vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:59:52 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 0.304 0.768 0.537- 6 1.55 5 1.58 4 1.58 3 1.86 2 0.337 0.350 0.511- 8 1.59 10 1.60 7 1.64 11 1.65 12 2.19 3 0.414 0.619 0.549- 9 1.35 1 1.86 4 0.314 0.843 0.398- 1 1.58 5 0.379 0.848 0.651- 1 1.58 6 0.155 0.742 0.574- 1 1.55 7 0.232 0.456 0.581- 2 1.64 8 0.350 0.248 0.631- 2 1.59 9 0.530 0.659 0.493- 3 1.35 10 0.242 0.282 0.402- 2 1.60 11 0.416 0.453 0.410- 2 1.65 12 0.551 0.305 0.511- 2 2.19 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) 0.303894330 0.768074850 0.536971750 0.336859690 0.350456660 0.511122650 0.413773650 0.618748600 0.548666450 0.314125440 0.842582330 0.397600180 0.378549710 0.848256860 0.651172720 0.155424060 0.741708190 0.574355080 0.232197080 0.455944070 0.580910980 0.350311820 0.247647020 0.631029330 0.530367050 0.658581000 0.492698130 0.242116320 0.282399700 0.401712950 0.416133710 0.453330490 0.409785300 0.550650880 0.305022010 0.511245240 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) 0.30389433 0.76807485 0.53697175 0.33685969 0.35045666 0.51112265 0.41377365 0.61874860 0.54866645 0.31412544 0.84258233 0.39760018 0.37854971 0.84825686 0.65117272 0.15542406 0.74170819 0.57435508 0.23219708 0.45594407 0.58091098 0.35031182 0.24764702 0.63102933 0.53036705 0.65858100 0.49269813 0.24211632 0.28239970 0.40171295 0.41613371 0.45333049 0.40978530 0.55065088 0.30502201 0.51124524 position of ions in cartesian coordinates (Angst): 3.03894330 7.68074850 5.36971750 3.36859690 3.50456660 5.11122650 4.13773650 6.18748600 5.48666450 3.14125440 8.42582330 3.97600180 3.78549710 8.48256860 6.51172720 1.55424060 7.41708190 5.74355080 2.32197080 4.55944070 5.80910980 3.50311820 2.47647020 6.31029330 5.30367050 6.58581000 4.92698130 2.42116320 2.82399700 4.01712950 4.16133710 4.53330490 4.09785300 5.50650880 3.05022010 5.11245240 -------------------------------------------------------------------------------------------------------- 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 2273 Maximum index for augmentation-charges 4055 (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) : 0.7911338E+03 (-0.2592825E+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 = 1793.03220813 -Hartree energ DENC = -7295.11242666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99601042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00381523 eigenvalues EBANDS = -454.59971373 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.13376204 eV energy without entropy = 791.12994682 energy(sigma->0) = 791.13249030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6912859E+03 (-0.6747226E+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 = 1793.03220813 -Hartree energ DENC = -7295.11242666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99601042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00392935 eigenvalues EBANDS = -1145.88575134 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.84783855 eV energy without entropy = 99.84390920 energy(sigma->0) = 99.84652877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1617822E+03 (-0.1612741E+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 = 1793.03220813 -Hartree energ DENC = -7295.11242666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99601042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00440280 eigenvalues EBANDS = -1307.66837591 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93431257 eV energy without entropy = -61.93871536 energy(sigma->0) = -61.93578017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4328367E+01 (-0.4306703E+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 = 1793.03220813 -Hartree energ DENC = -7295.11242666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99601042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162702 eigenvalues EBANDS = -1312.00396687 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.26267931 eV energy without entropy = -66.27430632 energy(sigma->0) = -66.26655498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.8251985E-01 (-0.8241065E-01) number of electron 76.0000208 magnetization augmentation part 12.0808761 magnetization Broyden mixing: rms(total) = 0.20063E+01 rms(broyden)= 0.20027E+01 rms(prec ) = 0.24261E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7295.11242666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99601042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1312.08645604 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.34519916 eV energy without entropy = -66.35679550 energy(sigma->0) = -66.34906460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) : 0.4430464E+01 (-0.5118299E+01) number of electron 76.0000243 magnetization augmentation part 10.9763335 magnetization Broyden mixing: rms(total) = 0.21705E+01 rms(broyden)= 0.21622E+01 rms(prec ) = 0.28496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4653 0.4653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7396.57498729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81013264 PAW double counting = 6486.04707378 -6500.95834799 entropy T*S EENTRO = 0.03479581 eigenvalues EBANDS = -1210.03811424 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.91473537 eV energy without entropy = -61.94953118 energy(sigma->0) = -61.92633397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.3080397E+00 (-0.8388498E+01) number of electron 76.0000196 magnetization augmentation part 11.2942612 magnetization Broyden mixing: rms(total) = 0.10326E+01 rms(broyden)= 0.10211E+01 rms(prec ) = 0.13130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8111 1.3057 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7395.06148300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.66335014 PAW double counting = 6890.69752253 -6904.69931498 entropy T*S EENTRO = 0.01159677 eigenvalues EBANDS = -1211.98307909 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.60669571 eV energy without entropy = -61.61829248 energy(sigma->0) = -61.61056130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) : 0.1065786E+01 (-0.1061611E+00) number of electron 76.0000195 magnetization augmentation part 11.2160427 magnetization Broyden mixing: rms(total) = 0.64674E+00 rms(broyden)= 0.64595E+00 rms(prec ) = 0.90237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 0.3388 1.0045 1.9998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7405.59533258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35563277 PAW double counting = 7900.15712867 -7913.36045007 entropy T*S EENTRO = 0.01159670 eigenvalues EBANDS = -1201.87419675 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.54090933 eV energy without entropy = -60.55250602 energy(sigma->0) = -60.54477489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8795933E+00 (-0.2622361E+00) number of electron 76.0000211 magnetization augmentation part 11.0910238 magnetization Broyden mixing: rms(total) = 0.54053E+00 rms(broyden)= 0.53678E+00 rms(prec ) = 0.74788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 1.9258 1.0504 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7409.97477880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80251041 PAW double counting = 8768.14319330 -8780.40657418 entropy T*S EENTRO = -0.05158222 eigenvalues EBANDS = -1197.93879649 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66131607 eV energy without entropy = -59.60973384 energy(sigma->0) = -59.64412199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.1090818E+00 (-0.2697118E+00) number of electron 76.0000197 magnetization augmentation part 11.1903337 magnetization Broyden mixing: rms(total) = 0.30043E+00 rms(broyden)= 0.29642E+00 rms(prec ) = 0.46651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 2.0790 1.1188 0.9953 0.3692 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7409.60131405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74550141 PAW double counting = 8748.02201343 -8760.22672524 entropy T*S EENTRO = 0.03899083 eigenvalues EBANDS = -1198.51357617 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77039789 eV energy without entropy = -59.80938871 energy(sigma->0) = -59.78339483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1552627E+00 (-0.1773546E-01) number of electron 76.0000197 magnetization augmentation part 11.1699774 magnetization Broyden mixing: rms(total) = 0.17799E+00 rms(broyden)= 0.17776E+00 rms(prec ) = 0.28896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 2.0129 1.6779 0.9797 0.7283 0.3610 0.3610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.47123082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83786471 PAW double counting = 8825.62896437 -8837.71456866 entropy T*S EENTRO = 0.02926407 eigenvalues EBANDS = -1197.69014080 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61513522 eV energy without entropy = -59.64439928 energy(sigma->0) = -59.62488991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1332850E+00 (-0.1724527E+00) number of electron 76.0000234 magnetization augmentation part 11.0448864 magnetization Broyden mixing: rms(total) = 0.10634E+01 rms(broyden)= 0.10576E+01 rms(prec ) = 0.15439E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9227 1.8888 1.8888 0.9042 0.9042 0.3445 0.3445 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.32385640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85792776 PAW double counting = 8814.08335102 -8826.10719741 entropy T*S EENTRO = -0.08159906 eigenvalues EBANDS = -1197.94175803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74842020 eV energy without entropy = -59.66682115 energy(sigma->0) = -59.72122052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 939 total energy-change (2. order) : 0.2015704E+00 (-0.2998074E+00) number of electron 76.0000194 magnetization augmentation part 11.1928457 magnetization Broyden mixing: rms(total) = 0.34049E+00 rms(broyden)= 0.32539E+00 rms(prec ) = 0.49498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0039 2.2241 2.1446 1.1130 0.8344 0.8344 0.3456 0.3456 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.54828085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90351547 PAW double counting = 8789.60495352 -8801.65088888 entropy T*S EENTRO = 0.05508182 eigenvalues EBANDS = -1197.67594279 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54684980 eV energy without entropy = -59.60193162 energy(sigma->0) = -59.56521040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.7122768E-01 (-0.3850435E-01) number of electron 76.0000212 magnetization augmentation part 11.1154160 magnetization Broyden mixing: rms(total) = 0.33703E+00 rms(broyden)= 0.33440E+00 rms(prec ) = 0.47214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 2.1977 2.0187 1.2292 0.9265 0.9265 0.3462 0.3462 0.2388 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7411.09608394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89501007 PAW double counting = 8797.53126038 -8809.55688370 entropy T*S EENTRO = -0.04903026 eigenvalues EBANDS = -1197.10706196 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61807748 eV energy without entropy = -59.56904722 energy(sigma->0) = -59.60173406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 893 total energy-change (2. order) : 0.2797078E-01 (-0.1962024E-01) number of electron 76.0000199 magnetization augmentation part 11.1662800 magnetization Broyden mixing: rms(total) = 0.14255E+00 rms(broyden)= 0.13828E+00 rms(prec ) = 0.21418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9928 2.4927 2.1434 1.1346 1.1346 1.0596 0.6197 0.4682 0.3485 0.3485 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7411.01869898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89386167 PAW double counting = 8795.19996489 -8807.23317374 entropy T*S EENTRO = 0.01572408 eigenvalues EBANDS = -1197.21249653 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.59010670 eV energy without entropy = -59.60583078 energy(sigma->0) = -59.59534806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.1664884E-01 (-0.1469853E-02) number of electron 76.0000202 magnetization augmentation part 11.1529881 magnetization Broyden mixing: rms(total) = 0.25982E-01 rms(broyden)= 0.25491E-01 rms(prec ) = 0.37410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0072 2.6573 2.1765 1.2871 1.2871 1.1040 0.6724 0.6724 0.3465 0.3465 0.3517 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.82015303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87672995 PAW double counting = 8787.41117746 -8799.43233360 entropy T*S EENTRO = -0.01109961 eigenvalues EBANDS = -1197.39578863 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.60675554 eV energy without entropy = -59.59565593 energy(sigma->0) = -59.60305567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4976602E-02 (-0.6337864E-03) number of electron 76.0000201 magnetization augmentation part 11.1623205 magnetization Broyden mixing: rms(total) = 0.89814E-01 rms(broyden)= 0.89587E-01 rms(prec ) = 0.13415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 2.9445 1.9764 1.9764 1.1555 1.1555 0.7642 0.7642 0.7274 0.3483 0.3483 0.3840 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.66425473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86607566 PAW double counting = 8783.60213381 -8795.62559145 entropy T*S EENTRO = 0.00119992 eigenvalues EBANDS = -1197.55600727 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61173215 eV energy without entropy = -59.61293206 energy(sigma->0) = -59.61213212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.4512704E-03 (-0.4090391E-03) number of electron 76.0000202 magnetization augmentation part 11.1547335 magnetization Broyden mixing: rms(total) = 0.31717E-01 rms(broyden)= 0.31434E-01 rms(prec ) = 0.41807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 3.0856 2.1769 2.1769 1.1113 1.1113 0.9152 0.9152 0.9108 0.6129 0.3483 0.3483 0.3805 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.54355847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86299418 PAW double counting = 8785.77009219 -8797.79561730 entropy T*S EENTRO = -0.01295135 eigenvalues EBANDS = -1197.65695203 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61128088 eV energy without entropy = -59.59832952 energy(sigma->0) = -59.60696376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2443325E-02 (-0.1723266E-04) number of electron 76.0000202 magnetization augmentation part 11.1551715 magnetization Broyden mixing: rms(total) = 0.31793E-01 rms(broyden)= 0.31787E-01 rms(prec ) = 0.43927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 3.6957 2.3881 2.3881 1.3090 1.3090 1.0702 1.0702 0.7689 0.7689 0.6555 0.3483 0.3483 0.3806 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.50779313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86050832 PAW double counting = 8788.36893982 -8800.39325007 entropy T*S EENTRO = -0.01196517 eigenvalues EBANDS = -1197.69487590 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61372420 eV energy without entropy = -59.60175903 energy(sigma->0) = -59.60973581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.2298238E-02 (-0.3967249E-04) number of electron 76.0000202 magnetization augmentation part 11.1554413 magnetization Broyden mixing: rms(total) = 0.33352E-01 rms(broyden)= 0.33345E-01 rms(prec ) = 0.48300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 4.6584 2.6620 2.2137 1.4294 1.4294 1.0062 1.0062 1.0573 0.7262 0.7262 0.6128 0.3483 0.3483 0.3808 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.43718440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85691793 PAW double counting = 8791.26040748 -8803.28677391 entropy T*S EENTRO = -0.01050733 eigenvalues EBANDS = -1197.76359413 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61602244 eV energy without entropy = -59.60551510 energy(sigma->0) = -59.61251999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3853662E-03 (-0.7231912E-04) number of electron 76.0000203 magnetization augmentation part 11.1519534 magnetization Broyden mixing: rms(total) = 0.57881E-02 rms(broyden)= 0.51777E-02 rms(prec ) = 0.62339E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 5.7104 2.6576 2.3977 2.3977 1.3273 1.3273 0.9481 0.9481 0.9442 0.7552 0.7552 0.6476 0.3483 0.3483 0.3807 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.41997838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85627497 PAW double counting = 8791.39101092 -8803.41828267 entropy T*S EENTRO = -0.01578665 eigenvalues EBANDS = -1197.77435791 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61640780 eV energy without entropy = -59.60062115 energy(sigma->0) = -59.61114559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 763 total energy-change (2. order) :-0.1210214E-02 (-0.2246781E-04) number of electron 76.0000203 magnetization augmentation part 11.1505925 magnetization Broyden mixing: rms(total) = 0.11403E-01 rms(broyden)= 0.11236E-01 rms(prec ) = 0.16463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 6.2175 2.8155 2.2422 2.2422 1.6999 1.1118 1.1118 1.0288 0.8788 0.8788 0.7478 0.7478 0.6480 0.3483 0.3483 0.3807 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.39871283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85467280 PAW double counting = 8789.92090455 -8801.94784682 entropy T*S EENTRO = -0.01768241 eigenvalues EBANDS = -1197.79366523 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61761802 eV energy without entropy = -59.59993561 energy(sigma->0) = -59.61172388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1548430E-03 (-0.4265646E-05) number of electron 76.0000203 magnetization augmentation part 11.1513015 magnetization Broyden mixing: rms(total) = 0.45077E-02 rms(broyden)= 0.45006E-02 rms(prec ) = 0.63540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 7.1650 3.1449 2.6623 2.0718 2.0718 1.1754 1.1754 1.1953 0.9290 0.9290 0.9338 0.7671 0.7671 0.6410 0.3483 0.3483 0.3807 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.40849080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85517388 PAW double counting = 8790.51142933 -8802.53862104 entropy T*S EENTRO = -0.01638801 eigenvalues EBANDS = -1197.78558815 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61777286 eV energy without entropy = -59.60138485 energy(sigma->0) = -59.61231019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1257146E-03 (-0.8990957E-05) number of electron 76.0000203 magnetization augmentation part 11.1524525 magnetization Broyden mixing: rms(total) = 0.62999E-02 rms(broyden)= 0.62275E-02 rms(prec ) = 0.93293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 7.3466 3.5453 2.6239 1.8773 1.8773 1.6862 1.0914 1.0914 1.0957 0.9903 0.9903 0.7955 0.7955 0.7492 0.6455 0.3483 0.3483 0.3807 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.41064683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85516542 PAW double counting = 8790.46794555 -8802.49510237 entropy T*S EENTRO = -0.01458179 eigenvalues EBANDS = -1197.78539046 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61789858 eV energy without entropy = -59.60331678 energy(sigma->0) = -59.61303798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2170220E-04 (-0.3578570E-05) number of electron 76.0000203 magnetization augmentation part 11.1516645 magnetization Broyden mixing: rms(total) = 0.99679E-03 rms(broyden)= 0.91201E-03 rms(prec ) = 0.12203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 7.4936 3.7059 2.6062 2.0091 2.0091 1.8353 1.0909 1.0909 1.0339 1.0339 1.0403 0.8581 0.8581 0.7532 0.7532 0.6425 0.3483 0.3483 0.3807 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.40717577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85509199 PAW double counting = 8790.45602220 -8802.48304619 entropy T*S EENTRO = -0.01590806 eigenvalues EBANDS = -1197.78761637 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61792028 eV energy without entropy = -59.60201222 energy(sigma->0) = -59.61261759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.2236907E-04 (-0.1730131E-06) number of electron 76.0000203 magnetization augmentation part 11.1517547 magnetization Broyden mixing: rms(total) = 0.30227E-03 rms(broyden)= 0.30027E-03 rms(prec ) = 0.34949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 7.7520 3.9327 2.8413 2.1719 2.1719 1.9972 1.1050 1.1050 1.1355 1.1355 0.9816 0.9816 0.1781 0.3483 0.3483 0.3807 0.8371 0.8371 0.7673 0.7673 0.6423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.40398685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85491529 PAW double counting = 8790.47630800 -8802.50320563 entropy T*S EENTRO = -0.01582200 eigenvalues EBANDS = -1197.79086337 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61794265 eV energy without entropy = -59.60212065 energy(sigma->0) = -59.61266865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1293505E-04 (-0.8771593E-07) number of electron 76.0000203 magnetization augmentation part 11.1517109 magnetization Broyden mixing: rms(total) = 0.54533E-03 rms(broyden)= 0.54243E-03 rms(prec ) = 0.81107E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5510 7.8140 4.1783 2.5132 2.5132 2.1661 2.1661 1.1463 1.1463 1.1849 1.1493 1.1493 0.9760 0.9760 0.1781 0.3483 0.3483 0.3807 0.8379 0.7797 0.7797 0.6431 0.7475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.40204232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85486356 PAW double counting = 8790.41752562 -8802.44441493 entropy T*S EENTRO = -0.01594766 eigenvalues EBANDS = -1197.79265177 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61795558 eV energy without entropy = -59.60200792 energy(sigma->0) = -59.61263970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 499 total energy-change (2. order) :-0.3992201E-05 (-0.3896242E-07) number of electron 76.0000203 magnetization augmentation part 11.1517109 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1793.03220813 -Hartree energ DENC = -7410.40121962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85483527 PAW double counting = 8790.40935969 -8802.43624925 entropy T*S EENTRO = -0.01582727 eigenvalues EBANDS = -1197.79357032 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61795957 eV energy without entropy = -59.60213230 energy(sigma->0) = -59.61268382 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 121.67918 2998.54047 -1327.19223 53.77060 -22.37506 -246.40380 Hartree 1951.58792 4753.23243 705.57875 -14.13311 35.26662 -160.35511 E(xc) -407.05152 -407.69539 -408.00378 0.14275 -0.11649 -0.39275 Local -3147.80363 -8856.96604 -464.89687 -20.66015 -16.08148 393.37379 n-local -305.76607 -307.80251 -301.88880 2.12616 -0.04392 0.06135 augment 149.80492 152.97189 150.31724 -2.09485 0.84088 1.38510 Kinetic 1603.82061 1638.59270 1615.40025 -16.52138 1.96750 12.05858 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.6499487 -9.0478179 -10.6068149 2.6300238 -0.5419493 -0.2728505 in kB -21.8696383 -14.4962088 -16.9939984 4.2137645 -0.8682989 -0.4371549 external PRESSURE = -17.7866152 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 ----------------------------------------------------------------------------------------------- 0.349E+02 -.231E+02 0.236E+01 -.347E+02 0.242E+02 -.195E+01 0.463E+00 -.657E+00 -.932E+00 0.387E-03 -.329E-03 0.112E-04 -.165E+02 0.670E+02 -.616E+01 0.826E+01 -.695E+02 0.642E+01 0.851E+01 0.204E+01 -.233E+00 -.345E-03 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2.076 2 0.591 0.877 0.489 1.957 3 1.102 1.768 0.029 2.900 4 1.477 3.739 0.006 5.223 5 1.478 3.737 0.006 5.222 6 1.478 3.749 0.007 5.234 7 1.473 3.745 0.005 5.223 8 1.476 3.749 0.006 5.231 9 1.498 3.629 0.015 5.142 10 1.474 3.752 0.006 5.231 11 1.486 3.705 0.005 5.197 12 1.488 3.612 0.001 5.101 -------------------------------------------------- tot 15.66 37.01 1.07 53.74 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): 202.695 User time (sec): 201.638 System time (sec): 1.056 Elapsed time (sec): 202.816 Maximum memory used (kb): 917744. Average memory used (kb): N/A Minor page faults: 199608 Major page faults: 0 Voluntary context switches: 3694