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 2024.09.19 23:10:54 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.300 0.756 0.544- 6 1.59 5 1.59 4 1.59 3 1.76 2 0.287 0.424 0.541- 10 1.59 7 1.59 8 1.62 3 1.77 3 0.352 0.589 0.528- 9 1.46 1 1.76 2 1.77 4 0.313 0.837 0.408- 1 1.59 5 0.384 0.834 0.654- 1 1.59 6 0.148 0.749 0.589- 1 1.59 7 0.144 0.445 0.609- 2 1.59 8 0.363 0.318 0.637- 2 1.62 9 0.489 0.597 0.479- 3 1.46 10 0.269 0.350 0.401- 2 1.59 11 0.530 0.337 0.387- 12 1.43 12 0.645 0.337 0.471- 11 1.43 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.300123780 0.755919790 0.544053510 0.286581320 0.424183950 0.541050630 0.351545980 0.588775760 0.527972630 0.312839680 0.837362770 0.408049940 0.384287700 0.834236630 0.653890010 0.147873560 0.748512180 0.588709640 0.144045430 0.445178760 0.609361980 0.363448490 0.318203850 0.636858220 0.489136040 0.596827370 0.478619920 0.268733250 0.349599350 0.401293420 0.530384120 0.337263840 0.386504430 0.645404390 0.336687560 0.470906390 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) 0.30012378 0.75591979 0.54405351 0.28658132 0.42418395 0.54105063 0.35154598 0.58877576 0.52797263 0.31283968 0.83736277 0.40804994 0.38428770 0.83423663 0.65389001 0.14787356 0.74851218 0.58870964 0.14404543 0.44517876 0.60936198 0.36344849 0.31820385 0.63685822 0.48913604 0.59682737 0.47861992 0.26873325 0.34959935 0.40129342 0.53038412 0.33726384 0.38650443 0.64540439 0.33668756 0.47090639 position of ions in cartesian coordinates (Angst): 3.00123780 7.55919790 5.44053510 2.86581320 4.24183950 5.41050630 3.51545980 5.88775760 5.27972630 3.12839680 8.37362770 4.08049940 3.84287700 8.34236630 6.53890010 1.47873560 7.48512180 5.88709640 1.44045430 4.45178760 6.09361980 3.63448490 3.18203850 6.36858220 4.89136040 5.96827370 4.78619920 2.68733250 3.49599350 4.01293420 5.30384120 3.37263840 3.86504430 6.45404390 3.36687560 4.70906390 -------------------------------------------------------------------------------------------------------- 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 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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 2288 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.7985840E+03 (-0.2574188E+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 = 1482.57460814 -Hartree energ DENC = -6992.19788358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99699316 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00244829 eigenvalues EBANDS = -439.60601103 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.58402363 eV energy without entropy = 798.58157534 energy(sigma->0) = 798.58320753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6918948E+03 (-0.6749895E+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 = 1482.57460814 -Hartree energ DENC = -6992.19788358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99699316 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00506633 eigenvalues EBANDS = -1131.50338559 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.68926711 eV energy without entropy = 106.68420078 energy(sigma->0) = 106.68757833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) :-0.1664103E+03 (-0.1658811E+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 = 1482.57460814 -Hartree energ DENC = -6992.19788358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99699316 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00699755 eigenvalues EBANDS = -1297.91566046 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72107654 eV energy without entropy = -59.72807409 energy(sigma->0) = -59.72340906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5093595E+01 (-0.5072893E+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 = 1482.57460814 -Hartree energ DENC = -6992.19788358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99699316 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01207809 eigenvalues EBANDS = -1303.01433566 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.81467120 eV energy without entropy = -64.82674929 energy(sigma->0) = -64.81869723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.6112222E-01 (-0.6093057E-01) number of electron 76.0000050 magnetization augmentation part 11.8755116 magnetization Broyden mixing: rms(total) = 0.20040E+01 rms(broyden)= 0.19944E+01 rms(prec ) = 0.22960E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -6992.19788358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99699316 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01208158 eigenvalues EBANDS = -1303.07546136 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.87579342 eV energy without entropy = -64.88787499 energy(sigma->0) = -64.87982061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5054887E+01 (-0.1773075E+01) number of electron 76.0000046 magnetization augmentation part 11.1773121 magnetization Broyden mixing: rms(total) = 0.10642E+01 rms(broyden)= 0.10634E+01 rms(prec ) = 0.11253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 1.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7078.96653062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86666776 PAW double counting = 6438.66666379 -6452.74362074 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -1214.96279512 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.82090674 eV energy without entropy = -59.83250300 energy(sigma->0) = -59.82477216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 937 total energy-change (2. order) : 0.2592975E+00 (-0.1007363E+00) number of electron 76.0000045 magnetization augmentation part 11.1328034 magnetization Broyden mixing: rms(total) = 0.41485E+00 rms(broyden)= 0.41479E+00 rms(prec ) = 0.44977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 1.0737 1.7200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7091.58608660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81938890 PAW double counting = 7795.26331662 -7808.25668162 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1204.12025482 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56160922 eV energy without entropy = -59.57320559 energy(sigma->0) = -59.56547468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1196797E-01 (-0.1462942E-01) number of electron 76.0000045 magnetization augmentation part 11.1367481 magnetization Broyden mixing: rms(total) = 0.12929E+00 rms(broyden)= 0.12927E+00 rms(prec ) = 0.14556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 2.3321 1.1134 1.1134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7097.61396487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25851136 PAW double counting = 8520.44594776 -8532.76558144 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1199.19326235 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54964125 eV energy without entropy = -59.56123762 energy(sigma->0) = -59.55350671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.9483254E-02 (-0.2003872E-02) number of electron 76.0000046 magnetization augmentation part 11.1345094 magnetization Broyden mixing: rms(total) = 0.34971E-01 rms(broyden)= 0.34911E-01 rms(prec ) = 0.41095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 2.3981 1.4311 1.0082 0.8842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7101.84509363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53999667 PAW double counting = 8791.29566023 -8803.34831932 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1195.52007675 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.55912451 eV energy without entropy = -59.57072088 energy(sigma->0) = -59.56298996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1872923E-02 (-0.4145773E-03) number of electron 76.0000046 magnetization augmentation part 11.1324422 magnetization Broyden mixing: rms(total) = 0.19387E-01 rms(broyden)= 0.19384E-01 rms(prec ) = 0.23570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.4369 1.8271 1.0052 1.0052 0.9854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7102.78076048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58138112 PAW double counting = 8775.48512534 -8787.51812946 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1194.64732226 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56099743 eV energy without entropy = -59.57259381 energy(sigma->0) = -59.56486289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1702642E-02 (-0.1185389E-03) number of electron 76.0000046 magnetization augmentation part 11.1334372 magnetization Broyden mixing: rms(total) = 0.66087E-02 rms(broyden)= 0.66009E-02 rms(prec ) = 0.10552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 2.4171 2.2040 1.1388 0.9830 1.0122 1.0122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7103.25713156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59049978 PAW double counting = 8748.03397589 -8760.05577325 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1194.19297922 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56270007 eV energy without entropy = -59.57429645 energy(sigma->0) = -59.56656553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1264313E-02 (-0.2066187E-04) number of electron 76.0000046 magnetization augmentation part 11.1330637 magnetization Broyden mixing: rms(total) = 0.24469E-02 rms(broyden)= 0.24441E-02 rms(prec ) = 0.59901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5369 2.8060 2.4029 1.4706 1.1385 0.9758 0.9824 0.9824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7103.68063260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60199828 PAW double counting = 8734.69113711 -8746.71556246 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.77961302 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56396438 eV energy without entropy = -59.57556076 energy(sigma->0) = -59.56782984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) :-0.1187770E-02 (-0.1247368E-04) number of electron 76.0000046 magnetization augmentation part 11.1328887 magnetization Broyden mixing: rms(total) = 0.21223E-02 rms(broyden)= 0.21220E-02 rms(prec ) = 0.39268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 2.7653 2.3531 1.9823 1.0793 1.0793 1.0212 0.9907 0.9907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7104.04325836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60876651 PAW double counting = 8728.35140066 -8740.37540373 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.42536554 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56515215 eV energy without entropy = -59.57674853 energy(sigma->0) = -59.56901761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.7955088E-03 (-0.7672039E-05) number of electron 76.0000046 magnetization augmentation part 11.1327466 magnetization Broyden mixing: rms(total) = 0.85910E-03 rms(broyden)= 0.85841E-03 rms(prec ) = 0.21563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6117 3.2473 2.4981 2.3316 1.3729 0.9837 0.9837 1.0865 1.0865 0.9149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7104.24891913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61022213 PAW double counting = 8733.20070402 -8745.22400906 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.22265394 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56594766 eV energy without entropy = -59.57754405 energy(sigma->0) = -59.56981312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 772 total energy-change (2. order) :-0.3911753E-03 (-0.4650502E-05) number of electron 76.0000046 magnetization augmentation part 11.1328132 magnetization Broyden mixing: rms(total) = 0.64353E-03 rms(broyden)= 0.64245E-03 rms(prec ) = 0.12009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6883 4.0693 2.6663 2.3132 1.7526 0.9753 0.9753 1.0891 1.0891 0.9274 1.0259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7104.41054322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61063127 PAW double counting = 8734.04345613 -8746.06574884 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.06284248 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56633884 eV energy without entropy = -59.57793522 energy(sigma->0) = -59.57020430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1188523E-03 (-0.7305548E-06) number of electron 76.0000046 magnetization augmentation part 11.1328358 magnetization Broyden mixing: rms(total) = 0.36045E-03 rms(broyden)= 0.36014E-03 rms(prec ) = 0.73303E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7626 4.9296 2.8751 2.4170 1.8482 0.9785 0.9785 1.2361 1.2361 1.1159 0.9479 0.8259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7104.46142055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61040034 PAW double counting = 8733.89961280 -8745.92198887 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.01176972 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56645769 eV energy without entropy = -59.57805407 energy(sigma->0) = -59.57032315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.1006463E-03 (-0.6534585E-06) number of electron 76.0000046 magnetization augmentation part 11.1328085 magnetization Broyden mixing: rms(total) = 0.24748E-03 rms(broyden)= 0.24728E-03 rms(prec ) = 0.43998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8140 5.8038 2.8571 2.4518 2.0590 1.6750 0.9744 0.9744 1.0847 1.0847 1.0794 0.9315 0.7925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7104.49040534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61058739 PAW double counting = 8734.02630723 -8746.04904536 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1192.98271057 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56655834 eV energy without entropy = -59.57815472 energy(sigma->0) = -59.57042380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 572 total energy-change (2. order) :-0.5363998E-04 (-0.3001297E-06) number of electron 76.0000046 magnetization augmentation part 11.1327994 magnetization Broyden mixing: rms(total) = 0.10334E-03 rms(broyden)= 0.10321E-03 rms(prec ) = 0.22924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9366 6.8440 3.2244 2.7269 2.4508 1.6827 1.2398 1.2398 0.9736 0.9736 1.0484 1.0146 0.9570 0.7996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7104.50160404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61072821 PAW double counting = 8733.54243331 -8745.56531373 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1192.97156403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56661198 eV energy without entropy = -59.57820836 energy(sigma->0) = -59.57047744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.3224052E-04 (-0.2117116E-06) number of electron 76.0000046 magnetization augmentation part 11.1328093 magnetization Broyden mixing: rms(total) = 0.11166E-03 rms(broyden)= 0.11162E-03 rms(prec ) = 0.14524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9204 7.1105 3.4464 2.5951 2.2676 1.9524 1.2973 1.2973 0.9772 0.9772 1.1106 1.1106 1.0140 0.9147 0.8146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7104.50281064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61053140 PAW double counting = 8733.28626402 -8745.30904356 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1192.97029375 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56664422 eV energy without entropy = -59.57824060 energy(sigma->0) = -59.57050968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8104758E-05 (-0.5342413E-07) number of electron 76.0000046 magnetization augmentation part 11.1328093 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1482.57460814 -Hartree energ DENC = -7104.50340109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61051910 PAW double counting = 8733.58461327 -8745.60731498 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1192.96977693 atomic energy EATOM = 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157.57592 151.06291 -0.28293 0.18632 -4.18006 Kinetic 1574.66666 1652.81253 1633.08090 -2.40633 1.21902 -12.60133 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.5663014 -16.8957422 -12.9528565 -0.5929680 1.0500383 0.1822337 in kB -18.5312660 -27.0699752 -20.7527731 -0.9500399 1.6823476 0.2919707 external PRESSURE = -22.1180047 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 ----------------------------------------------------------------------------------------------- 0.127E+02 -.395E+02 -.787E+01 -.138E+02 0.389E+02 0.831E+01 0.101E+01 0.221E+00 -.347E+00 0.997E-04 0.570E-05 -.179E-04 0.278E+02 0.461E+01 -.209E+02 -.303E+02 -.488E+01 0.216E+02 0.268E+01 0.639E-01 0.144E-01 -.354E-05 0.674E-04 -.574E-04 0.670E+02 -.164E+02 -.457E+02 -.793E+02 0.159E+02 0.519E+02 0.123E+02 0.148E+00 -.617E+01 -.404E-04 0.732E-04 -.204E-04 0.133E+02 -.217E+03 0.325E+03 -.938E+01 0.243E+03 -.367E+03 -.386E+01 -.258E+02 0.425E+02 0.113E-03 0.143E-04 0.977E-04 -.169E+03 -.208E+03 -.293E+03 0.195E+03 0.232E+03 0.327E+03 -.262E+02 -.247E+02 -.345E+02 0.451E-04 -.696E-04 -.371E-03 0.368E+03 -.107E+03 -.117E+03 -.415E+03 0.105E+03 0.131E+03 0.478E+02 0.204E+01 -.141E+02 0.685E-04 -.418E-03 -.128E-03 0.359E+03 0.511E+02 -.185E+03 -.403E+03 -.455E+02 0.206E+03 0.440E+02 -.544E+01 -.217E+02 -.848E-04 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0.097620 2.86581 4.24184 5.41051 0.180570 -0.211345 0.696584 3.51546 5.88776 5.27973 0.021093 -0.271768 -0.005401 3.12840 8.37363 4.08050 0.045592 -0.250254 0.194197 3.84288 8.34237 6.53890 -0.056972 -0.202052 -0.196931 1.47874 7.48512 5.88710 0.120763 0.038840 -0.047606 1.44045 4.45179 6.09362 0.183345 0.170889 -0.275146 3.63448 3.18204 6.36858 -0.166359 1.066419 -0.722673 4.89136 5.96827 4.78620 -0.439832 -0.163624 0.162254 2.68733 3.49599 4.01293 0.027798 0.350487 0.139171 5.30384 3.37264 3.86504 0.166466 -0.086047 0.027846 6.45404 3.36688 4.70906 0.002911 -0.001261 -0.069915 ----------------------------------------------------------------------------------- total drift: 0.016580 0.043039 -0.003761 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5666523219 eV energy without entropy= -59.5782487063 energy(sigma->0) = -59.57051778 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.620 0.936 0.493 2.049 2 0.615 0.909 0.464 1.989 3 0.977 2.059 0.018 3.054 4 1.475 3.745 0.006 5.226 5 1.475 3.745 0.006 5.226 6 1.475 3.747 0.006 5.228 7 1.475 3.744 0.006 5.226 8 1.476 3.732 0.005 5.214 9 1.492 3.633 0.009 5.135 10 1.476 3.743 0.006 5.225 11 1.510 3.539 0.010 5.060 12 1.510 3.535 0.010 5.056 -------------------------------------------------- tot 15.58 37.07 1.04 53.69 total amount of memory used by VASP MPI-rank0 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 173.579 User time (sec): 172.095 System time (sec): 1.484 Elapsed time (sec): 173.904 Maximum memory used (kb): 908372. Average memory used (kb): N/A Minor page faults: 161130 Major page faults: 0 Voluntary context switches: 4796