vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:35:10 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 0.771 0.532- 4 1.57 6 1.57 5 1.59 3 1.87 2 0.330 0.353 0.533- 8 1.55 10 1.61 7 1.63 11 1.94 12 2.14 3 0.404 0.609 0.520- 9 1.38 1 1.87 4 0.317 0.853 0.398- 1 1.57 5 0.385 0.849 0.649- 1 1.59 6 0.165 0.734 0.576- 1 1.57 7 0.210 0.433 0.608- 2 1.63 8 0.330 0.232 0.630- 2 1.55 9 0.528 0.656 0.479- 3 1.38 10 0.263 0.308 0.395- 2 1.61 11 0.440 0.451 0.406- 2 1.94 12 0.542 0.321 0.520- 2 2.14 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) 0.311152570 0.771157660 0.532320200 0.330385860 0.353070870 0.533147400 0.404174520 0.609411260 0.519971300 0.317044830 0.853388970 0.398327710 0.384837030 0.849043020 0.649326730 0.164560990 0.734189890 0.575908680 0.210138520 0.433266100 0.607779370 0.329639010 0.232469290 0.629737090 0.527831010 0.655846380 0.479495940 0.262793920 0.308320870 0.394575510 0.440272590 0.451450520 0.406450930 0.541572870 0.321136960 0.520229880 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) 0.31115257 0.77115766 0.53232020 0.33038586 0.35307087 0.53314740 0.40417452 0.60941126 0.51997130 0.31704483 0.85338897 0.39832771 0.38483703 0.84904302 0.64932673 0.16456099 0.73418989 0.57590868 0.21013852 0.43326610 0.60777937 0.32963901 0.23246929 0.62973709 0.52783101 0.65584638 0.47949594 0.26279392 0.30832087 0.39457551 0.44027259 0.45145052 0.40645093 0.54157287 0.32113696 0.52022988 position of ions in cartesian coordinates (Angst): 3.11152570 7.71157660 5.32320200 3.30385860 3.53070870 5.33147400 4.04174520 6.09411260 5.19971300 3.17044830 8.53388970 3.98327710 3.84837030 8.49043020 6.49326730 1.64560990 7.34189890 5.75908680 2.10138520 4.33266100 6.07779370 3.29639010 2.32469290 6.29737090 5.27831010 6.55846380 4.79495940 2.62793920 3.08320870 3.94575510 4.40272590 4.51450520 4.06450930 5.41572870 3.21136960 5.20229880 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 2268 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.7993155E+03 (-0.2576583E+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 = 1766.33258174 -Hartree energ DENC = -7275.86840879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72786510 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00757309 eigenvalues EBANDS = -438.68287803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 799.31545560 eV energy without entropy = 799.32302869 energy(sigma->0) = 799.31797996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6911346E+03 (-0.6727899E+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 = 1766.33258174 -Hartree energ DENC = -7275.86840879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72786510 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00501392 eigenvalues EBANDS = -1129.83007566 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.18084497 eV energy without entropy = 108.17583105 energy(sigma->0) = 108.17917366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.1676865E+03 (-0.1669895E+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 = 1766.33258174 -Hartree energ DENC = -7275.86840879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72786510 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00456243 eigenvalues EBANDS = -1297.51613234 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50566320 eV energy without entropy = -59.51022563 energy(sigma->0) = -59.50718401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.5057588E+01 (-0.5035045E+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 = 1766.33258174 -Hartree energ DENC = -7275.86840879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72786510 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163313 eigenvalues EBANDS = -1302.58079103 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.56325119 eV energy without entropy = -64.57488431 energy(sigma->0) = -64.56712890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.8204166E-01 (-0.8194648E-01) number of electron 76.0000189 magnetization augmentation part 12.0878114 magnetization Broyden mixing: rms(total) = 0.19747E+01 rms(broyden)= 0.19710E+01 rms(prec ) = 0.24095E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7275.86840879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72786510 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1302.66279591 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.64529285 eV energy without entropy = -64.65688920 energy(sigma->0) = -64.64915830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) : 0.3680895E+01 (-0.6052293E+01) number of electron 76.0000135 magnetization augmentation part 10.9120895 magnetization Broyden mixing: rms(total) = 0.18935E+01 rms(broyden)= 0.18870E+01 rms(prec ) = 0.24275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5277 0.5277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7380.38315857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61282341 PAW double counting = 6418.31269314 -6433.24024811 entropy T*S EENTRO = 0.01159679 eigenvalues EBANDS = -1198.34318958 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.96439739 eV energy without entropy = -60.97599418 energy(sigma->0) = -60.96826299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.1398880E+01 (-0.4996371E+01) number of electron 76.0000184 magnetization augmentation part 11.2790144 magnetization Broyden mixing: rms(total) = 0.92976E+00 rms(broyden)= 0.92151E+00 rms(prec ) = 0.11774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8395 1.3118 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7374.81963624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29533165 PAW double counting = 6865.90704906 -6879.70244775 entropy T*S EENTRO = 0.01159698 eigenvalues EBANDS = -1203.32249635 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56551712 eV energy without entropy = -59.57711410 energy(sigma->0) = -59.56938278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.9417621E+00 (-0.1553905E+00) number of electron 76.0000174 magnetization augmentation part 11.1773915 magnetization Broyden mixing: rms(total) = 0.49547E+00 rms(broyden)= 0.49494E+00 rms(prec ) = 0.66719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 0.3873 1.0182 1.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7384.83584763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96679601 PAW double counting = 7764.04400911 -7777.07722554 entropy T*S EENTRO = 0.01235512 eigenvalues EBANDS = -1193.79892758 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.62375498 eV energy without entropy = -58.63611010 energy(sigma->0) = -58.62787336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1216310E+00 (-0.7058676E+00) number of electron 76.0000138 magnetization augmentation part 10.9870391 magnetization Broyden mixing: rms(total) = 0.10551E+01 rms(broyden)= 0.10485E+01 rms(prec ) = 0.14589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 1.8493 1.0219 0.4539 0.4539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7388.68302559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31369879 PAW double counting = 8459.14386073 -8471.29442088 entropy T*S EENTRO = 0.03412904 eigenvalues EBANDS = -1191.32471362 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.74538601 eV energy without entropy = -58.77951505 energy(sigma->0) = -58.75676236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.3159826E+00 (-0.1152137E+01) number of electron 76.0000173 magnetization augmentation part 11.1745143 magnetization Broyden mixing: rms(total) = 0.34614E+00 rms(broyden)= 0.33281E+00 rms(prec ) = 0.48713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 2.1143 1.3370 0.9705 0.3916 0.3916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7389.22427357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35356258 PAW double counting = 8447.39707984 -8459.51041581 entropy T*S EENTRO = 0.01797555 eigenvalues EBANDS = -1190.52841752 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.42940340 eV energy without entropy = -58.44737895 energy(sigma->0) = -58.43539525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.3398567E-01 (-0.8148694E-02) number of electron 76.0000173 magnetization augmentation part 11.1693687 magnetization Broyden mixing: rms(total) = 0.32822E+00 rms(broyden)= 0.32771E+00 rms(prec ) = 0.47698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 1.9870 1.9870 0.9654 0.7502 0.4117 0.4117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.77506674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40577622 PAW double counting = 8532.45986367 -8544.41923275 entropy T*S EENTRO = 0.02574307 eigenvalues EBANDS = -1189.22555807 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.46338907 eV energy without entropy = -58.48913214 energy(sigma->0) = -58.47197009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.9184475E-01 (-0.4823635E-01) number of electron 76.0000165 magnetization augmentation part 11.1304860 magnetization Broyden mixing: rms(total) = 0.11970E+00 rms(broyden)= 0.11855E+00 rms(prec ) = 0.16717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0282 2.1469 2.1469 0.8764 0.8764 0.4128 0.4128 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7391.22798661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44665033 PAW double counting = 8516.41027330 -8528.31911773 entropy T*S EENTRO = 0.01909298 eigenvalues EBANDS = -1188.76554211 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.37154432 eV energy without entropy = -58.39063729 energy(sigma->0) = -58.37790864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5179288E-02 (-0.4209600E-02) number of electron 76.0000162 magnetization augmentation part 11.1247774 magnetization Broyden mixing: rms(total) = 0.57180E-01 rms(broyden)= 0.56473E-01 rms(prec ) = 0.80974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0115 2.4519 2.0268 0.9987 0.6666 0.4100 0.4100 0.5641 0.5641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7391.16141271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44112209 PAW double counting = 8512.32667215 -8524.20279273 entropy T*S EENTRO = 0.02021383 eigenvalues EBANDS = -1188.86561176 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.37672360 eV energy without entropy = -58.39693743 energy(sigma->0) = -58.38346154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.3634790E-02 (-0.4000394E-03) number of electron 76.0000162 magnetization augmentation part 11.1215191 magnetization Broyden mixing: rms(total) = 0.42394E-01 rms(broyden)= 0.42227E-01 rms(prec ) = 0.59772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 2.6307 2.0710 1.0392 1.0392 0.9649 0.8508 0.4084 0.4084 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7391.27253590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44729516 PAW double counting = 8511.18379886 -8523.04887754 entropy T*S EENTRO = 0.02263338 eigenvalues EBANDS = -1188.77775789 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.38035839 eV energy without entropy = -58.40299177 energy(sigma->0) = -58.38790285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.2666380E-02 (-0.3733639E-03) number of electron 76.0000162 magnetization augmentation part 11.1226524 magnetization Broyden mixing: rms(total) = 0.27902E-01 rms(broyden)= 0.27846E-01 rms(prec ) = 0.42537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 2.6224 2.0430 2.0430 1.1003 1.1003 0.7060 0.7060 0.4081 0.4081 0.4586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.95647947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43580051 PAW double counting = 8499.99828746 -8511.85368659 entropy T*S EENTRO = 0.02912514 eigenvalues EBANDS = -1189.10115735 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.38302477 eV energy without entropy = -58.41214991 energy(sigma->0) = -58.39273315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.2029083E-02 (-0.1135326E-03) number of electron 76.0000162 magnetization augmentation part 11.1221835 magnetization Broyden mixing: rms(total) = 0.27699E-01 rms(broyden)= 0.27690E-01 rms(prec ) = 0.40354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 3.1672 2.3116 2.3116 1.1506 1.1506 0.8044 0.8044 0.7780 0.4083 0.4083 0.4425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.82330052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.43192831 PAW double counting = 8501.68122960 -8513.54067388 entropy T*S EENTRO = 0.03172274 eigenvalues EBANDS = -1189.23104564 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.38505386 eV energy without entropy = -58.41677659 energy(sigma->0) = -58.39562810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 926 total energy-change (2. order) :-0.2413964E-02 (-0.1398884E-02) number of electron 76.0000160 magnetization augmentation part 11.1153513 magnetization Broyden mixing: rms(total) = 0.20192E-01 rms(broyden)= 0.19551E-01 rms(prec ) = 0.26609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2250 3.6564 2.3733 2.3733 1.1364 1.1364 0.8263 0.8263 0.7642 0.4082 0.4082 0.4399 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.59906992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42491730 PAW double counting = 8499.67004511 -8511.53060893 entropy T*S EENTRO = 0.04417053 eigenvalues EBANDS = -1189.46200744 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.38746782 eV energy without entropy = -58.43163835 energy(sigma->0) = -58.40219133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1756053E-02 (-0.5879261E-04) number of electron 76.0000160 magnetization augmentation part 11.1158892 magnetization Broyden mixing: rms(total) = 0.18915E-01 rms(broyden)= 0.18876E-01 rms(prec ) = 0.25585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 3.8949 2.5079 2.5079 1.4156 1.0180 1.0180 0.9413 0.9178 0.7638 0.7638 0.4083 0.4083 0.4449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.44855518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41797253 PAW double counting = 8499.97622286 -8511.83593477 entropy T*S EENTRO = 0.04698888 eigenvalues EBANDS = -1189.61100372 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.38922387 eV energy without entropy = -58.43621275 energy(sigma->0) = -58.40488683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.5888479E-03 (-0.1401317E-04) number of electron 76.0000160 magnetization augmentation part 11.1160965 magnetization Broyden mixing: rms(total) = 0.18072E-01 rms(broyden)= 0.18067E-01 rms(prec ) = 0.24789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 4.8179 2.3769 2.3769 1.3916 1.3916 1.0685 1.0685 0.8036 0.8036 0.4083 0.4083 0.7799 0.4454 0.6261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.39467671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41468853 PAW double counting = 8500.80368005 -8512.66217024 entropy T*S EENTRO = 0.04747851 eigenvalues EBANDS = -1189.66389839 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.38981272 eV energy without entropy = -58.43729123 energy(sigma->0) = -58.40563889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.1802323E-03 (-0.9232974E-04) number of electron 76.0000160 magnetization augmentation part 11.1179112 magnetization Broyden mixing: rms(total) = 0.57880E-02 rms(broyden)= 0.56452E-02 rms(prec ) = 0.74163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 5.2494 2.7427 2.0837 2.0837 1.1803 1.1803 1.0717 1.0717 0.7672 0.7672 0.4083 0.4083 0.4454 0.7846 0.6735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.39292763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41468929 PAW double counting = 8499.91813979 -8511.77781811 entropy T*S EENTRO = 0.04535311 eigenvalues EBANDS = -1189.66251492 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.38999295 eV energy without entropy = -58.43534606 energy(sigma->0) = -58.40511065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.4038223E-03 (-0.4357872E-04) number of electron 76.0000160 magnetization augmentation part 11.1190637 magnetization Broyden mixing: rms(total) = 0.56476E-02 rms(broyden)= 0.55316E-02 rms(prec ) = 0.71138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 5.1604 2.7308 2.0792 2.0792 1.2132 1.2132 1.2619 1.0743 0.9009 0.7746 0.7746 0.4083 0.4083 0.4453 0.6606 0.6606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.38171119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41338408 PAW double counting = 8500.43714732 -8512.29728208 entropy T*S EENTRO = 0.04258093 eigenvalues EBANDS = -1189.66960137 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.39039677 eV energy without entropy = -58.43297771 energy(sigma->0) = -58.40459042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 718 total energy-change (2. order) :-0.1233957E-03 (-0.2435745E-05) number of electron 76.0000160 magnetization augmentation part 11.1187284 magnetization Broyden mixing: rms(total) = 0.31776E-02 rms(broyden)= 0.31736E-02 rms(prec ) = 0.41152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 5.4113 2.5798 2.2818 2.2818 1.3181 1.3181 1.4292 1.1923 0.9218 0.9218 0.4083 0.4083 0.4453 0.7793 0.7793 0.7594 0.7594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.39138909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41383329 PAW double counting = 8499.97034460 -8511.83097935 entropy T*S EENTRO = 0.04201498 eigenvalues EBANDS = -1189.65943013 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.39052017 eV energy without entropy = -58.43253515 energy(sigma->0) = -58.40452516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.1829111E-03 (-0.2765180E-05) number of electron 76.0000160 magnetization augmentation part 11.1183811 magnetization Broyden mixing: rms(total) = 0.68023E-03 rms(broyden)= 0.65666E-03 rms(prec ) = 0.83324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5541 6.5894 2.8317 2.8317 2.8132 2.0664 1.2088 1.2088 1.0919 1.0514 1.0514 0.4083 0.4083 0.9374 0.8040 0.8040 0.4453 0.7114 0.7114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.39905426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41434088 PAW double counting = 8500.85450687 -8512.71520901 entropy T*S EENTRO = 0.04141960 eigenvalues EBANDS = -1189.65179270 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.39070308 eV energy without entropy = -58.43212268 energy(sigma->0) = -58.40450961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.6189422E-04 (-0.1028478E-05) number of electron 76.0000160 magnetization augmentation part 11.1183906 magnetization Broyden mixing: rms(total) = 0.52200E-03 rms(broyden)= 0.51760E-03 rms(prec ) = 0.72252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6015 7.0148 3.6066 3.2539 2.4815 1.9871 1.2304 1.2304 1.2329 1.2329 1.0640 0.4083 0.4083 0.8865 0.8865 0.8128 0.8128 0.4453 0.7173 0.7173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.40220274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41457628 PAW double counting = 8501.03758964 -8512.89890611 entropy T*S EENTRO = 0.04094555 eigenvalues EBANDS = -1189.64785312 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.39076498 eV energy without entropy = -58.43171053 energy(sigma->0) = -58.40441349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1778458E-04 (-0.7327521E-06) number of electron 76.0000160 magnetization augmentation part 11.1182183 magnetization Broyden mixing: rms(total) = 0.86652E-03 rms(broyden)= 0.85986E-03 rms(prec ) = 0.10899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6527 7.7267 3.9666 2.6021 2.6021 2.4248 1.9626 1.2073 1.2073 0.4083 0.4083 0.4453 1.0698 1.0698 1.0575 0.8135 0.8135 0.9134 0.9134 0.7205 0.7205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.40544986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41478161 PAW double counting = 8501.04218245 -8512.90373985 entropy T*S EENTRO = 0.04104221 eigenvalues EBANDS = -1189.64468485 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.39078276 eV energy without entropy = -58.43182497 energy(sigma->0) = -58.40446350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.6358046E-05 (-0.1877482E-06) number of electron 76.0000160 magnetization augmentation part 11.1182183 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1766.33258174 -Hartree energ DENC = -7390.40375257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41470772 PAW double counting = 8501.18619843 -8513.04792504 entropy T*S EENTRO = 0.04110525 eigenvalues EBANDS = -1189.64620844 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.39078912 eV energy without entropy = -58.43189437 energy(sigma->0) = -58.40449087 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.6338 2 -96.2763 3 -77.2619 4 -86.5529 5 -86.5566 6 -86.5336 7 -85.4707 8 -85.4661 9 -87.9618 10 -84.8686 11 -85.7869 12 -83.7777 E-fermi : -6.9430 XC(G=0): -2.1906 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.6466 2.00000 2 -31.1761 2.00000 3 -30.5401 2.00000 4 -30.4917 2.00000 5 -30.2192 2.00000 6 -29.3613 2.00000 7 -29.2476 2.00000 8 -28.7026 2.00000 9 -26.6406 2.00000 10 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-8841.00348 -627.31819 -24.84073 135.94486 618.21391 n-local -306.02604 -308.02763 -301.83226 -0.68819 -0.19026 -0.95372 augment 148.74484 152.91074 150.38770 -0.71687 0.95222 1.74559 Kinetic 1598.62640 1639.34345 1615.72219 -10.56085 1.20345 16.13045 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7293350 -7.3131955 -12.5222439 0.3948717 -1.9851849 3.7237411 in kB -26.8033613 -11.7170360 -20.0628553 0.6326544 -3.1806182 5.9660935 external PRESSURE = -19.5277509 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 ----------------------------------------------------------------------------------------------- 0.282E+02 -.251E+02 0.102E+01 -.289E+02 0.253E+02 -.130E+01 0.670E+00 -.501E+00 0.100E+00 -.199E-03 0.966E-04 -.385E-03 -.283E+02 0.596E+01 -.368E+02 0.174E+02 -.155E+02 0.368E+02 0.124E+02 0.101E+02 -.289E+01 0.780E-03 -.780E-04 -.742E-03 0.750E+02 0.606E+01 -.896E+02 -.894E+02 -.290E+02 0.108E+03 0.150E+02 0.237E+02 -.179E+02 -.120E-03 -.148E-02 -.183E-02 0.447E+02 -.195E+03 0.331E+03 -.427E+02 0.222E+03 -.375E+03 -.201E+01 -.274E+02 0.441E+02 0.363E-03 0.770E-03 -.842E-03 -.131E+03 -.186E+03 -.312E+03 0.155E+03 0.212E+03 0.350E+03 -.233E+02 -.257E+02 -.376E+02 0.112E-03 0.351E-03 0.395E-04 0.382E+03 -.363E+02 -.107E+03 -.431E+03 0.238E+02 0.122E+03 0.484E+02 0.124E+02 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(eV/Angst) ----------------------------------------------------------------------------------- 3.11153 7.71158 5.32320 0.010746 -0.275340 -0.182372 3.30386 3.53071 5.33147 1.564715 0.492126 -2.891454 4.04175 6.09411 5.19971 0.588857 0.698865 0.310410 3.17045 8.53389 3.98328 -0.034662 0.038100 -0.091995 3.84837 8.49043 6.49327 -0.056160 -0.257876 -0.220054 1.64561 7.34190 5.75909 -0.069447 0.006071 -0.066572 2.10139 4.33266 6.07779 1.197991 0.774394 -0.525658 3.29639 2.32469 6.29737 0.458855 -1.600024 1.188541 5.27831 6.55846 4.79496 -0.034032 0.135115 0.433942 2.62794 3.08321 3.94576 -0.350119 -0.582565 0.464501 4.40273 4.51451 4.06451 -1.560819 1.086147 0.825712 5.41573 3.21137 5.20230 -1.715925 -0.515013 0.754999 ----------------------------------------------------------------------------------- total drift: -0.003153 -0.041236 -0.008005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.3907891180 eV energy without entropy= -58.4318943688 energy(sigma->0) = -58.40449087 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.634 0.932 0.484 2.050 2 0.592 0.831 0.447 1.870 3 1.085 1.783 0.026 2.894 4 1.477 3.744 0.006 5.227 5 1.478 3.736 0.006 5.220 6 1.477 3.744 0.006 5.227 7 1.477 3.732 0.005 5.215 8 1.476 3.766 0.007 5.249 9 1.497 3.629 0.014 5.140 10 1.475 3.749 0.006 5.230 11 1.505 3.603 0.004 5.112 12 1.491 3.611 0.002 5.104 -------------------------------------------------- tot 15.66 36.86 1.01 53.54 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 198.542 User time (sec): 197.534 System time (sec): 1.008 Elapsed time (sec): 198.685 Maximum memory used (kb): 923128. Average memory used (kb): N/A Minor page faults: 174321 Major page faults: 0 Voluntary context switches: 2922