vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:59:30 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.323 0.771 0.525- 6 1.58 5 1.58 4 1.58 3 1.84 2 0.333 0.304 0.544- 12 1.51 8 1.61 10 1.61 7 1.64 3 0.433 0.624 0.514- 9 1.43 11 1.43 1 1.84 4 0.319 0.861 0.395- 1 1.58 5 0.385 0.854 0.643- 1 1.58 6 0.178 0.726 0.567- 1 1.58 7 0.245 0.422 0.617- 2 1.64 8 0.298 0.171 0.627- 2 1.61 9 0.553 0.686 0.470- 3 1.43 10 0.278 0.295 0.393- 2 1.61 11 0.398 0.537 0.406- 3 1.43 12 0.483 0.322 0.546- 2 1.51 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) 0.322730630 0.770787760 0.524609540 0.332639850 0.304192430 0.544258700 0.432742050 0.623836740 0.514170520 0.319048770 0.861099650 0.394736800 0.385270100 0.853887730 0.643118910 0.177663940 0.725600370 0.566600530 0.244698930 0.422116900 0.616891190 0.297996160 0.171269410 0.627356370 0.553485830 0.686369590 0.470371080 0.277607920 0.294689400 0.393249540 0.397854110 0.537083290 0.405787510 0.482665440 0.321818520 0.546120050 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) 0.32273063 0.77078776 0.52460954 0.33263985 0.30419243 0.54425870 0.43274205 0.62383674 0.51417052 0.31904877 0.86109965 0.39473680 0.38527010 0.85388773 0.64311891 0.17766394 0.72560037 0.56660053 0.24469893 0.42211690 0.61689119 0.29799616 0.17126941 0.62735637 0.55348583 0.68636959 0.47037108 0.27760792 0.29468940 0.39324954 0.39785411 0.53708329 0.40578751 0.48266544 0.32181852 0.54612005 position of ions in cartesian coordinates (Angst): 3.22730630 7.70787760 5.24609540 3.32639850 3.04192430 5.44258700 4.32742050 6.23836740 5.14170520 3.19048770 8.61099650 3.94736800 3.85270100 8.53887730 6.43118910 1.77663940 7.25600370 5.66600530 2.44698930 4.22116900 6.16891190 2.97996160 1.71269410 6.27356370 5.53485830 6.86369590 4.70371080 2.77607920 2.94689400 3.93249540 3.97854110 5.37083290 4.05787510 4.82665440 3.21818520 5.46120050 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2276 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7979657E+03 (-0.2595951E+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 = 1868.61279479 -Hartree energ DENC = -7362.43374957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58155432 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00401276 eigenvalues EBANDS = -456.61278106 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 797.96569989 eV energy without entropy = 797.96168713 energy(sigma->0) = 797.96436230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6963414E+03 (-0.6794454E+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 = 1868.61279479 -Hartree energ DENC = -7362.43374957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58155432 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00227533 eigenvalues EBANDS = -1152.95243880 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.62430472 eV energy without entropy = 101.62202939 energy(sigma->0) = 101.62354628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.1648905E+03 (-0.1645440E+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 = 1868.61279479 -Hartree energ DENC = -7362.43374957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58155432 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01199221 eigenvalues EBANDS = -1317.85261461 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.26615421 eV energy without entropy = -63.27814641 energy(sigma->0) = -63.27015161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4670065E+01 (-0.4653016E+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 = 1868.61279479 -Hartree energ DENC = -7362.43374957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58155432 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159904 eigenvalues EBANDS = -1322.52228597 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.93621874 eV energy without entropy = -67.94781778 energy(sigma->0) = -67.94008508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) :-0.5444643E-01 (-0.5428432E-01) number of electron 75.9999698 magnetization augmentation part 12.0654197 magnetization Broyden mixing: rms(total) = 0.19803E+01 rms(broyden)= 0.19761E+01 rms(prec ) = 0.22699E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7362.43374957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58155432 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1322.57672986 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.99066516 eV energy without entropy = -68.00226167 energy(sigma->0) = -67.99453066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.4643860E+01 (-0.1892154E+01) number of electron 75.9999717 magnetization augmentation part 11.2322172 magnetization Broyden mixing: rms(total) = 0.10913E+01 rms(broyden)= 0.10906E+01 rms(prec ) = 0.11418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7461.51981859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18456932 PAW double counting = 6566.54638811 -6581.28463351 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1222.63020580 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34680543 eV energy without entropy = -63.35840189 energy(sigma->0) = -63.35067092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1558492E+00 (-0.9272490E-01) number of electron 75.9999717 magnetization augmentation part 11.2032293 magnetization Broyden mixing: rms(total) = 0.39881E+00 rms(broyden)= 0.39878E+00 rms(prec ) = 0.43172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 1.0560 1.6146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7472.79853403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02072478 PAW double counting = 8051.63293262 -8065.01140292 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1213.39157177 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.19095628 eV energy without entropy = -63.20255275 energy(sigma->0) = -63.19482177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.2107188E-02 (-0.8670971E-02) number of electron 75.9999717 magnetization augmentation part 11.2047505 magnetization Broyden mixing: rms(total) = 0.13693E+00 rms(broyden)= 0.13692E+00 rms(prec ) = 0.15275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 2.3884 1.0566 1.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7479.04689475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45927187 PAW double counting = 8837.40069786 -8849.98813291 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1208.37068619 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.18884909 eV energy without entropy = -63.20044555 energy(sigma->0) = -63.19271458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1093488E-01 (-0.1982911E-02) number of electron 75.9999717 magnetization augmentation part 11.1995897 magnetization Broyden mixing: rms(total) = 0.33215E-01 rms(broyden)= 0.33203E-01 rms(prec ) = 0.39317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.4133 1.5096 0.9871 0.9871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7484.26316210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80063971 PAW double counting = 9245.58410487 -9257.77048051 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1203.90778097 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.19978398 eV energy without entropy = -63.21138044 energy(sigma->0) = -63.20364946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1464050E-02 (-0.4223387E-03) number of electron 75.9999717 magnetization augmentation part 11.1990576 magnetization Broyden mixing: rms(total) = 0.16955E-01 rms(broyden)= 0.16942E-01 rms(prec ) = 0.21171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 2.4646 1.8235 0.9438 0.9438 0.9326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7485.22799410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83222348 PAW double counting = 9209.20942049 -9221.37716809 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1202.99462483 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20124803 eV energy without entropy = -63.21284449 energy(sigma->0) = -63.20511351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.1114607E-02 (-0.6102762E-04) number of electron 75.9999717 magnetization augmentation part 11.1993376 magnetization Broyden mixing: rms(total) = 0.72969E-02 rms(broyden)= 0.72953E-02 rms(prec ) = 0.11409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 2.5298 2.0204 1.1023 1.1023 0.8695 0.9902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7485.70088483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84409097 PAW double counting = 9188.29943058 -9200.45898463 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1202.54290976 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20236263 eV energy without entropy = -63.21395910 energy(sigma->0) = -63.20622812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1163255E-02 (-0.2602220E-04) number of electron 75.9999717 magnetization augmentation part 11.1994256 magnetization Broyden mixing: rms(total) = 0.26629E-02 rms(broyden)= 0.26597E-02 rms(prec ) = 0.65575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.6881 2.3545 1.4928 1.0145 1.0145 0.8798 0.8798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7486.11433100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85092824 PAW double counting = 9171.49418806 -9183.65443637 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1202.13676984 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20352589 eV energy without entropy = -63.21512235 energy(sigma->0) = -63.20739138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1055327E-02 (-0.1298513E-04) number of electron 75.9999717 magnetization augmentation part 11.1993715 magnetization Broyden mixing: rms(total) = 0.28038E-02 rms(broyden)= 0.28031E-02 rms(prec ) = 0.45907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5343 2.8930 2.4691 1.8344 1.1339 1.1339 1.0043 0.9030 0.9030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7486.49964565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85598489 PAW double counting = 9161.75565039 -9173.91798469 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1201.75548118 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20458121 eV energy without entropy = -63.21617768 energy(sigma->0) = -63.20844670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.7864439E-03 (-0.1381998E-04) number of electron 75.9999717 magnetization augmentation part 11.1988157 magnetization Broyden mixing: rms(total) = 0.15331E-02 rms(broyden)= 0.15319E-02 rms(prec ) = 0.26489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5710 3.3039 2.4792 2.1620 1.3385 1.0534 1.0534 0.8622 0.9430 0.9430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7486.80097964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86001555 PAW double counting = 9165.62808767 -9177.79143213 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1201.45795415 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20536766 eV energy without entropy = -63.21696412 energy(sigma->0) = -63.20923315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 755 total energy-change (2. order) :-0.3398667E-03 (-0.2760820E-05) number of electron 75.9999717 magnetization augmentation part 11.1990622 magnetization Broyden mixing: rms(total) = 0.68881E-03 rms(broyden)= 0.68825E-03 rms(prec ) = 0.14520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6596 3.9150 2.6650 2.2131 1.4957 1.3540 1.0727 1.0727 0.9362 0.9357 0.9357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7486.92267720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85897233 PAW double counting = 9168.46377575 -9180.62431544 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1201.33835800 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20570753 eV energy without entropy = -63.21730399 energy(sigma->0) = -63.20957301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2177633E-03 (-0.2111490E-05) number of electron 75.9999717 magnetization augmentation part 11.1991090 magnetization Broyden mixing: rms(total) = 0.48799E-03 rms(broyden)= 0.48729E-03 rms(prec ) = 0.87781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7334 4.8701 2.7220 2.3507 1.7978 1.2150 1.2150 1.0505 1.0505 0.9154 0.9404 0.9404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7487.02392216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85903314 PAW double counting = 9169.31605505 -9181.47672076 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1201.23726560 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20592529 eV energy without entropy = -63.21752175 energy(sigma->0) = -63.20979078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.1029566E-03 (-0.5687829E-06) number of electron 75.9999717 magnetization augmentation part 11.1990993 magnetization Broyden mixing: rms(total) = 0.28340E-03 rms(broyden)= 0.28322E-03 rms(prec ) = 0.51606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8162 5.8642 2.8744 2.4095 1.9901 1.2894 1.2894 1.1880 1.0600 1.0600 0.9265 0.9213 0.9213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7487.05949352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85936854 PAW double counting = 9169.59377214 -9181.75448770 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1201.20208275 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20602825 eV energy without entropy = -63.21762471 energy(sigma->0) = -63.20989373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.6666449E-04 (-0.4513935E-06) number of electron 75.9999717 magnetization augmentation part 11.1990667 magnetization Broyden mixing: rms(total) = 0.21790E-03 rms(broyden)= 0.21776E-03 rms(prec ) = 0.34227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8670 6.4260 3.0436 2.4930 2.2241 1.6515 1.2679 1.2679 0.9379 0.9379 1.0563 0.9352 1.0147 1.0147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7487.08485639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85972075 PAW double counting = 9169.27382767 -9181.43493548 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1201.17674649 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20609491 eV energy without entropy = -63.21769137 energy(sigma->0) = -63.20996040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3363335E-04 (-0.2116303E-06) number of electron 75.9999717 magnetization augmentation part 11.1990879 magnetization Broyden mixing: rms(total) = 0.10125E-03 rms(broyden)= 0.10112E-03 rms(prec ) = 0.17021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9118 7.0858 3.4184 2.6456 2.3373 1.7758 1.2267 1.2267 1.1977 0.9257 0.9257 1.0735 1.0735 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7487.08642908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85950963 PAW double counting = 9168.94555740 -9181.10664070 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1201.17502082 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20612854 eV energy without entropy = -63.21772500 energy(sigma->0) = -63.20999403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.1527616E-04 (-0.9756329E-07) number of electron 75.9999717 magnetization augmentation part 11.1990875 magnetization Broyden mixing: rms(total) = 0.11673E-03 rms(broyden)= 0.11670E-03 rms(prec ) = 0.15026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 7.0709 3.6167 2.6455 2.2945 1.8897 1.1369 1.1369 1.2390 1.2390 0.9323 0.9323 1.0594 1.0594 0.9099 0.9099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7487.08891569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85947576 PAW double counting = 9168.87616113 -9181.03723013 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1201.17252991 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20614382 eV energy without entropy = -63.21774028 energy(sigma->0) = -63.21000931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4986207E-05 (-0.3204654E-07) number of electron 75.9999717 magnetization augmentation part 11.1990875 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1868.61279479 -Hartree energ DENC = -7487.09003783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85952293 PAW double counting = 9168.93229829 -9181.09334782 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1201.17147940 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.20614881 eV energy without entropy = -63.21774527 energy(sigma->0) = -63.21001429 -------------------------------------------------------------------------------------------------------- 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 -96.0769 2 -95.8652 3 -76.9148 4 -86.0795 5 -85.9627 6 -86.0688 7 -85.3120 8 -85.4686 9 -86.4007 10 -85.4608 11 -86.5337 12 -86.2765 E-fermi : -6.2592 XC(G=0): -2.1664 alpha+bet : -1.1474 k-point 1 : 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-30.0615 2.00000 5 -30.0108 2.00000 6 -29.9352 2.00000 7 -29.7761 2.00000 8 -29.3918 2.00000 9 -29.1736 2.00000 10 -20.0630 2.00000 11 -14.6355 2.00000 12 -14.0457 2.00000 13 -13.9991 2.00000 14 -13.1345 2.00000 15 -12.5313 2.00000 16 -12.3053 2.00000 17 -12.2789 2.00000 18 -12.2225 2.00000 19 -12.0385 2.00000 20 -11.7421 2.00000 21 -11.0577 2.00000 22 -10.9506 2.00000 23 -10.9160 2.00000 24 -10.8836 2.00000 25 -10.7805 2.00000 26 -10.4411 2.00000 27 -10.4142 2.00000 28 -10.3378 2.00000 29 -10.2590 2.00000 30 -10.2232 2.00000 31 -9.8736 2.00000 32 -9.8651 2.00000 33 -9.7506 2.00000 34 -9.5899 2.00000 35 -9.4622 2.00000 36 -9.3656 2.00000 37 -9.2455 2.00000 38 -6.4280 2.00101 39 -1.7657 -0.00000 40 -1.5034 -0.00000 41 -0.5440 0.00000 42 -0.2895 0.00000 43 1.2004 0.00000 44 1.5403 0.00000 45 1.6962 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -31.8177 2.00000 2 -30.8917 2.00000 3 -30.6988 2.00000 4 -30.0611 2.00000 5 -30.0111 2.00000 6 -29.9354 2.00000 7 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20.07864 Ewald -439.25911 3443.46052 -1135.59338 256.02613 -6.14424 -233.30976 Hartree 1460.54228 5133.38282 893.16607 138.04817 -25.83040 -194.00468 E(xc) -408.69318 -408.60386 -408.72711 0.33971 0.14087 -0.07385 Local -2099.30373 -9676.48702 -848.56108 -367.49975 47.07773 422.65809 n-local -302.09888 -308.65547 -306.84054 3.03741 2.85284 -1.43794 augment 150.18509 152.64297 150.98487 -3.21276 -1.79464 0.70518 Kinetic 1611.24499 1631.60456 1622.86359 -23.96639 -16.70161 6.12045 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.3038994 -12.5768470 -12.6289470 2.7725173 -0.3994556 0.6574833 in kB -11.7021421 -20.1503391 -20.2338125 4.4420644 -0.6399988 1.0534049 external PRESSURE = -17.3620979 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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----------------------------------------------------------------------------------------------- 0.633E+01 0.145E+02 0.327E+01 0.568E-13 -.426E-13 0.284E-13 -.632E+01 -.145E+02 -.326E+01 0.731E-03 0.119E-03 -.720E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.22731 7.70788 5.24610 0.071323 -0.011341 0.001164 3.32640 3.04192 5.44259 -4.474793 0.063375 0.216787 4.32742 6.23837 5.14171 -0.104043 0.235153 0.247740 3.19049 8.61100 3.94737 -0.003585 -0.174214 -0.087085 3.85270 8.53888 6.43119 0.172028 -0.011585 0.101453 1.77664 7.25600 5.66601 -0.060080 -0.183496 -0.160625 2.44699 4.22117 6.16891 1.100301 -1.012366 -0.608862 2.97996 1.71269 6.27356 0.132103 0.387838 -0.496914 5.53486 6.86370 4.70371 0.129104 -0.004163 -0.105169 2.77608 2.94689 3.93250 0.344539 -0.229395 0.831294 3.97854 5.37083 4.05788 -0.148724 0.518625 -0.095271 4.82665 3.21819 5.46120 2.841828 0.421570 0.155489 ----------------------------------------------------------------------------------- total drift: 0.007270 -0.012147 0.013382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.2061488055 eV energy without entropy= -63.2177452667 energy(sigma->0) = -63.21001429 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.939 0.488 2.063 2 0.612 0.948 0.548 2.108 3 1.056 1.841 0.039 2.936 4 1.476 3.745 0.006 5.227 5 1.476 3.749 0.006 5.231 6 1.476 3.747 0.006 5.229 7 1.475 3.732 0.005 5.212 8 1.474 3.744 0.006 5.223 9 1.494 3.644 0.011 5.149 10 1.475 3.740 0.006 5.221 11 1.494 3.645 0.010 5.150 12 1.475 3.779 0.008 5.262 -------------------------------------------------- tot 15.62 37.25 1.14 54.01 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 180.331 User time (sec): 179.564 System time (sec): 0.768 Elapsed time (sec): 180.441 Maximum memory used (kb): 908132. Average memory used (kb): N/A Minor page faults: 164895 Major page faults: 0 Voluntary context switches: 2315