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 04:36:40 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 0.311 0.761 0.537- 4 1.57 6 1.58 5 1.58 3 1.89 2 0.344 0.334 0.518- 8 1.59 10 1.59 7 1.64 12 1.65 11 2.12 3 0.426 0.611 0.543- 9 1.39 11 1.60 1 1.89 4 0.322 0.829 0.395- 1 1.57 5 0.369 0.857 0.648- 1 1.58 6 0.162 0.725 0.575- 1 1.58 7 0.240 0.448 0.573- 2 1.64 8 0.342 0.243 0.648- 2 1.59 9 0.543 0.673 0.501- 3 1.39 10 0.261 0.266 0.400- 2 1.59 11 0.399 0.513 0.419- 3 1.60 2 2.12 12 0.505 0.313 0.490- 2 1.65 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) 0.311053290 0.761206640 0.536629430 0.343860490 0.334144650 0.517966610 0.425780650 0.610885240 0.542994840 0.321600570 0.828509430 0.395084180 0.369495480 0.856882990 0.648448280 0.162451050 0.724831600 0.574648320 0.239759290 0.448095310 0.572808240 0.342036020 0.242593850 0.648297830 0.542971190 0.672909880 0.500828150 0.260547470 0.266467470 0.400037110 0.399478880 0.513250790 0.419112170 0.505369350 0.312973940 0.490415600 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) 0.31105329 0.76120664 0.53662943 0.34386049 0.33414465 0.51796661 0.42578065 0.61088524 0.54299484 0.32160057 0.82850943 0.39508418 0.36949548 0.85688299 0.64844828 0.16245105 0.72483160 0.57464832 0.23975929 0.44809531 0.57280824 0.34203602 0.24259385 0.64829783 0.54297119 0.67290988 0.50082815 0.26054747 0.26646747 0.40003711 0.39947888 0.51325079 0.41911217 0.50536935 0.31297394 0.49041560 position of ions in cartesian coordinates (Angst): 3.11053290 7.61206640 5.36629430 3.43860490 3.34144650 5.17966610 4.25780650 6.10885240 5.42994840 3.21600570 8.28509430 3.95084180 3.69495480 8.56882990 6.48448280 1.62451050 7.24831600 5.74648320 2.39759290 4.48095310 5.72808240 3.42036020 2.42593850 6.48297830 5.42971190 6.72909880 5.00828150 2.60547470 2.66467470 4.00037110 3.99478880 5.13250790 4.19112170 5.05369350 3.12973940 4.90415600 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2272 Maximum index for augmentation-charges 4049 (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) : 0.7901858E+03 (-0.2598832E+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 = 1998.55360039 -Hartree energ DENC = -7498.29144736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53363772 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02195150 eigenvalues EBANDS = -458.44578372 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.18582718 eV energy without entropy = 790.16387569 energy(sigma->0) = 790.17851002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6889691E+03 (-0.6720382E+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 = 1998.55360039 -Hartree energ DENC = -7498.29144736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53363772 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00461647 eigenvalues EBANDS = -1147.39751818 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.21675770 eV energy without entropy = 101.21214122 energy(sigma->0) = 101.21521887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1640153E+03 (-0.1635487E+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 = 1998.55360039 -Hartree energ DENC = -7498.29144736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53363772 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01222850 eigenvalues EBANDS = -1311.42043979 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.79855189 eV energy without entropy = -62.81078039 energy(sigma->0) = -62.80262805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4590165E+01 (-0.4568229E+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 = 1998.55360039 -Hartree energ DENC = -7498.29144736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53363772 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159695 eigenvalues EBANDS = -1316.00997339 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.38871704 eV energy without entropy = -67.40031399 energy(sigma->0) = -67.39258269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.5203316E-01 (-0.5194712E-01) number of electron 76.0000185 magnetization augmentation part 12.0526109 magnetization Broyden mixing: rms(total) = 0.19240E+01 rms(broyden)= 0.19199E+01 rms(prec ) = 0.22404E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7498.29144736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53363772 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1316.06200606 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.44075021 eV energy without entropy = -67.45234666 energy(sigma->0) = -67.44461569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.4974979E+01 (-0.1955356E+01) number of electron 76.0000175 magnetization augmentation part 11.1954297 magnetization Broyden mixing: rms(total) = 0.10449E+01 rms(broyden)= 0.10440E+01 rms(prec ) = 0.11043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 1.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7595.78684499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10908286 PAW double counting = 6471.27579033 -6486.00971123 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1217.35178875 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.46577102 eV energy without entropy = -62.47736761 energy(sigma->0) = -62.46963655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1943150E+00 (-0.1288631E+00) number of electron 76.0000176 magnetization augmentation part 11.1784250 magnetization Broyden mixing: rms(total) = 0.40312E+00 rms(broyden)= 0.40306E+00 rms(prec ) = 0.44782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 1.0584 1.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7604.29893895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80625092 PAW double counting = 7755.34759803 -7768.64208527 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1210.78198148 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.27145601 eV energy without entropy = -62.28305257 energy(sigma->0) = -62.27532153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.4584960E-01 (-0.1279863E-01) number of electron 76.0000175 magnetization augmentation part 11.1732524 magnetization Broyden mixing: rms(total) = 0.15714E+00 rms(broyden)= 0.15710E+00 rms(prec ) = 0.18445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 2.2431 0.9588 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7609.79214179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21907347 PAW double counting = 8408.93041187 -8421.45195301 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1206.42869767 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22560642 eV energy without entropy = -62.23720296 energy(sigma->0) = -62.22947193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.1005978E-01 (-0.3433339E-02) number of electron 76.0000175 magnetization augmentation part 11.1744127 magnetization Broyden mixing: rms(total) = 0.36147E-01 rms(broyden)= 0.36107E-01 rms(prec ) = 0.60092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 2.3990 1.2999 0.8689 1.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7613.41089830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49722840 PAW double counting = 8772.90971186 -8784.98712608 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -1203.52216325 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21554664 eV energy without entropy = -62.22714319 energy(sigma->0) = -62.21941216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.2855457E-02 (-0.1081992E-02) number of electron 76.0000175 magnetization augmentation part 11.1692799 magnetization Broyden mixing: rms(total) = 0.22057E-01 rms(broyden)= 0.22043E-01 rms(prec ) = 0.39380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.4512 1.7907 0.9679 0.9679 0.8762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7614.92589570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58792798 PAW double counting = 8798.01108049 -8810.03881184 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1202.14469284 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21269118 eV energy without entropy = -62.22428774 energy(sigma->0) = -62.21655670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1987436E-03 (-0.2362616E-03) number of electron 76.0000175 magnetization augmentation part 11.1704490 magnetization Broyden mixing: rms(total) = 0.90615E-02 rms(broyden)= 0.90472E-02 rms(prec ) = 0.24313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.5526 2.1240 0.9072 1.1049 1.0572 1.0572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.22416184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59466453 PAW double counting = 8762.92203261 -8774.93805849 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.86466998 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21249244 eV energy without entropy = -62.22408900 energy(sigma->0) = -62.21635796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1551599E-02 (-0.1576263E-03) number of electron 76.0000175 magnetization augmentation part 11.1703896 magnetization Broyden mixing: rms(total) = 0.69390E-02 rms(broyden)= 0.69341E-02 rms(prec ) = 0.15493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4950 2.8471 2.3401 1.4849 0.9758 0.9480 0.9345 0.9345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.41709491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59862562 PAW double counting = 8742.34758650 -8754.36926022 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.67160177 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21404404 eV energy without entropy = -62.22564061 energy(sigma->0) = -62.21790956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.2316491E-02 (-0.9706069E-04) number of electron 76.0000175 magnetization augmentation part 11.1703458 magnetization Broyden mixing: rms(total) = 0.65218E-02 rms(broyden)= 0.65100E-02 rms(prec ) = 0.10239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6095 3.6428 2.4402 1.8525 1.0990 1.0990 0.9415 0.9003 0.9003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.39044348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59174739 PAW double counting = 8738.52147265 -8750.54809436 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.68874347 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21636053 eV energy without entropy = -62.22795710 energy(sigma->0) = -62.22022605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.1838213E-02 (-0.5185259E-04) number of electron 76.0000175 magnetization augmentation part 11.1696407 magnetization Broyden mixing: rms(total) = 0.32428E-02 rms(broyden)= 0.32408E-02 rms(prec ) = 0.57986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6101 4.0656 2.4411 2.1839 1.0756 1.0756 0.9440 0.9440 0.9546 0.8066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.39601153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59053658 PAW double counting = 8746.54390427 -8758.57291559 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1201.68141322 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21819874 eV energy without entropy = -62.22979532 energy(sigma->0) = -62.22206427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1224440E-02 (-0.1314014E-04) number of electron 76.0000175 magnetization augmentation part 11.1699634 magnetization Broyden mixing: rms(total) = 0.16505E-02 rms(broyden)= 0.16495E-02 rms(prec ) = 0.34536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6993 4.9242 2.5868 2.2636 1.1945 1.1945 1.0696 1.0696 0.9157 0.8872 0.8872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.31996174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58511396 PAW double counting = 8755.13490059 -8767.16067146 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1201.75650529 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21942318 eV energy without entropy = -62.23101976 energy(sigma->0) = -62.22328871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.5965450E-03 (-0.3229228E-05) number of electron 76.0000175 magnetization augmentation part 11.1700030 magnetization Broyden mixing: rms(total) = 0.11532E-02 rms(broyden)= 0.11527E-02 rms(prec ) = 0.22706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8560 6.1488 2.9452 2.3223 2.1312 1.0637 1.0637 1.0212 1.0212 0.9255 0.8867 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.30929747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58347885 PAW double counting = 8756.14826413 -8768.17449728 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.76566870 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22001973 eV energy without entropy = -62.23161630 energy(sigma->0) = -62.22388525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 726 total energy-change (2. order) :-0.5563895E-03 (-0.4278297E-05) number of electron 76.0000175 magnetization augmentation part 11.1700877 magnetization Broyden mixing: rms(total) = 0.72688E-03 rms(broyden)= 0.72658E-03 rms(prec ) = 0.11161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9203 6.8431 3.1288 2.4789 2.2392 1.4091 1.1202 1.1202 0.9147 0.9700 0.9700 0.9249 0.9249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.29858751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58248436 PAW double counting = 8756.31323182 -8768.33948117 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.77592436 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22057611 eV energy without entropy = -62.23217269 energy(sigma->0) = -62.22444164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1790692E-03 (-0.9908678E-06) number of electron 76.0000175 magnetization augmentation part 11.1699826 magnetization Broyden mixing: rms(total) = 0.30686E-03 rms(broyden)= 0.30661E-03 rms(prec ) = 0.48361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9649 7.2512 3.6641 2.5987 2.1979 1.9443 1.1718 1.0587 1.0587 0.9138 0.9360 0.9360 0.9061 0.9061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.30444729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58336630 PAW double counting = 8754.99938789 -8767.02651753 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1201.77024529 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22075518 eV energy without entropy = -62.23235176 energy(sigma->0) = -62.22462071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5309660E-04 (-0.3323763E-06) number of electron 76.0000175 magnetization augmentation part 11.1700050 magnetization Broyden mixing: rms(total) = 0.16542E-03 rms(broyden)= 0.16536E-03 rms(prec ) = 0.25501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0316 7.8192 4.1749 2.5958 2.2996 2.1530 1.2921 1.2921 1.0929 1.0929 0.9064 0.9321 0.9321 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.29772601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58314201 PAW double counting = 8754.55159908 -8766.57854961 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1201.77697448 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22080828 eV energy without entropy = -62.23240486 energy(sigma->0) = -62.22467381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.2705699E-04 (-0.1657025E-06) number of electron 76.0000175 magnetization augmentation part 11.1700255 magnetization Broyden mixing: rms(total) = 0.11482E-03 rms(broyden)= 0.11468E-03 rms(prec ) = 0.15824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0591 8.1428 4.5250 2.9133 2.4997 2.0473 1.8467 1.1122 1.1122 1.0731 1.0414 0.8997 0.9262 0.9262 0.9104 0.9104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.29467969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58301573 PAW double counting = 8754.41543334 -8766.44227194 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.78003353 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22083534 eV energy without entropy = -62.23243191 energy(sigma->0) = -62.22470086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 571 total energy-change (2. order) :-0.1152111E-04 (-0.5062769E-07) number of electron 76.0000175 magnetization augmentation part 11.1700197 magnetization Broyden mixing: rms(total) = 0.54340E-04 rms(broyden)= 0.54315E-04 rms(prec ) = 0.75296E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0447 8.1941 4.7708 3.0405 2.4941 2.2678 1.8284 1.1801 1.1801 0.9425 0.9425 0.9285 0.9285 1.0852 0.9075 1.0121 1.0121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.29485447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58306904 PAW double counting = 8754.41766345 -8766.44452103 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.77990459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22084686 eV energy without entropy = -62.23244343 energy(sigma->0) = -62.22471238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 511 total energy-change (2. order) :-0.5741281E-05 (-0.2723733E-07) number of electron 76.0000175 magnetization augmentation part 11.1700197 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1998.55360039 -Hartree energ DENC = -7615.29433162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58309384 PAW double counting = 8754.50467239 -8766.53151797 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1201.78046998 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22085260 eV energy without entropy = -62.23244917 energy(sigma->0) = -62.22471812 -------------------------------------------------------------------------------------------------------- average 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2.00000 36 -8.7103 2.00000 37 -8.2308 2.00000 38 -7.4545 2.00038 39 -4.4818 -0.00000 40 -1.7311 0.00000 41 -1.0894 0.00000 42 0.0710 0.00000 43 0.7669 0.00000 44 0.9680 0.00000 45 1.3195 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.5727 2.00000 2 -31.1083 2.00000 3 -30.4801 2.00000 4 -30.4728 2.00000 5 -30.3726 2.00000 6 -29.6754 2.00000 7 -29.0158 2.00000 8 -28.8449 2.00000 9 -28.3785 2.00000 10 -20.8463 2.00000 11 -15.0390 2.00000 12 -14.5049 2.00000 13 -13.7968 2.00000 14 -13.5765 2.00000 15 -12.9538 2.00000 16 -12.6724 2.00000 17 -12.5901 2.00000 18 -11.6999 2.00000 19 -11.6453 2.00000 20 -11.5369 2.00000 21 -11.4436 2.00000 22 -11.2954 2.00000 23 -11.2785 2.00000 24 -10.9439 2.00000 25 -10.8063 2.00000 26 -10.6889 2.00000 27 -10.5375 2.00000 28 -10.3336 2.00000 29 -10.2432 2.00000 30 -10.1328 2.00000 31 -9.9015 2.00000 32 -9.6495 2.00000 33 -9.5286 2.00000 34 -9.0225 2.00000 35 -8.9158 2.00000 36 -8.7114 2.00000 37 -8.2307 2.00000 38 -7.4551 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-0.015 0.694 ------------------------ 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 -123.26508 3307.60690 -1185.79306 137.76239 85.14684 -259.66112 Hartree 1745.39330 5019.73285 850.16306 56.05117 54.37430 -191.68277 E(xc) -407.95343 -408.06383 -408.42380 0.33019 -0.03295 -0.24680 Local -2701.48194 -9426.46087 -753.49191 -170.16767 -124.38006 443.80142 n-local -304.52370 -309.74103 -303.87434 1.53440 4.99392 -0.75864 augment 150.08763 152.70878 150.74658 -2.66363 -2.24584 0.91324 Kinetic 1608.45468 1631.86908 1619.90462 -20.61936 -20.88827 7.30763 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.2098967 -12.2694888 -10.6902110 2.2274887 -3.0320467 -0.3270259 in kB -21.1645971 -19.6578968 -17.1276136 3.5688319 -4.8578765 -0.5239535 external PRESSURE = -19.3167025 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 ----------------------------------------------------------------------------------------------- 0.330E+02 -.307E+02 -.180E+02 -.341E+02 0.328E+02 0.177E+02 0.941E+00 -.221E+01 0.492E+00 -.818E-05 0.118E-03 0.277E-04 -.430E+01 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-0.373897 0.055991 3.42036 2.42594 6.48298 -0.295754 -0.414062 0.316482 5.42971 6.72910 5.00828 0.214578 -0.006935 -0.029202 2.60547 2.66467 4.00037 0.411970 0.147962 -0.092362 3.99479 5.13251 4.19112 0.045565 1.514562 0.260157 5.05369 3.12974 4.90416 -1.268970 0.445356 -0.036787 ----------------------------------------------------------------------------------- total drift: -0.030688 0.006187 0.013751 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.2208525997 eV energy without entropy= -62.2324491747 energy(sigma->0) = -62.22471812 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.928 0.481 2.040 2 0.596 0.885 0.493 1.974 3 1.088 1.764 0.032 2.884 4 1.477 3.746 0.006 5.229 5 1.477 3.740 0.006 5.223 6 1.477 3.742 0.006 5.225 7 1.474 3.748 0.005 5.227 8 1.473 3.758 0.006 5.237 9 1.496 3.642 0.013 5.151 10 1.474 3.748 0.006 5.228 11 1.496 3.628 0.006 5.130 12 1.476 3.731 0.005 5.212 -------------------------------------------------- tot 15.64 37.06 1.06 53.76 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 184.764 User time (sec): 183.880 System time (sec): 0.884 Elapsed time (sec): 185.405 Maximum memory used (kb): 911716. Average memory used (kb): N/A Minor page faults: 174852 Major page faults: 0 Voluntary context switches: 4309