.844E-04 -.202E-03 0.967E+01 0.564E+02 -.161E+02 -.101E+02 -.582E+02 0.167E+02 0.386E+00 0.154E+01 -.451E+00 -.225E-03 0.514E-04 -.214E-03 -.540E+02 0.268E+02 -.205E+03 0.499E+02 -.453E+02 0.238E+03 0.422E+01 0.186E+02 -.334E+02 -.121E-03 0.620E-04 0.323E-03 0.609E+02 -.217E+03 0.349E+03 -.604E+02 0.242E+03 -.394E+03 -.462E+00 -.244E+02 0.448E+02 0.457E-04 0.241E-03 -.136E-03 -.891E+02 -.192E+03 -.328E+03 0.107E+03 0.222E+03 0.366E+03 -.174E+02 -.293E+02 -.381E+02 0.430E-04 -.283E-03 -.710E-04 0.413E+03 -.111E+02 -.108E+03 -.460E+03 -.480E+01 0.119E+03 0.472E+02 0.159E+02 -.112E+02 0.138E-03 -.666E-04 0.427E-04 0.283E+03 -.453E+02 -.231E+03 -.310E+03 0.823E+02 0.248E+03 0.269E+02 -.372E+02 -.174E+02 0.967E-04 0.275E-03 -.250E-03 0.253E+02 0.202E+03 -.301E+03 -.263E+02 -.237E+03 0.337E+03 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5.26481 0.073571 0.113650 -0.028317 3.18449 8.42723 3.93797 -0.001814 0.140508 -0.080353 3.71264 8.56538 6.49418 0.044090 0.052864 0.005511 1.70801 7.17240 5.65906 0.078884 -0.038261 -0.059348 2.53018 4.31068 5.91743 0.224973 -0.214239 0.085359 3.32564 1.95651 6.47388 -0.146068 -0.117622 -0.060544 5.51999 6.84291 4.91578 0.112541 0.046176 0.011402 2.63514 2.60733 4.03243 0.147104 -0.069693 0.076077 3.89314 5.56863 4.03488 -0.044014 0.194967 -0.181734 4.91314 3.31031 5.06839 -0.305837 0.135850 0.055483 ----------------------------------------------------------------------------------- total drift: -0.014754 0.002110 -0.023125 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.3487525624 eV energy without entropy= -63.3603489752 energy(sigma->0) = -63.35261803 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.493 2.077 2 0.611 0.947 0.547 2.104 3 1.065 1.832 0.038 2.936 4 1.476 3.747 0.006 5.230 5 1.476 3.747 0.006 5.229 6 1.476 3.746 0.006 5.228 7 1.475 3.751 0.006 5.232 8 1.474 3.752 0.006 5.232 9 1.494 3.643 0.011 5.148 10 1.475 3.749 0.006 5.230 11 1.494 3.646 0.010 5.150 12 1.475 3.747 0.006 5.229 -------------------------------------------------- tot 15.63 37.25 1.14 54.02 total amount of memory used by VASP MPI-rank0 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 175.594 User time (sec): 174.723 System time (sec): 0.872 Elapsed time (sec): 176.277 Maximum memory used (kb): 904976. Average memory used (kb): N/A Minor page faults: 163304 Major page faults: 0 Voluntary context switches: 4416