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 01:48:24 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 0.315 0.762 0.529- 6 1.58 5 1.58 4 1.58 3 1.83 2 0.340 0.324 0.537- 10 1.59 8 1.59 7 1.60 12 1.60 3 0.423 0.614 0.523- 9 1.41 11 1.47 1 1.83 4 0.315 0.841 0.393- 1 1.58 5 0.386 0.839 0.647- 1 1.58 6 0.166 0.724 0.565- 1 1.58 7 0.256 0.445 0.598- 2 1.60 8 0.316 0.204 0.639- 2 1.59 9 0.548 0.668 0.487- 3 1.41 10 0.273 0.283 0.398- 2 1.59 11 0.387 0.535 0.404- 3 1.47 12 0.499 0.334 0.526- 2 1.60 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) 0.315069910 0.761760880 0.529419310 0.340082310 0.324145340 0.536555910 0.422875050 0.613705440 0.522728390 0.315374400 0.840934050 0.392586990 0.386070000 0.839301500 0.647357140 0.166078310 0.723824760 0.565019450 0.255788820 0.444884040 0.598299800 0.315661920 0.204442960 0.639004780 0.548199330 0.667933320 0.486997740 0.272560640 0.283299610 0.398442700 0.387346890 0.534880950 0.404409150 0.499296140 0.333638940 0.526449380 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) 0.31506991 0.76176088 0.52941931 0.34008231 0.32414534 0.53655591 0.42287505 0.61370544 0.52272839 0.31537440 0.84093405 0.39258699 0.38607000 0.83930150 0.64735714 0.16607831 0.72382476 0.56501945 0.25578882 0.44488404 0.59829980 0.31566192 0.20444296 0.63900478 0.54819933 0.66793332 0.48699774 0.27256064 0.28329961 0.39844270 0.38734689 0.53488095 0.40440915 0.49929614 0.33363894 0.52644938 position of ions in cartesian coordinates (Angst): 3.15069910 7.61760880 5.29419310 3.40082310 3.24145340 5.36555910 4.22875050 6.13705440 5.22728390 3.15374400 8.40934050 3.92586990 3.86070000 8.39301500 6.47357140 1.66078310 7.23824760 5.65019450 2.55788820 4.44884040 5.98299800 3.15661920 2.04442960 6.39004780 5.48199330 6.67933320 4.86997740 2.72560640 2.83299610 3.98442700 3.87346890 5.34880950 4.04409150 4.99296140 3.33638940 5.26449380 -------------------------------------------------------------------------------------------------------- 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 2272 Maximum index for augmentation-charges 4058 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.7931772E+03 (-0.2601448E+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 = 2009.93156572 -Hartree energ DENC = -7504.45006502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74434766 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00739885 eigenvalues EBANDS = -460.86990629 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.17720957 eV energy without entropy = 793.16981072 energy(sigma->0) = 793.17474329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6928029E+03 (-0.6757935E+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 = 2009.93156572 -Hartree energ DENC = -7504.45006502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74434766 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01005656 eigenvalues EBANDS = -1153.67551037 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.37426320 eV energy without entropy = 100.36420665 energy(sigma->0) = 100.37091102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 815 total energy-change (2. order) :-0.1635410E+03 (-0.1632396E+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 = 2009.93156572 -Hartree energ DENC = -7504.45006502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74434766 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00483273 eigenvalues EBANDS = -1317.21129210 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16674236 eV energy without entropy = -63.17157509 energy(sigma->0) = -63.16835327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.4691578E+01 (-0.4681301E+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 = 2009.93156572 -Hartree energ DENC = -7504.45006502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74434766 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159850 eigenvalues EBANDS = -1321.90963626 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.85832075 eV energy without entropy = -67.86991925 energy(sigma->0) = -67.86218692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.5236622E-01 (-0.5219528E-01) number of electron 75.9999624 magnetization augmentation part 12.0607225 magnetization Broyden mixing: rms(total) = 0.19590E+01 rms(broyden)= 0.19545E+01 rms(prec ) = 0.22507E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7504.45006502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.74434766 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1321.96200036 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.91068697 eV energy without entropy = -67.92228335 energy(sigma->0) = -67.91455243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) : 0.4643501E+01 (-0.1882624E+01) number of electron 75.9999645 magnetization augmentation part 11.2282226 magnetization Broyden mixing: rms(total) = 0.10731E+01 rms(broyden)= 0.10723E+01 rms(prec ) = 0.11245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 1.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7602.57361849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31299449 PAW double counting = 6541.64648312 -6556.36320153 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1222.96550924 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.26718582 eV energy without entropy = -63.27878216 energy(sigma->0) = -63.27105126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.1532737E+00 (-0.9710374E-01) number of electron 75.9999646 magnetization augmentation part 11.2004119 magnetization Broyden mixing: rms(total) = 0.39748E+00 rms(broyden)= 0.39745E+00 rms(prec ) = 0.43160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 1.0629 1.6007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7613.73420578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14076450 PAW double counting = 7976.19858462 -7989.54561438 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1213.84910692 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11391210 eV energy without entropy = -63.12550845 energy(sigma->0) = -63.11777755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.6426824E-02 (-0.9513217E-02) number of electron 75.9999646 magnetization augmentation part 11.2028035 magnetization Broyden mixing: rms(total) = 0.13768E+00 rms(broyden)= 0.13767E+00 rms(prec ) = 0.15460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5093 2.3609 1.0835 1.0835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7619.82680514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57254938 PAW double counting = 8733.32588739 -8745.88130762 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1208.97347514 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.10748527 eV energy without entropy = -63.11908163 energy(sigma->0) = -63.11135072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8689125E-02 (-0.1988731E-02) number of electron 75.9999646 magnetization augmentation part 11.1979111 magnetization Broyden mixing: rms(total) = 0.33046E-01 rms(broyden)= 0.33032E-01 rms(prec ) = 0.40924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 2.4089 1.5792 1.0023 1.0023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7624.88852290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90911800 PAW double counting = 9127.41058821 -9139.57461339 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1204.64841017 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11617440 eV energy without entropy = -63.12777075 energy(sigma->0) = -63.12003985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1183408E-02 (-0.5694359E-03) number of electron 75.9999646 magnetization augmentation part 11.1963598 magnetization Broyden mixing: rms(total) = 0.17423E-01 rms(broyden)= 0.17410E-01 rms(prec ) = 0.23085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 2.4664 1.8497 0.9450 0.9450 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7626.05833263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95414454 PAW double counting = 9097.14695849 -9109.28752681 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1203.54826727 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11735781 eV energy without entropy = -63.12895417 energy(sigma->0) = -63.12122326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.7438634E-03 (-0.7740868E-04) number of electron 75.9999646 magnetization augmentation part 11.1970131 magnetization Broyden mixing: rms(total) = 0.75999E-02 rms(broyden)= 0.75964E-02 rms(prec ) = 0.13326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 2.5166 2.0888 0.9533 0.9533 1.0678 1.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7626.40360937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96170287 PAW double counting = 9077.94129709 -9090.07372433 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1203.21943379 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11810167 eV energy without entropy = -63.12969803 energy(sigma->0) = -63.12196712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.1031832E-02 (-0.3405582E-04) number of electron 75.9999646 magnetization augmentation part 11.1973583 magnetization Broyden mixing: rms(total) = 0.31252E-02 rms(broyden)= 0.31219E-02 rms(prec ) = 0.79998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 2.7254 2.3983 1.5053 0.9991 0.9991 0.9129 0.9129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7626.78403564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96716225 PAW double counting = 9058.08220716 -9070.21591567 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.84421747 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11913350 eV energy without entropy = -63.13072986 energy(sigma->0) = -63.12299895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.9558393E-03 (-0.1997304E-04) number of electron 75.9999646 magnetization augmentation part 11.1972923 magnetization Broyden mixing: rms(total) = 0.37154E-02 rms(broyden)= 0.37144E-02 rms(prec ) = 0.58415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 2.9082 2.4220 1.9238 1.1390 1.1390 1.0005 0.9151 0.9151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7627.12437957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97222476 PAW double counting = 9049.94804927 -9062.08454560 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.50710407 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.12008934 eV energy without entropy = -63.13168570 energy(sigma->0) = -63.12395479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.8925371E-03 (-0.2378599E-04) number of electron 75.9999646 magnetization augmentation part 11.1964411 magnetization Broyden mixing: rms(total) = 0.16715E-02 rms(broyden)= 0.16696E-02 rms(prec ) = 0.30942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6169 3.4930 2.4573 2.3212 1.3801 0.8813 1.0351 1.0351 0.9745 0.9745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7627.39008917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97699155 PAW double counting = 9056.99709551 -9069.13509649 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.24554913 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.12098188 eV energy without entropy = -63.13257824 energy(sigma->0) = -63.12484733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.4072176E-03 (-0.4820096E-05) number of electron 75.9999646 magnetization augmentation part 11.1969495 magnetization Broyden mixing: rms(total) = 0.83087E-03 rms(broyden)= 0.82963E-03 rms(prec ) = 0.17310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6823 4.2818 2.6262 2.1705 1.4134 1.4134 1.0630 1.0630 0.9380 0.9270 0.9270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7627.44512186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97369655 PAW double counting = 9059.71116135 -9071.84564210 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.19114890 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.12138909 eV energy without entropy = -63.13298545 energy(sigma->0) = -63.12525455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2596907E-03 (-0.1761421E-05) number of electron 75.9999646 magnetization augmentation part 11.1969090 magnetization Broyden mixing: rms(total) = 0.49614E-03 rms(broyden)= 0.49549E-03 rms(prec ) = 0.10471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7598 5.1516 2.6334 2.1462 2.0150 1.2521 1.2521 1.0753 1.0753 0.9312 0.9312 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7627.50885736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97377227 PAW double counting = 9059.78513934 -9071.92070527 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.12666363 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.12164879 eV energy without entropy = -63.13324514 energy(sigma->0) = -63.12551424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 662 total energy-change (2. order) :-0.1669182E-03 (-0.1005358E-05) number of electron 75.9999646 magnetization augmentation part 11.1969492 magnetization Broyden mixing: rms(total) = 0.30270E-03 rms(broyden)= 0.30253E-03 rms(prec ) = 0.60834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9084 6.3004 3.0407 2.4678 2.1433 1.7152 1.1668 1.1668 1.0653 1.0653 0.9272 0.9272 0.9151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7627.52519607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97342681 PAW double counting = 9060.30527291 -9072.44044580 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.11053942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.12181570 eV energy without entropy = -63.13341206 energy(sigma->0) = -63.12568116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.1125483E-03 (-0.8825961E-06) number of electron 75.9999646 magnetization augmentation part 11.1968895 magnetization Broyden mixing: rms(total) = 0.22185E-03 rms(broyden)= 0.22175E-03 rms(prec ) = 0.32928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9328 6.8929 3.2505 2.5784 2.3385 1.7242 1.2523 1.2523 1.0208 0.9198 0.9451 0.9451 1.0030 1.0030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7627.54338532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97385489 PAW double counting = 9060.14338478 -9072.27913531 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.09231315 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.12192825 eV energy without entropy = -63.13352461 energy(sigma->0) = -63.12579370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2652337E-04 (-0.2135887E-06) number of electron 75.9999646 magnetization augmentation part 11.1969199 magnetization Broyden mixing: rms(total) = 0.11754E-03 rms(broyden)= 0.11743E-03 rms(prec ) = 0.18055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9932 7.4614 3.6900 2.6445 2.3290 1.7982 1.7982 1.1659 1.1659 1.0741 1.0741 0.9308 0.9308 0.9585 0.8835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7627.53844603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97352129 PAW double counting = 9059.74578418 -9071.88135813 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.09712195 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.12195478 eV energy without entropy = -63.13355113 energy(sigma->0) = -63.12582023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.2019700E-04 (-0.1370946E-06) number of electron 75.9999646 magnetization augmentation part 11.1969449 magnetization Broyden mixing: rms(total) = 0.12488E-03 rms(broyden)= 0.12482E-03 rms(prec ) = 0.15855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9368 7.5053 3.9211 2.6809 2.2930 2.0477 1.4523 1.0639 1.0639 1.1382 1.1382 0.9184 0.9405 0.9405 0.9742 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7627.53520756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97330344 PAW double counting = 9059.72599128 -9071.86132905 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.10039895 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.12197497 eV energy without entropy = -63.13357133 energy(sigma->0) = -63.12584043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3679930E-05 (-0.3126616E-07) number of electron 75.9999646 magnetization augmentation part 11.1969449 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2009.93156572 -Hartree energ DENC = -7627.53793586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97349360 PAW double counting = 9059.74835675 -9071.88382128 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.09773772 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.12197865 eV energy without entropy = -63.13357501 energy(sigma->0) = -63.12584411 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.2238 2 -95.7987 3 -76.9680 4 -86.1587 5 -86.1801 6 -86.2218 7 -85.6377 8 -85.2342 9 -86.5656 10 -85.5080 11 -86.5410 12 -85.5572 E-fermi : -6.3832 XC(G=0): -2.1508 alpha+bet : -1.1474 k-point 1 : 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20.07864 Ewald -251.99932 3336.72008 -1074.79400 196.66221 -5.26485 -158.96366 Hartree 1629.46316 5053.20593 944.87013 99.56045 -31.01467 -138.07044 E(xc) -408.55124 -408.70402 -408.78428 0.38320 0.06641 -0.06965 Local -2452.30545 -9495.35825 -958.30690 -272.94164 53.43227 295.82140 n-local -302.91508 -309.89998 -305.72646 1.72033 4.07913 -0.31901 augment 149.47831 153.65653 150.72925 -2.82412 -2.15802 0.12495 Kinetic 1604.84942 1640.75078 1620.93569 -20.91097 -20.08433 0.88664 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.9015631 -9.5502802 -10.9979283 1.6494702 -0.9440653 -0.5897684 in kB -19.0684146 -15.3012424 -17.6206315 2.6427438 -1.5125601 -0.9449136 external PRESSURE = -17.3300962 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct 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----------------------------------------------------------------------------------------------- -.290E+01 0.145E+01 0.116E+01 0.568E-13 0.227E-12 0.107E-12 0.292E+01 -.145E+01 -.115E+01 0.702E-03 0.458E-03 -.155E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15070 7.61761 5.29419 0.165582 -0.116932 -0.203965 3.40082 3.24145 5.36556 -0.181670 -0.644661 0.229774 4.22875 6.13705 5.22728 0.053901 -0.065855 -0.161600 3.15374 8.40934 3.92587 0.078291 0.090722 0.072681 3.86070 8.39301 6.47357 -0.195154 0.161254 -0.039321 1.66078 7.23825 5.65019 0.150393 -0.081448 0.058058 2.55789 4.44884 5.98300 0.130342 -0.343417 0.145954 3.15662 2.04443 6.39005 0.001920 -0.021557 -0.080650 5.48199 6.67933 4.86998 0.165162 0.167770 -0.111090 2.72561 2.83300 3.98443 0.287459 0.088439 0.105763 3.87347 5.34881 4.04409 -0.047623 0.602124 -0.051557 4.99296 3.33639 5.26449 -0.608604 0.163560 0.035952 ----------------------------------------------------------------------------------- total drift: 0.014727 0.005389 0.003639 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.1219786522 eV energy without entropy= -63.1335750107 energy(sigma->0) = -63.12584411 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.635 0.939 0.488 2.062 2 0.607 0.930 0.531 2.067 3 1.063 1.836 0.038 2.936 4 1.476 3.744 0.006 5.227 5 1.476 3.745 0.006 5.228 6 1.477 3.744 0.006 5.227 7 1.475 3.752 0.006 5.233 8 1.473 3.752 0.006 5.231 9 1.494 3.646 0.012 5.152 10 1.474 3.748 0.006 5.229 11 1.494 3.643 0.009 5.147 12 1.475 3.743 0.006 5.224 -------------------------------------------------- tot 15.62 37.22 1.12 53.96 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): 177.481 User time (sec): 176.618 System time (sec): 0.864 Elapsed time (sec): 177.635 Maximum memory used (kb): 911576. Average memory used (kb): N/A Minor page faults: 164486 Major page faults: 0 Voluntary context switches: 2807