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 03:41:03 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 0.308 0.770 0.541- 4 1.57 6 1.58 5 1.58 3 1.85 2 0.329 0.350 0.507- 8 1.58 10 1.59 7 1.62 11 1.64 3 0.422 0.625 0.559- 9 1.35 1 1.85 4 0.319 0.832 0.398- 1 1.57 5 0.370 0.862 0.654- 1 1.58 6 0.158 0.735 0.576- 1 1.58 7 0.227 0.458 0.572- 2 1.62 8 0.355 0.257 0.632- 2 1.58 9 0.535 0.665 0.497- 3 1.35 10 0.240 0.268 0.403- 2 1.59 11 0.408 0.454 0.408- 2 1.64 12 0.554 0.298 0.500- 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) 0.307872180 0.769755530 0.541217080 0.328995220 0.349656080 0.506614440 0.421507940 0.624949620 0.558972070 0.319406320 0.831785970 0.397705160 0.369925170 0.862008950 0.654135200 0.158019350 0.735240560 0.576166890 0.226855990 0.457660090 0.571610120 0.355426730 0.257063310 0.632177290 0.534791740 0.665290730 0.497198970 0.240145420 0.267521130 0.403071740 0.407729220 0.454033210 0.408093180 0.553728440 0.297786590 0.500308610 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) 0.30787218 0.76975553 0.54121708 0.32899522 0.34965608 0.50661444 0.42150794 0.62494962 0.55897207 0.31940632 0.83178597 0.39770516 0.36992517 0.86200895 0.65413520 0.15801935 0.73524056 0.57616689 0.22685599 0.45766009 0.57161012 0.35542673 0.25706331 0.63217729 0.53479174 0.66529073 0.49719897 0.24014542 0.26752113 0.40307174 0.40772922 0.45403321 0.40809318 0.55372844 0.29778659 0.50030861 position of ions in cartesian coordinates (Angst): 3.07872180 7.69755530 5.41217080 3.28995220 3.49656080 5.06614440 4.21507940 6.24949620 5.58972070 3.19406320 8.31785970 3.97705160 3.69925170 8.62008950 6.54135200 1.58019350 7.35240560 5.76166890 2.26855990 4.57660090 5.71610120 3.55426730 2.57063310 6.32177290 5.34791740 6.65290730 4.97198970 2.40145420 2.67521130 4.03071740 4.07729220 4.54033210 4.08093180 5.53728440 2.97786590 5.00308610 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2276 Maximum index for augmentation-charges 4052 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7896244E+03 (-0.2594048E+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 = 1722.17600135 -Hartree energ DENC = -7224.29357218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83558003 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01087050 eigenvalues EBANDS = -455.89658298 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 789.62442437 eV energy without entropy = 789.63529487 energy(sigma->0) = 789.62804787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6878283E+03 (-0.6708777E+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 = 1722.17600135 -Hartree energ DENC = -7224.29357218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83558003 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00195039 eigenvalues EBANDS = -1143.73771444 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.79611380 eV energy without entropy = 101.79416341 energy(sigma->0) = 101.79546367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1637290E+03 (-0.1632444E+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 = 1722.17600135 -Hartree energ DENC = -7224.29357218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83558003 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00836780 eigenvalues EBANDS = -1307.47311811 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93287246 eV energy without entropy = -61.94124027 energy(sigma->0) = -61.93566173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4507593E+01 (-0.4474686E+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 = 1722.17600135 -Hartree energ DENC = -7224.29357218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83558003 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01175801 eigenvalues EBANDS = -1311.98410166 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.44046581 eV energy without entropy = -66.45222381 energy(sigma->0) = -66.44438514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.9568663E-01 (-0.9543429E-01) number of electron 75.9999913 magnetization augmentation part 12.0773964 magnetization Broyden mixing: rms(total) = 0.20209E+01 rms(broyden)= 0.20174E+01 rms(prec ) = 0.24514E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7224.29357218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83558003 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1312.07962663 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.53615244 eV energy without entropy = -66.54774878 energy(sigma->0) = -66.54001789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) : 0.3783186E+01 (-0.6154687E+01) number of electron 75.9999874 magnetization augmentation part 10.9818574 magnetization Broyden mixing: rms(total) = 0.21559E+01 rms(broyden)= 0.21484E+01 rms(prec ) = 0.28488E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4732 0.4732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7325.46433587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65732282 PAW double counting = 6499.37446964 -6514.28324983 entropy T*S EENTRO = -0.01326712 eigenvalues EBANDS = -1210.93241150 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.75296674 eV energy without entropy = -62.73969962 energy(sigma->0) = -62.74854437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1008646E+01 (-0.7794172E+01) number of electron 75.9999917 magnetization augmentation part 11.2971437 magnetization Broyden mixing: rms(total) = 0.10456E+01 rms(broyden)= 0.10354E+01 rms(prec ) = 0.13499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8194 1.3211 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7324.04462293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49681896 PAW double counting = 6915.77901115 -6929.77685305 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -1212.11877665 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.74432083 eV energy without entropy = -61.75591738 energy(sigma->0) = -61.74818634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 905 total energy-change (2. order) : 0.1212220E+01 (-0.1076606E+00) number of electron 75.9999920 magnetization augmentation part 11.2138466 magnetization Broyden mixing: rms(total) = 0.65528E+00 rms(broyden)= 0.65459E+00 rms(prec ) = 0.93379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1180 0.3399 1.0112 2.0029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7334.97837268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23065733 PAW double counting = 7947.92139495 -7961.13423491 entropy T*S EENTRO = 0.01159670 eigenvalues EBANDS = -1201.49164687 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.53210034 eV energy without entropy = -60.54369704 energy(sigma->0) = -60.53596591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1299874E-01 (-0.1239178E+01) number of electron 75.9999867 magnetization augmentation part 11.0084313 magnetization Broyden mixing: rms(total) = 0.15673E+01 rms(broyden)= 0.15598E+01 rms(prec ) = 0.22884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8492 1.9742 1.0164 0.3354 0.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7338.66688382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65171325 PAW double counting = 8815.55438919 -8827.81040996 entropy T*S EENTRO = -0.08609984 eigenvalues EBANDS = -1199.09631304 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.54509908 eV energy without entropy = -60.45899924 energy(sigma->0) = -60.51639914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) : 0.9579134E+00 (-0.1808340E+00) number of electron 75.9999906 magnetization augmentation part 11.1106546 magnetization Broyden mixing: rms(total) = 0.44752E+00 rms(broyden)= 0.44016E+00 rms(prec ) = 0.61257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8402 1.9526 1.1301 0.6089 0.3389 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7338.84847861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69864270 PAW double counting = 8785.88786371 -8798.16061632 entropy T*S EENTRO = -0.07274348 eigenvalues EBANDS = -1198.00035881 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.58718567 eV energy without entropy = -59.51444219 energy(sigma->0) = -59.56293784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2307571E+00 (-0.1367564E+00) number of electron 75.9999920 magnetization augmentation part 11.2096993 magnetization Broyden mixing: rms(total) = 0.41546E+00 rms(broyden)= 0.40945E+00 rms(prec ) = 0.64377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 2.1773 1.3308 1.1246 0.3773 0.3773 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7339.03377984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63470708 PAW double counting = 8827.11274034 -8839.28094580 entropy T*S EENTRO = 0.04122342 eigenvalues EBANDS = -1198.20039308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.81794274 eV energy without entropy = -59.85916616 energy(sigma->0) = -59.83168388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1129629E+00 (-0.1229738E-01) number of electron 75.9999921 magnetization augmentation part 11.1846628 magnetization Broyden mixing: rms(total) = 0.30804E+00 rms(broyden)= 0.30785E+00 rms(prec ) = 0.47636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 2.2755 1.8205 1.0246 0.6927 0.3659 0.3883 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.67139405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74053703 PAW double counting = 8890.32247188 -8902.42430063 entropy T*S EENTRO = 0.02903699 eigenvalues EBANDS = -1196.60983624 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70497988 eV energy without entropy = -59.73401687 energy(sigma->0) = -59.71465888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4206617E-01 (-0.8769346E-01) number of electron 75.9999898 magnetization augmentation part 11.0698148 magnetization Broyden mixing: rms(total) = 0.76429E+00 rms(broyden)= 0.75934E+00 rms(prec ) = 0.11105E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8426 2.2072 1.8308 1.0070 0.7263 0.3732 0.3732 0.1705 0.0523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.78438607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76851467 PAW double counting = 8884.05310359 -8896.11101955 entropy T*S EENTRO = -0.09921914 eigenvalues EBANDS = -1196.48254469 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74704605 eV energy without entropy = -59.64782691 energy(sigma->0) = -59.71397301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) : 0.1160916E+00 (-0.6052444E-01) number of electron 75.9999915 magnetization augmentation part 11.1592366 magnetization Broyden mixing: rms(total) = 0.11287E+00 rms(broyden)= 0.10098E+00 rms(prec ) = 0.14229E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9268 2.3699 2.1047 1.0019 0.8893 0.8893 0.3663 0.3663 0.1649 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.63221482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77652910 PAW double counting = 8872.47121008 -8884.54051157 entropy T*S EENTRO = -0.02354090 eigenvalues EBANDS = -1196.59093151 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63095449 eV energy without entropy = -59.60741359 energy(sigma->0) = -59.62310752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.7182697E-01 (-0.9972292E-02) number of electron 75.9999905 magnetization augmentation part 11.1103491 magnetization Broyden mixing: rms(total) = 0.38449E+00 rms(broyden)= 0.38362E+00 rms(prec ) = 0.56582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 2.4297 2.1072 1.0686 0.8770 0.8770 0.5491 0.3683 0.3683 0.1753 0.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.72188599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75336214 PAW double counting = 8858.75840684 -8870.81493418 entropy T*S EENTRO = -0.08873493 eigenvalues EBANDS = -1196.49750047 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70278146 eV energy without entropy = -59.61404653 energy(sigma->0) = -59.67320315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.3481296E-01 (-0.1098472E-01) number of electron 75.9999915 magnetization augmentation part 11.1606721 magnetization Broyden mixing: rms(total) = 0.83220E-01 rms(broyden)= 0.77354E-01 rms(prec ) = 0.11372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 2.4763 2.1746 1.1102 0.9591 0.9591 0.6052 0.6052 0.3637 0.3637 0.1772 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.68025904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75577432 PAW double counting = 8853.67050247 -8865.72686285 entropy T*S EENTRO = -0.02955157 eigenvalues EBANDS = -1196.56607697 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66796850 eV energy without entropy = -59.63841693 energy(sigma->0) = -59.65811798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.2732943E-01 (-0.3070240E-03) number of electron 75.9999915 magnetization augmentation part 11.1640736 magnetization Broyden mixing: rms(total) = 0.94913E-01 rms(broyden)= 0.94424E-01 rms(prec ) = 0.14320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 2.7977 2.2639 1.5570 0.9099 0.9099 0.8905 0.8905 0.3651 0.3651 0.4387 0.1768 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.66380610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73979288 PAW double counting = 8846.80399108 -8858.86308907 entropy T*S EENTRO = -0.02699367 eigenvalues EBANDS = -1196.59369818 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69529793 eV energy without entropy = -59.66830426 energy(sigma->0) = -59.68630004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.9104991E-03 (-0.2536306E-03) number of electron 75.9999914 magnetization augmentation part 11.1563643 magnetization Broyden mixing: rms(total) = 0.27880E-01 rms(broyden)= 0.27460E-01 rms(prec ) = 0.40444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0416 2.9492 2.0402 2.0402 1.7108 1.0033 0.8225 0.8225 0.6419 0.3651 0.3651 0.4453 0.1769 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.63053356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73852938 PAW double counting = 8845.29795855 -8857.35902061 entropy T*S EENTRO = -0.04150547 eigenvalues EBANDS = -1196.61014185 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69620843 eV energy without entropy = -59.65470295 energy(sigma->0) = -59.68237327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.4559741E-02 (-0.2956191E-03) number of electron 75.9999912 magnetization augmentation part 11.1473393 magnetization Broyden mixing: rms(total) = 0.59559E-01 rms(broyden)= 0.59081E-01 rms(prec ) = 0.89630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0889 3.1547 2.3654 2.3654 1.7634 1.0480 0.8162 0.8162 0.7382 0.6876 0.3650 0.3650 0.4243 0.1769 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.52076017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73269883 PAW double counting = 8850.14837051 -8862.20602698 entropy T*S EENTRO = -0.05687961 eigenvalues EBANDS = -1196.70667589 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70076817 eV energy without entropy = -59.64388856 energy(sigma->0) = -59.68180830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2264348E-02 (-0.9626787E-03) number of electron 75.9999915 magnetization augmentation part 11.1647885 magnetization Broyden mixing: rms(total) = 0.90650E-01 rms(broyden)= 0.90080E-01 rms(prec ) = 0.13602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 4.2144 2.6863 2.2069 1.1564 1.1415 1.1415 0.8149 0.8149 0.7185 0.7185 0.3650 0.3650 0.4245 0.1769 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.41619845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72424038 PAW double counting = 8851.05680810 -8863.11484458 entropy T*S EENTRO = -0.03020481 eigenvalues EBANDS = -1196.83133829 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70303252 eV energy without entropy = -59.67282771 energy(sigma->0) = -59.69296425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.9026327E-03 (-0.2988334E-04) number of electron 75.9999914 magnetization augmentation part 11.1629255 magnetization Broyden mixing: rms(total) = 0.76544E-01 rms(broyden)= 0.76536E-01 rms(prec ) = 0.11473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 5.2143 2.7090 2.0738 2.0738 1.2144 1.2144 1.0586 0.8156 0.8156 0.7083 0.7083 0.3650 0.3650 0.4248 0.1769 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.41012890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72426217 PAW double counting = 8850.98837723 -8863.04947102 entropy T*S EENTRO = -0.03330417 eigenvalues EBANDS = -1196.83037032 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70212988 eV energy without entropy = -59.66882571 energy(sigma->0) = -59.69102849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) : 0.6287858E-03 (-0.1774870E-03) number of electron 75.9999913 magnetization augmentation part 11.1551724 magnetization Broyden mixing: rms(total) = 0.12317E-01 rms(broyden)= 0.11222E-01 rms(prec ) = 0.16078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 5.5976 2.7110 2.3003 2.3003 1.3030 1.0313 1.0313 0.8396 0.8396 0.7858 0.7511 0.7511 0.3650 0.3650 0.4244 0.1769 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.40520606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72483830 PAW double counting = 8851.90849895 -8863.96920031 entropy T*S EENTRO = -0.04536956 eigenvalues EBANDS = -1196.82356755 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70150110 eV energy without entropy = -59.65613154 energy(sigma->0) = -59.68637791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.2110711E-02 (-0.2112971E-04) number of electron 75.9999913 magnetization augmentation part 11.1531045 magnetization Broyden mixing: rms(total) = 0.97318E-02 rms(broyden)= 0.93727E-02 rms(prec ) = 0.14082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 6.0831 2.9267 2.4508 2.2707 1.3948 1.0564 1.0564 1.0104 1.0104 0.8457 0.8457 0.7138 0.7138 0.3650 0.3650 0.4244 0.1769 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.39235892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72353797 PAW double counting = 8851.89564621 -8863.95544065 entropy T*S EENTRO = -0.04866422 eigenvalues EBANDS = -1196.83483733 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70361181 eV energy without entropy = -59.65494759 energy(sigma->0) = -59.68739040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.3511643E-03 (-0.4687600E-05) number of electron 75.9999913 magnetization augmentation part 11.1541110 magnetization Broyden mixing: rms(total) = 0.10021E-02 rms(broyden)= 0.95790E-03 rms(prec ) = 0.12941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 7.1329 3.3153 2.5615 2.1214 2.1214 0.9954 0.9954 1.1056 0.9944 0.9944 0.8605 0.8605 0.7206 0.7206 0.3650 0.3650 0.4244 0.1769 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.38507557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72303544 PAW double counting = 8851.89817414 -8863.95812332 entropy T*S EENTRO = -0.04702728 eigenvalues EBANDS = -1196.84345152 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70396297 eV energy without entropy = -59.65693570 energy(sigma->0) = -59.68828721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.6283637E-04 (-0.4548184E-06) number of electron 75.9999913 magnetization augmentation part 11.1542467 magnetization Broyden mixing: rms(total) = 0.98804E-03 rms(broyden)= 0.97096E-03 rms(prec ) = 0.14782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 7.3941 3.6229 2.7420 2.1741 2.1741 1.2520 1.2520 1.0797 1.0797 1.0054 0.8448 0.8448 0.8392 0.7231 0.7231 0.3650 0.3650 0.4244 0.1769 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.38571331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72306037 PAW double counting = 8851.84740604 -8863.90768874 entropy T*S EENTRO = -0.04669567 eigenvalues EBANDS = -1196.84289965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70402581 eV energy without entropy = -59.65733014 energy(sigma->0) = -59.68846059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.3828100E-04 (-0.1056014E-05) number of electron 75.9999913 magnetization augmentation part 11.1537468 magnetization Broyden mixing: rms(total) = 0.30849E-02 rms(broyden)= 0.30706E-02 rms(prec ) = 0.46038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 7.7375 3.9192 2.7087 2.2647 2.2647 1.3112 1.3112 1.0674 1.0674 1.0215 1.0215 0.8418 0.8418 0.7752 0.7247 0.7247 0.3650 0.3650 0.4244 0.1769 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.38824450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72328521 PAW double counting = 8851.83969145 -8863.90012241 entropy T*S EENTRO = -0.04733673 eigenvalues EBANDS = -1196.83984225 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70406409 eV energy without entropy = -59.65672736 energy(sigma->0) = -59.68828518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.5715527E-05 (-0.3997532E-06) number of electron 75.9999913 magnetization augmentation part 11.1537468 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1722.17600135 -Hartree energ DENC = -7340.38686617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72317802 PAW double counting = 8851.84271832 -8863.90312479 entropy T*S EENTRO = -0.04680378 eigenvalues EBANDS = -1196.84167654 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70406981 eV energy without entropy = -59.65726603 energy(sigma->0) = -59.68846855 -------------------------------------------------------------------------------------------------------- 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 -96.6929 2 -95.7839 3 -77.5322 4 -86.7041 5 -86.6520 6 -86.5551 7 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XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 82.08767 2959.85610 -1319.77247 49.15078 36.65665 -253.55794 Hartree 1937.58373 4713.08086 689.71815 -19.96544 71.47214 -164.39349 E(xc) -407.02762 -407.71123 -407.92717 0.13220 -0.12793 -0.41973 Local -3098.61306 -8777.92058 -452.72301 -9.08033 -109.89192 403.45778 n-local -306.72495 -307.15461 -300.77001 2.41173 0.59951 0.12867 augment 150.47989 152.82386 149.82821 -2.37339 0.49861 1.53230 Kinetic 1608.86874 1636.99126 1611.34714 -19.13995 0.24175 12.91311 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.2669569 -9.9556983 -10.2205288 1.1355981 -0.5511957 -0.3392866 in kB -21.2560176 -15.9507941 -16.3750996 1.8194296 -0.8831132 -0.5435974 external PRESSURE = -17.8606371 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 ----------------------------------------------------------------------------------------------- 0.306E+02 -.262E+02 -.130E+02 -.302E+02 0.266E+02 0.129E+02 -.783E+00 -.430E+00 0.381E+00 -.216E-03 0.392E-03 -.209E-03 -.682E+01 0.675E+02 0.421E+01 -.517E+00 -.685E+02 -.353E+01 0.765E+01 0.987E+00 -.895E+00 0.562E-03 -.337E-03 -.417E-04 0.875E+01 0.388E+02 -.185E+03 -.212E+02 -.652E+02 0.208E+03 0.127E+02 0.263E+02 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5.221 6 1.478 3.741 0.006 5.225 7 1.473 3.751 0.005 5.230 8 1.477 3.747 0.006 5.230 9 1.498 3.628 0.015 5.141 10 1.474 3.750 0.006 5.230 11 1.482 3.717 0.005 5.204 12 1.490 3.599 0.001 5.089 -------------------------------------------------- tot 15.66 37.03 1.08 53.77 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 200.318 User time (sec): 198.690 System time (sec): 1.628 Elapsed time (sec): 200.715 Maximum memory used (kb): 927416. Average memory used (kb): N/A Minor page faults: 158850 Major page faults: 0 Voluntary context switches: 4875