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 02:27:56 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 0.302 0.744 0.542- 6 1.58 5 1.59 4 1.59 3 1.73 2 0.295 0.424 0.534- 8 1.59 7 1.59 10 1.60 3 1.73 3 0.364 0.584 0.528- 9 1.44 1 1.73 2 1.73 4 0.318 0.820 0.404- 1 1.59 5 0.385 0.823 0.653- 1 1.59 6 0.150 0.740 0.583- 1 1.58 7 0.160 0.457 0.610- 2 1.59 8 0.378 0.320 0.621- 2 1.59 9 0.502 0.605 0.492- 3 1.44 10 0.252 0.358 0.395- 2 1.60 11 0.507 0.367 0.399- 12 1.42 12 0.612 0.331 0.487- 11 1.42 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.302270250 0.744429060 0.542297030 0.295451990 0.424302910 0.534074790 0.363749440 0.583651100 0.527538000 0.318294120 0.819801330 0.403656430 0.385047060 0.822815470 0.652532200 0.149609640 0.739783460 0.583321640 0.159587220 0.456699900 0.609887930 0.378109700 0.320178140 0.620855190 0.501551140 0.605114700 0.492040950 0.251880680 0.357986950 0.395270110 0.506722940 0.367338680 0.398720400 0.612129570 0.330650100 0.487076060 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) 0.30227025 0.74442906 0.54229703 0.29545199 0.42430291 0.53407479 0.36374944 0.58365110 0.52753800 0.31829412 0.81980133 0.40365643 0.38504706 0.82281547 0.65253220 0.14960964 0.73978346 0.58332164 0.15958722 0.45669990 0.60988793 0.37810970 0.32017814 0.62085519 0.50155114 0.60511470 0.49204095 0.25188068 0.35798695 0.39527011 0.50672294 0.36733868 0.39872040 0.61212957 0.33065010 0.48707606 position of ions in cartesian coordinates (Angst): 3.02270250 7.44429060 5.42297030 2.95451990 4.24302910 5.34074790 3.63749440 5.83651100 5.27538000 3.18294120 8.19801330 4.03656430 3.85047060 8.22815470 6.52532200 1.49609640 7.39783460 5.83321640 1.59587220 4.56699900 6.09887930 3.78109700 3.20178140 6.20855190 5.01551140 6.05114700 4.92040950 2.51880680 3.57986950 3.95270110 5.06722940 3.67338680 3.98720400 6.12129570 3.30650100 4.87076060 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2270 Maximum index for augmentation-charges 4065 (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 : 904 total energy-change (2. order) : 0.8039688E+03 (-0.2580359E+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 = 1806.65030591 -Hartree energ DENC = -7308.66686959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58934703 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00254127 eigenvalues EBANDS = -442.41532000 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.96879074 eV energy without entropy = 803.97133201 energy(sigma->0) = 803.96963783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6954733E+03 (-0.6788776E+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 = 1806.65030591 -Hartree energ DENC = -7308.66686959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58934703 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00802856 eigenvalues EBANDS = -1137.88311265 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.49551080 eV energy without entropy = 108.50353936 energy(sigma->0) = 108.49818699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1681991E+03 (-0.1672267E+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 = 1806.65030591 -Hartree energ DENC = -7308.66686959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58934703 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1306.09171808 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70361660 eV energy without entropy = -59.70506608 energy(sigma->0) = -59.70409976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5155090E+01 (-0.5140464E+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 = 1806.65030591 -Hartree energ DENC = -7308.66686959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58934703 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01352979 eigenvalues EBANDS = -1311.25888800 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.85870621 eV energy without entropy = -64.87223600 energy(sigma->0) = -64.86321614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.6021333E-01 (-0.6008576E-01) number of electron 76.0000225 magnetization augmentation part 11.8818239 magnetization Broyden mixing: rms(total) = 0.20525E+01 rms(broyden)= 0.20437E+01 rms(prec ) = 0.23429E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7308.66686959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58934703 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01353789 eigenvalues EBANDS = -1311.31910944 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.91891954 eV energy without entropy = -64.93245744 energy(sigma->0) = -64.92343217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5174994E+01 (-0.1777981E+01) number of electron 76.0000213 magnetization augmentation part 11.1990295 magnetization Broyden mixing: rms(total) = 0.10684E+01 rms(broyden)= 0.10676E+01 rms(prec ) = 0.11310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 1.3555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7394.74376126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42541367 PAW double counting = 6506.11415656 -6520.21009394 entropy T*S EENTRO = 0.01159710 eigenvalues EBANDS = -1223.72404744 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74392562 eV energy without entropy = -59.75552272 energy(sigma->0) = -59.74779132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.2644127E+00 (-0.1312015E+00) number of electron 76.0000213 magnetization augmentation part 11.1521406 magnetization Broyden mixing: rms(total) = 0.42424E+00 rms(broyden)= 0.42417E+00 rms(prec ) = 0.45865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 1.1116 1.7786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7409.43292419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49785927 PAW double counting = 7963.87432969 -7976.92207652 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1210.89110720 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47951289 eV energy without entropy = -59.49110926 energy(sigma->0) = -59.48337835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2132856E-01 (-0.1882384E-01) number of electron 76.0000213 magnetization augmentation part 11.1593871 magnetization Broyden mixing: rms(total) = 0.12145E+00 rms(broyden)= 0.12142E+00 rms(prec ) = 0.13827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 2.2940 1.1149 1.1149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7415.77117892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94479304 PAW double counting = 8789.70217466 -8802.10569177 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1205.62268745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45818434 eV energy without entropy = -59.46978074 energy(sigma->0) = -59.46204980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.4657500E-02 (-0.2492587E-02) number of electron 76.0000213 magnetization augmentation part 11.1558792 magnetization Broyden mixing: rms(total) = 0.34876E-01 rms(broyden)= 0.34802E-01 rms(prec ) = 0.42453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 2.3784 1.4669 0.9686 0.9686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7420.06968322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21303197 PAW double counting = 9051.84124785 -9064.03859607 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1201.80324863 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46284184 eV energy without entropy = -59.47443842 energy(sigma->0) = -59.46670736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2088763E-02 (-0.5854998E-03) number of electron 76.0000213 magnetization augmentation part 11.1545195 magnetization Broyden mixing: rms(total) = 0.17582E-01 rms(broyden)= 0.17576E-01 rms(prec ) = 0.23465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 2.4009 1.7925 1.0246 1.0246 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7421.27830490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26426688 PAW double counting = 9050.55094078 -9062.71679682 entropy T*S EENTRO = 0.01159693 eigenvalues EBANDS = -1200.67944316 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46493060 eV energy without entropy = -59.47652753 energy(sigma->0) = -59.46879624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) :-0.1513736E-02 (-0.1328066E-03) number of electron 76.0000213 magnetization augmentation part 11.1557954 magnetization Broyden mixing: rms(total) = 0.63694E-02 rms(broyden)= 0.63600E-02 rms(prec ) = 0.11949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 2.4095 2.1297 1.1506 0.9984 1.0109 1.0109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7421.86626991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27456043 PAW double counting = 9032.35049385 -9044.50664499 entropy T*S EENTRO = 0.01159739 eigenvalues EBANDS = -1200.11299079 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46644434 eV energy without entropy = -59.47804172 energy(sigma->0) = -59.47031013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1312096E-02 (-0.2542292E-04) number of electron 76.0000213 magnetization augmentation part 11.1553262 magnetization Broyden mixing: rms(total) = 0.28648E-02 rms(broyden)= 0.28626E-02 rms(prec ) = 0.73807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5391 2.7706 2.4749 1.5101 1.0979 0.9595 0.9805 0.9805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7422.45469010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29050119 PAW double counting = 9024.13065178 -9036.28849557 entropy T*S EENTRO = 0.01159817 eigenvalues EBANDS = -1199.54013160 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46775643 eV energy without entropy = -59.47935460 energy(sigma->0) = -59.47162249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1411527E-02 (-0.1983032E-04) number of electron 76.0000213 magnetization augmentation part 11.1551117 magnetization Broyden mixing: rms(total) = 0.22043E-02 rms(broyden)= 0.22036E-02 rms(prec ) = 0.44793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 2.8560 2.4101 1.8555 1.0005 1.0005 1.1550 0.9560 0.9560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7423.01676801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30041500 PAW double counting = 9017.68051281 -9029.83924109 entropy T*S EENTRO = 0.01159916 eigenvalues EBANDS = -1198.98849553 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46916796 eV energy without entropy = -59.48076712 energy(sigma->0) = -59.47303435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.8165852E-03 (-0.1111062E-04) number of electron 76.0000213 magnetization augmentation part 11.1550750 magnetization Broyden mixing: rms(total) = 0.12218E-02 rms(broyden)= 0.12211E-02 rms(prec ) = 0.27434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 3.1210 2.3624 2.2692 1.2717 0.9124 1.0471 1.0471 0.9761 0.9761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7423.28122031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30244382 PAW double counting = 9021.71128257 -9033.86855611 entropy T*S EENTRO = 0.01159985 eigenvalues EBANDS = -1198.72834405 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46998454 eV energy without entropy = -59.48158439 energy(sigma->0) = -59.47385116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 753 total energy-change (2. order) :-0.4792099E-03 (-0.4337179E-05) number of electron 76.0000213 magnetization augmentation part 11.1551138 magnetization Broyden mixing: rms(total) = 0.66069E-03 rms(broyden)= 0.65913E-03 rms(prec ) = 0.14491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7230 4.4919 2.6698 2.3529 1.7033 0.9732 0.9732 1.1233 0.8911 1.0260 1.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7423.49748040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30345607 PAW double counting = 9023.52590338 -9035.68223792 entropy T*S EENTRO = 0.01160039 eigenvalues EBANDS = -1198.51451496 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47046375 eV energy without entropy = -59.48206414 energy(sigma->0) = -59.47433055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1851651E-03 (-0.1455386E-05) number of electron 76.0000213 magnetization augmentation part 11.1551327 magnetization Broyden mixing: rms(total) = 0.44938E-03 rms(broyden)= 0.44918E-03 rms(prec ) = 0.90448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7817 5.1450 2.8041 2.4174 1.9171 1.2974 0.9755 0.9755 1.0777 1.0777 0.9045 1.0069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7423.59503824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30349989 PAW double counting = 9023.52548941 -9035.68193483 entropy T*S EENTRO = 0.01160061 eigenvalues EBANDS = -1198.41707545 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47064892 eV energy without entropy = -59.48224953 energy(sigma->0) = -59.47451579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.1621502E-03 (-0.1219152E-05) number of electron 76.0000213 magnetization augmentation part 11.1550973 magnetization Broyden mixing: rms(total) = 0.27036E-03 rms(broyden)= 0.26999E-03 rms(prec ) = 0.48645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8687 6.0528 2.9265 2.3798 2.3798 1.5950 0.9674 0.9674 1.2108 1.0233 1.0233 0.9487 0.9487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7423.63350259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30357187 PAW double counting = 9023.49780684 -9035.65479690 entropy T*S EENTRO = 0.01160062 eigenvalues EBANDS = -1198.37830061 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47081107 eV energy without entropy = -59.48241169 energy(sigma->0) = -59.47467794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.6396338E-04 (-0.4088133E-06) number of electron 76.0000213 magnetization augmentation part 11.1551024 magnetization Broyden mixing: rms(total) = 0.16981E-03 rms(broyden)= 0.16971E-03 rms(prec ) = 0.27936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9512 6.7317 3.1241 2.8434 2.4999 1.6959 1.3023 1.3023 0.9743 0.9743 1.0603 1.0603 0.8983 0.8983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7423.64388406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30347632 PAW double counting = 9023.10700117 -9035.26410618 entropy T*S EENTRO = 0.01160061 eigenvalues EBANDS = -1198.36777260 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47087503 eV energy without entropy = -59.48247565 energy(sigma->0) = -59.47474190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3642565E-04 (-0.2681074E-06) number of electron 76.0000213 magnetization augmentation part 11.1551137 magnetization Broyden mixing: rms(total) = 0.10910E-03 rms(broyden)= 0.10900E-03 rms(prec ) = 0.14518E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9463 7.1681 3.6866 2.6465 2.3971 1.9187 1.2880 1.2880 0.9762 0.9762 1.0549 1.0549 1.0140 0.8898 0.8898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7423.64700638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30334222 PAW double counting = 9022.96385929 -9035.12083874 entropy T*S EENTRO = 0.01160060 eigenvalues EBANDS = -1198.36467815 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47091146 eV energy without entropy = -59.48251206 energy(sigma->0) = -59.47477833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.6687463E-05 (-0.6175649E-07) number of electron 76.0000213 magnetization augmentation part 11.1551137 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1806.65030591 -Hartree energ DENC = -7423.64823720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30337131 PAW double counting = 9023.15905930 -9035.31600429 entropy T*S EENTRO = 0.01160060 eigenvalues EBANDS = -1198.36351756 atomic energy EATOM = 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156.99080 150.91949 1.83800 2.16300 -4.69337 Kinetic 1579.30051 1655.11924 1636.30290 8.28694 10.37451 -18.40222 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.4720928 -11.4493997 -11.2475144 -0.8669494 0.0097947 -0.5473089 in kB -15.1759723 -18.3439687 -18.0205125 -1.3890067 0.0156929 -0.8768859 external PRESSURE = -17.1801512 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 ----------------------------------------------------------------------------------------------- 0.279E+02 -.579E+02 -.118E+02 -.278E+02 0.564E+02 0.117E+02 -.206E-01 0.154E+01 0.123E+00 0.979E-04 -.196E-03 -.101E-03 0.441E+02 0.271E+02 -.138E+02 -.460E+02 -.254E+02 0.155E+02 0.169E+01 -.165E+01 -.167E+01 0.111E-04 0.948E-04 -.188E-03 0.634E+02 -.168E+02 -.395E+02 -.761E+02 0.146E+02 0.457E+02 0.125E+02 0.215E+01 -.608E+01 -.543E-03 0.103E-03 0.169E-03 0.144E+02 -.236E+03 0.341E+03 -.932E+01 0.260E+03 -.385E+03 -.513E+01 -.233E+02 0.435E+02 -.472E-04 -.515E-04 0.384E-03 -.158E+03 -.236E+03 -.305E+03 0.184E+03 0.261E+03 0.339E+03 -.261E+02 -.244E+02 -.347E+02 -.906E-04 -.312E-03 -.440E-03 0.382E+03 -.128E+03 -.110E+03 -.430E+03 0.127E+03 0.124E+03 0.486E+02 0.130E+01 -.133E+02 0.505E-03 -.518E-03 -.300E-03 0.370E+03 0.613E+02 -.219E+03 -.412E+03 -.519E+02 0.243E+03 0.421E+02 -.943E+01 -.235E+02 0.380E-04 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0.015120 2.95452 4.24303 5.34075 -0.198189 0.063027 0.094904 3.63749 5.83651 5.27538 -0.240480 -0.057627 0.077580 3.18294 8.19801 4.03656 -0.008477 0.106173 0.048555 3.85047 8.22815 6.52532 -0.044245 0.062394 -0.060578 1.49610 7.39783 5.83322 -0.036559 -0.012896 -0.025681 1.59587 4.56700 6.09888 -0.117504 -0.027867 0.040802 3.78110 3.20178 6.20855 -0.139709 0.118936 -0.044219 5.01551 6.05115 4.92041 0.055146 -0.158669 -0.002323 2.51881 3.57987 3.95270 0.219505 0.144635 0.202011 5.06723 3.67339 3.98720 0.188005 -0.237952 -0.313128 6.12130 3.30650 4.87076 0.228241 -0.008339 -0.033044 ----------------------------------------------------------------------------------- total drift: 0.012494 0.024306 -0.012451 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4709181454 eV energy without entropy= -59.4825187457 energy(sigma->0) = -59.47478501 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.957 0.510 2.093 2 0.621 0.941 0.496 2.058 3 0.975 2.097 0.020 3.092 4 1.475 3.749 0.006 5.230 5 1.475 3.749 0.006 5.230 6 1.475 3.749 0.006 5.231 7 1.475 3.751 0.006 5.231 8 1.475 3.749 0.006 5.230 9 1.492 3.642 0.010 5.144 10 1.476 3.744 0.006 5.225 11 1.509 3.546 0.011 5.067 12 1.511 3.532 0.010 5.054 -------------------------------------------------- tot 15.59 37.21 1.09 53.88 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 169.346 User time (sec): 168.514 System time (sec): 0.832 Elapsed time (sec): 169.863 Maximum memory used (kb): 905680. Average memory used (kb): N/A Minor page faults: 148030 Major page faults: 0 Voluntary context switches: 4070