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 01:05:57 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 0.307 0.764 0.529- 4 1.57 5 1.58 6 1.58 3 1.90 2 0.347 0.339 0.524- 8 1.59 10 1.61 7 1.63 12 1.68 11 1.98 3 0.415 0.608 0.531- 9 1.37 11 1.61 1 1.90 4 0.315 0.845 0.395- 1 1.57 5 0.386 0.836 0.645- 1 1.58 6 0.158 0.732 0.573- 1 1.58 7 0.249 0.453 0.587- 2 1.63 8 0.335 0.231 0.639- 2 1.59 9 0.535 0.658 0.491- 3 1.37 10 0.261 0.290 0.398- 2 1.61 11 0.403 0.496 0.415- 3 1.61 2 1.98 12 0.514 0.321 0.521- 2 1.68 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) 0.306858820 0.763784320 0.529353750 0.347428790 0.339195810 0.523510550 0.414530130 0.607651240 0.530762370 0.315250460 0.845221960 0.395422630 0.385674550 0.836100480 0.645320930 0.158027470 0.732490690 0.572755450 0.248664560 0.452883220 0.586839360 0.335361410 0.230624900 0.639035820 0.535133230 0.658297280 0.490630230 0.260506450 0.290290850 0.397597760 0.402679410 0.495505720 0.415466530 0.514288470 0.320705300 0.520575360 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) 0.30685882 0.76378432 0.52935375 0.34742879 0.33919581 0.52351055 0.41453013 0.60765124 0.53076237 0.31525046 0.84522196 0.39542263 0.38567455 0.83610048 0.64532093 0.15802747 0.73249069 0.57275545 0.24866456 0.45288322 0.58683936 0.33536141 0.23062490 0.63903582 0.53513323 0.65829728 0.49063023 0.26050645 0.29029085 0.39759776 0.40267941 0.49550572 0.41546653 0.51428847 0.32070530 0.52057536 position of ions in cartesian coordinates (Angst): 3.06858820 7.63784320 5.29353750 3.47428790 3.39195810 5.23510550 4.14530130 6.07651240 5.30762370 3.15250460 8.45221960 3.95422630 3.85674550 8.36100480 6.45320930 1.58027470 7.32490690 5.72755450 2.48664560 4.52883220 5.86839360 3.35361410 2.30624900 6.39035820 5.35133230 6.58297280 4.90630230 2.60506450 2.90290850 3.97597760 4.02679410 4.95505720 4.15466530 5.14288470 3.20705300 5.20575360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2290 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.7920222E+03 (-0.2599036E+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 = 2064.41654311 -Hartree energ DENC = -7562.46056704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75377944 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02497486 eigenvalues EBANDS = -458.52641964 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 792.02217940 eV energy without entropy = 791.99720453 energy(sigma->0) = 792.01385444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6893510E+03 (-0.6714704E+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 = 2064.41654311 -Hartree energ DENC = -7562.46056704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75377944 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00311441 eigenvalues EBANDS = -1147.85554887 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.67118970 eV energy without entropy = 102.66807530 energy(sigma->0) = 102.67015157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) :-0.1649010E+03 (-0.1644525E+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 = 2064.41654311 -Hartree energ DENC = -7562.46056704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75377944 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01279991 eigenvalues EBANDS = -1312.76621541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22979134 eV energy without entropy = -62.24259125 energy(sigma->0) = -62.23405798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.4863711E+01 (-0.4835647E+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 = 2064.41654311 -Hartree energ DENC = -7562.46056704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75377944 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159780 eigenvalues EBANDS = -1317.62872440 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.09350243 eV energy without entropy = -67.10510023 energy(sigma->0) = -67.09736836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5865157E-01 (-0.5847392E-01) number of electron 75.9999930 magnetization augmentation part 12.0647104 magnetization Broyden mixing: rms(total) = 0.19222E+01 rms(broyden)= 0.19181E+01 rms(prec ) = 0.22414E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7562.46056704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75377944 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1317.68737447 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.15215399 eV energy without entropy = -67.16375030 energy(sigma->0) = -67.15601943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5036249E+01 (-0.1945934E+01) number of electron 75.9999939 magnetization augmentation part 11.2055016 magnetization Broyden mixing: rms(total) = 0.10247E+01 rms(broyden)= 0.10239E+01 rms(prec ) = 0.10864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 1.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7660.15520025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32647366 PAW double counting = 6469.39433062 -6484.14121705 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1218.70093492 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.11590461 eV energy without entropy = -62.12750105 energy(sigma->0) = -62.11977009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1944008E+00 (-0.1466176E+00) number of electron 75.9999935 magnetization augmentation part 11.1870592 magnetization Broyden mixing: rms(total) = 0.40469E+00 rms(broyden)= 0.40463E+00 rms(prec ) = 0.45118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 1.0791 1.5189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7669.24280530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03933094 PAW double counting = 7731.50890384 -7744.80859291 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1211.57898375 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92150386 eV energy without entropy = -61.93310028 energy(sigma->0) = -61.92536933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.5329261E-01 (-0.1499491E-01) number of electron 75.9999936 magnetization augmentation part 11.1869422 magnetization Broyden mixing: rms(total) = 0.15436E+00 rms(broyden)= 0.15431E+00 rms(prec ) = 0.18414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 2.2318 0.9710 1.0934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7674.54873047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42872029 PAW double counting = 8384.67849894 -8397.19889356 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1207.38844976 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.86821125 eV energy without entropy = -61.87980765 energy(sigma->0) = -61.87207672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.1407212E-01 (-0.3642669E-02) number of electron 75.9999935 magnetization augmentation part 11.1843839 magnetization Broyden mixing: rms(total) = 0.36148E-01 rms(broyden)= 0.36108E-01 rms(prec ) = 0.63856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 2.3817 1.2973 0.8906 1.0825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7678.47380219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71852578 PAW double counting = 8750.55422117 -8762.66380323 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1204.14992396 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85413913 eV energy without entropy = -61.86573554 energy(sigma->0) = -61.85800460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.4093733E-02 (-0.1363591E-02) number of electron 75.9999935 magnetization augmentation part 11.1791754 magnetization Broyden mixing: rms(total) = 0.23016E-01 rms(broyden)= 0.22999E-01 rms(prec ) = 0.42963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 2.4497 1.7969 0.9574 0.9574 0.8903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7679.99043400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80593086 PAW double counting = 8778.61824486 -8790.67236759 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.77206285 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85004539 eV energy without entropy = -61.86164182 energy(sigma->0) = -61.85391087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.8243780E-03 (-0.3071157E-03) number of electron 75.9999935 magnetization augmentation part 11.1811022 magnetization Broyden mixing: rms(total) = 0.98934E-02 rms(broyden)= 0.98748E-02 rms(prec ) = 0.26747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 2.5640 2.1270 1.0947 0.9293 1.0272 1.0272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.31806060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81095712 PAW double counting = 8746.59292486 -8758.62727163 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.46841409 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.84922102 eV energy without entropy = -61.86081744 energy(sigma->0) = -61.85308649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.1508386E-02 (-0.1905238E-03) number of electron 75.9999935 magnetization augmentation part 11.1807344 magnetization Broyden mixing: rms(total) = 0.71828E-02 rms(broyden)= 0.71773E-02 rms(prec ) = 0.17013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 2.8522 2.3197 1.4704 0.9379 0.9379 0.9443 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.59559941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81698135 PAW double counting = 8727.31671749 -8739.35831747 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.19115468 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85072940 eV energy without entropy = -61.86232583 energy(sigma->0) = -61.85459488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.2666205E-02 (-0.1133690E-03) number of electron 75.9999935 magnetization augmentation part 11.1806714 magnetization Broyden mixing: rms(total) = 0.69623E-02 rms(broyden)= 0.69496E-02 rms(prec ) = 0.11215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6212 3.7412 2.4619 1.8548 1.0726 1.0726 0.9753 0.8957 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.58783262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80899047 PAW double counting = 8722.53214992 -8734.57971368 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.18763302 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85339561 eV energy without entropy = -61.86499203 energy(sigma->0) = -61.85726108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.2258244E-02 (-0.6205942E-04) number of electron 75.9999935 magnetization augmentation part 11.1801362 magnetization Broyden mixing: rms(total) = 0.37307E-02 rms(broyden)= 0.37284E-02 rms(prec ) = 0.63931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6032 4.2162 2.4607 2.0688 1.0847 1.0847 0.9783 0.9073 0.9073 0.7205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.56216820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80462536 PAW double counting = 8729.62184177 -8741.67200076 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.20859534 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85565385 eV energy without entropy = -61.86725028 energy(sigma->0) = -61.85951933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.1301544E-02 (-0.1306234E-04) number of electron 75.9999935 magnetization augmentation part 11.1803921 magnetization Broyden mixing: rms(total) = 0.19097E-02 rms(broyden)= 0.19088E-02 rms(prec ) = 0.39519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7070 4.9857 2.5568 2.1985 1.2697 1.2697 1.0299 1.0299 0.9400 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.50508586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80042682 PAW double counting = 8738.13504462 -8750.18273738 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.26524693 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85695540 eV energy without entropy = -61.86855182 energy(sigma->0) = -61.86082087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.8262052E-03 (-0.4995794E-05) number of electron 75.9999935 magnetization augmentation part 11.1804066 magnetization Broyden mixing: rms(total) = 0.11306E-02 rms(broyden)= 0.11297E-02 rms(prec ) = 0.23902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8632 6.2109 2.9002 2.3259 2.1912 1.0757 1.0757 1.0272 1.0272 0.9279 0.8667 0.8667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.48955291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79846698 PAW double counting = 8740.80832371 -8752.85698562 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.27867709 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85778160 eV energy without entropy = -61.86937803 energy(sigma->0) = -61.86164708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 763 total energy-change (2. order) :-0.6284235E-03 (-0.4489855E-05) number of electron 75.9999935 magnetization augmentation part 11.1805347 magnetization Broyden mixing: rms(total) = 0.85083E-03 rms(broyden)= 0.85058E-03 rms(prec ) = 0.12282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9200 6.8371 3.2570 2.4604 2.1889 1.2074 1.2074 1.1538 1.0256 1.0256 0.9080 0.8841 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.47032685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79705026 PAW double counting = 8741.89791905 -8753.94652775 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.29716805 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85841002 eV energy without entropy = -61.87000645 energy(sigma->0) = -61.86227550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1865983E-03 (-0.9979646E-06) number of electron 75.9999935 magnetization augmentation part 11.1804265 magnetization Broyden mixing: rms(total) = 0.46920E-03 rms(broyden)= 0.46902E-03 rms(prec ) = 0.64581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9614 7.1970 3.6171 2.5513 2.0860 2.0860 1.1994 1.0658 1.0658 0.9228 0.9723 0.9723 0.8810 0.8810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.47442897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79773560 PAW double counting = 8740.57853283 -8752.62780635 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.29327306 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85859662 eV energy without entropy = -61.87019305 energy(sigma->0) = -61.86246210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.6402196E-04 (-0.3434058E-06) number of electron 75.9999935 magnetization augmentation part 11.1804426 magnetization Broyden mixing: rms(total) = 0.17248E-03 rms(broyden)= 0.17239E-03 rms(prec ) = 0.26901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0345 7.8708 4.1605 2.5684 2.3647 2.1084 1.3003 1.3003 1.0873 1.0873 0.9139 0.9722 0.9722 0.8884 0.8884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.47015031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79768699 PAW double counting = 8739.85164158 -8751.90069677 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.29778546 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85866064 eV energy without entropy = -61.87025707 energy(sigma->0) = -61.86252612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.2619110E-04 (-0.1795851E-06) number of electron 75.9999935 magnetization augmentation part 11.1804525 magnetization Broyden mixing: rms(total) = 0.13017E-03 rms(broyden)= 0.13003E-03 rms(prec ) = 0.17681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0342 8.0524 4.4541 2.8662 2.4514 1.9701 1.6265 1.1570 1.1570 1.0832 1.0832 0.9043 0.9697 0.9697 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.46979471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79769783 PAW double counting = 8739.54281135 -8751.59187547 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.29816916 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85868684 eV energy without entropy = -61.87028326 energy(sigma->0) = -61.86255231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1043617E-04 (-0.5016101E-07) number of electron 75.9999935 magnetization augmentation part 11.1804491 magnetization Broyden mixing: rms(total) = 0.51337E-04 rms(broyden)= 0.51286E-04 rms(prec ) = 0.74798E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0445 8.1822 4.7514 3.0096 2.4947 2.1500 1.8988 1.1749 1.1749 0.8863 0.8863 1.1325 0.9903 0.9903 0.9140 1.0381 1.0381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.46907138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79769105 PAW double counting = 8739.51843515 -8751.56746777 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.29892766 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85869727 eV energy without entropy = -61.87029370 energy(sigma->0) = -61.86256275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.6838037E-05 (-0.2977405E-07) number of electron 75.9999935 magnetization augmentation part 11.1804491 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2064.41654311 -Hartree energ DENC = -7680.46813709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79767758 PAW double counting = 8739.61380883 -8751.66281365 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.29988309 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.85870411 eV energy without entropy = -61.87030054 energy(sigma->0) = -61.86256959 -------------------------------------------------------------------------------------------------------- average 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2.00000 33 -9.3443 2.00000 34 -8.9449 2.00000 35 -8.8027 2.00000 36 -8.5643 2.00000 37 -7.9712 2.00000 38 -7.2228 1.99647 39 -4.6747 -0.00000 40 -1.4483 0.00000 41 -1.1667 0.00000 42 0.2114 0.00000 43 0.6414 0.00000 44 1.1271 0.00000 45 1.3511 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.8537 2.00000 2 -31.2551 2.00000 3 -30.6725 2.00000 4 -30.6334 2.00000 5 -30.5288 2.00000 6 -29.4927 2.00000 7 -28.8851 2.00000 8 -28.7149 2.00000 9 -28.0903 2.00000 10 -20.8146 2.00000 11 -15.2608 2.00000 12 -14.5956 2.00000 13 -13.9557 2.00000 14 -13.7150 2.00000 15 -13.0022 2.00000 16 -12.8094 2.00000 17 -12.6748 2.00000 18 -11.7682 2.00000 19 -11.7006 2.00000 20 -11.5094 2.00000 21 -11.4574 2.00000 22 -11.4074 2.00000 23 -11.3871 2.00000 24 -11.0161 2.00000 25 -10.9192 2.00000 26 -10.8000 2.00000 27 -10.6066 2.00000 28 -10.4125 2.00000 29 -10.1406 2.00000 30 -9.9760 2.00000 31 -9.7334 2.00000 32 -9.5133 2.00000 33 -9.3455 2.00000 34 -8.9464 2.00000 35 -8.8040 2.00000 36 -8.5656 2.00000 37 -7.9727 2.00000 38 -7.2244 2.00015 39 -4.6764 -0.00000 40 -1.4639 0.00000 41 -1.1428 0.00000 42 0.2650 0.00000 43 0.6465 0.00000 44 0.8678 0.00000 45 1.3977 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8537 2.00000 2 -31.2551 2.00000 3 -30.6727 2.00000 4 -30.6335 2.00000 5 -30.5285 2.00000 6 -29.4930 2.00000 7 -28.8847 2.00000 8 -28.7151 2.00000 9 -28.0901 2.00000 10 -20.8146 2.00000 11 -15.2606 2.00000 12 -14.5957 2.00000 13 -13.9560 2.00000 14 -13.7157 2.00000 15 -13.0033 2.00000 16 -12.8089 2.00000 17 -12.6733 2.00000 18 -11.7622 2.00000 19 -11.7022 2.00000 20 -11.5073 2.00000 21 -11.4524 2.00000 22 -11.4095 2.00000 23 -11.3906 2.00000 24 -11.0179 2.00000 25 -10.9239 2.00000 26 -10.8039 2.00000 27 -10.6075 2.00000 28 -10.4118 2.00000 29 -10.1391 2.00000 30 -9.9760 2.00000 31 -9.7322 2.00000 32 -9.5127 2.00000 33 -9.3459 2.00000 34 -8.9454 2.00000 35 -8.8041 2.00000 36 -8.5650 2.00000 37 -7.9728 2.00000 38 -7.2250 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-2.050 0.154 0.035 0.730 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald -66.58153 3331.41030 -1200.41715 146.20043 -40.11084 -217.51316 Hartree 1787.82369 5033.71534 858.92451 65.59720 -15.65031 -164.01011 E(xc) -408.03512 -408.18023 -408.64764 0.33116 -0.09564 -0.27991 Local -2796.13966 -9462.70208 -752.65295 -192.24005 68.04026 373.84489 n-local -304.83297 -309.39195 -305.59095 1.03055 4.05724 0.09760 augment 149.60734 152.69920 151.48725 -2.06154 -1.81117 0.84847 Kinetic 1604.77580 1632.00888 1626.57773 -15.17079 -17.06922 5.97644 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.3038091 -10.3618951 -10.2405739 3.6869636 -2.6396747 -1.0357816 in kB -21.3150613 -16.6015935 -16.4072153 5.9071695 -4.2292269 -1.6595058 external PRESSURE = -18.1079567 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.482E+02 -.350E+02 0.606E+01 -.482E+02 0.368E+02 -.583E+01 -.142E+00 -.250E+01 -.165E+00 0.601E-04 0.125E-03 0.101E-03 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total charge # of ion s p d tot ------------------------------------------ 1 0.630 0.924 0.480 2.035 2 0.591 0.881 0.491 1.964 3 1.087 1.776 0.034 2.897 4 1.478 3.744 0.007 5.228 5 1.478 3.742 0.006 5.226 6 1.478 3.737 0.006 5.221 7 1.474 3.753 0.005 5.231 8 1.473 3.762 0.006 5.240 9 1.495 3.653 0.014 5.162 10 1.474 3.746 0.006 5.226 11 1.496 3.638 0.006 5.140 12 1.476 3.726 0.005 5.206 -------------------------------------------------- tot 15.63 37.08 1.07 53.78 total amount of memory used by VASP MPI-rank0 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 185.940 User time (sec): 185.016 System time (sec): 0.924 Elapsed time (sec): 186.122 Maximum memory used (kb): 908288. Average memory used (kb): N/A Minor page faults: 180541 Major page faults: 0 Voluntary context switches: 2633