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 00:10:03 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 0.309 0.748 0.540- 6 1.58 5 1.59 4 1.59 3 1.77 2 0.307 0.408 0.534- 7 1.56 10 1.58 8 1.58 3 1.84 3 0.367 0.581 0.526- 9 1.47 1 1.77 2 1.84 4 0.318 0.837 0.408- 1 1.59 5 0.384 0.838 0.647- 1 1.59 6 0.157 0.740 0.581- 1 1.58 7 0.175 0.448 0.609- 2 1.56 8 0.358 0.287 0.622- 2 1.58 9 0.501 0.624 0.483- 3 1.47 10 0.260 0.337 0.401- 2 1.58 11 0.493 0.394 0.406- 12 1.45 12 0.593 0.332 0.491- 11 1.45 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) 0.309364920 0.747603370 0.540052430 0.307033810 0.408255640 0.533784420 0.367373310 0.581477820 0.525957630 0.318281710 0.836599440 0.408271000 0.384387360 0.838033980 0.647116500 0.157202380 0.739852810 0.580716170 0.175452010 0.447562170 0.608621780 0.357973160 0.287063790 0.622080850 0.501369830 0.623856150 0.482980330 0.260218210 0.336642250 0.400548180 0.493202730 0.394286030 0.405704760 0.592544300 0.331518330 0.491436700 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) 0.30936492 0.74760337 0.54005243 0.30703381 0.40825564 0.53378442 0.36737331 0.58147782 0.52595763 0.31828171 0.83659944 0.40827100 0.38438736 0.83803398 0.64711650 0.15720238 0.73985281 0.58071617 0.17545201 0.44756217 0.60862178 0.35797316 0.28706379 0.62208085 0.50136983 0.62385615 0.48298033 0.26021821 0.33664225 0.40054818 0.49320273 0.39428603 0.40570476 0.59254430 0.33151833 0.49143670 position of ions in cartesian coordinates (Angst): 3.09364920 7.47603370 5.40052430 3.07033810 4.08255640 5.33784420 3.67373310 5.81477820 5.25957630 3.18281710 8.36599440 4.08271000 3.84387360 8.38033980 6.47116500 1.57202380 7.39852810 5.80716170 1.75452010 4.47562170 6.08621780 3.57973160 2.87063790 6.22080850 5.01369830 6.23856150 4.82980330 2.60218210 3.36642250 4.00548180 4.93202730 3.94286030 4.05704760 5.92544300 3.31518330 4.91436700 -------------------------------------------------------------------------------------------------------- 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 2271 Maximum index for augmentation-charges 4058 (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 : 896 total energy-change (2. order) : 0.8080616E+03 (-0.2575121E+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 = 1867.65278873 -Hartree energ DENC = -7370.94776616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51808264 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01829384 eigenvalues EBANDS = -436.99366833 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 808.06159938 eV energy without entropy = 808.04330554 energy(sigma->0) = 808.05550143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1163 total energy-change (2. order) :-0.6993627E+03 (-0.6824667E+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 = 1867.65278873 -Hartree energ DENC = -7370.94776616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51808264 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00566425 eigenvalues EBANDS = -1136.34378435 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.69885377 eV energy without entropy = 108.69318951 energy(sigma->0) = 108.69696568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1675498E+03 (-0.1669370E+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 = 1867.65278873 -Hartree energ DENC = -7370.94776616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51808264 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00329866 eigenvalues EBANDS = -1303.89117977 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85090725 eV energy without entropy = -58.85420591 energy(sigma->0) = -58.85200680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.5366757E+01 (-0.5344759E+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 = 1867.65278873 -Hartree energ DENC = -7370.94776616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51808264 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159745 eigenvalues EBANDS = -1309.26623558 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.21766426 eV energy without entropy = -64.22926171 energy(sigma->0) = -64.22153008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.6340165E-01 (-0.6330655E-01) number of electron 76.0000055 magnetization augmentation part 11.8731963 magnetization Broyden mixing: rms(total) = 0.20435E+01 rms(broyden)= 0.20359E+01 rms(prec ) = 0.23450E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7370.94776616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51808264 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159612 eigenvalues EBANDS = -1309.32963590 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.28106591 eV energy without entropy = -64.29266204 energy(sigma->0) = -64.28493129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5336949E+01 (-0.1813149E+01) number of electron 76.0000049 magnetization augmentation part 11.1921621 magnetization Broyden mixing: rms(total) = 0.10797E+01 rms(broyden)= 0.10790E+01 rms(prec ) = 0.11434E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 1.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7455.81185864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32270828 PAW double counting = 6474.77954558 -6488.87028380 entropy T*S EENTRO = 0.01159680 eigenvalues EBANDS = -1222.76111766 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.94411692 eV energy without entropy = -58.95571372 energy(sigma->0) = -58.94798252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.2394991E+00 (-0.1903417E+00) number of electron 76.0000051 magnetization augmentation part 11.1803689 magnetization Broyden mixing: rms(total) = 0.44151E+00 rms(broyden)= 0.44100E+00 rms(prec ) = 0.51937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 1.2633 1.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7470.02344446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37710572 PAW double counting = 7903.46424622 -7916.50089140 entropy T*S EENTRO = 0.00456314 eigenvalues EBANDS = -1210.41148958 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.70461783 eV energy without entropy = -58.70918097 energy(sigma->0) = -58.70613887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1303805E+00 (-0.3312665E+00) number of electron 76.0000049 magnetization augmentation part 11.1198479 magnetization Broyden mixing: rms(total) = 0.32323E+00 rms(broyden)= 0.32253E+00 rms(prec ) = 0.39582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 1.8431 1.0788 0.5895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7476.80188880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80250113 PAW double counting = 8358.74476190 -8371.48082946 entropy T*S EENTRO = 0.01159615 eigenvalues EBANDS = -1204.49643175 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.83499831 eV energy without entropy = -58.84659446 energy(sigma->0) = -58.83886369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.1238879E+00 (-0.1934133E-01) number of electron 76.0000050 magnetization augmentation part 11.1346265 magnetization Broyden mixing: rms(total) = 0.16619E+00 rms(broyden)= 0.16615E+00 rms(prec ) = 0.21879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 2.1315 0.9280 0.9280 0.9577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7478.17787744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94685876 PAW double counting = 8755.62378898 -8767.93994258 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -1203.56082684 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.71111042 eV energy without entropy = -58.72270661 energy(sigma->0) = -58.71497581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.5136280E-01 (-0.3143992E-01) number of electron 76.0000049 magnetization augmentation part 11.1400159 magnetization Broyden mixing: rms(total) = 0.52151E-01 rms(broyden)= 0.51942E-01 rms(prec ) = 0.70814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 2.4521 1.4008 0.9335 0.8246 0.8246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7479.57807606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05479791 PAW double counting = 8887.34023959 -8899.49017353 entropy T*S EENTRO = 0.04508806 eigenvalues EBANDS = -1202.41691610 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.65974761 eV energy without entropy = -58.70483567 energy(sigma->0) = -58.67477697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.4199409E-01 (-0.2738720E-01) number of electron 76.0000053 magnetization augmentation part 11.2210880 magnetization Broyden mixing: rms(total) = 0.41544E+00 rms(broyden)= 0.41340E+00 rms(prec ) = 0.58675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 2.4060 1.3263 1.0492 0.7010 0.7010 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7480.31285740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09057112 PAW double counting = 8909.32256847 -8921.40060474 entropy T*S EENTRO = -0.03023380 eigenvalues EBANDS = -1201.75647787 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.70174170 eV energy without entropy = -58.67150790 energy(sigma->0) = -58.69166377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 943 total energy-change (2. order) : 0.5470766E-01 (-0.7723957E-01) number of electron 76.0000050 magnetization augmentation part 11.1378289 magnetization Broyden mixing: rms(total) = 0.61824E-01 rms(broyden)= 0.52081E-01 rms(prec ) = 0.79088E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0959 2.5255 1.5934 1.0384 0.7800 0.7800 0.7231 0.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7481.11113844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15025563 PAW double counting = 8918.82602268 -8930.92907841 entropy T*S EENTRO = 0.02211618 eigenvalues EBANDS = -1200.99050420 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.64703404 eV energy without entropy = -58.66915022 energy(sigma->0) = -58.65440610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3391069E-01 (-0.1705075E-02) number of electron 76.0000050 magnetization augmentation part 11.1382752 magnetization Broyden mixing: rms(total) = 0.61018E-01 rms(broyden)= 0.60683E-01 rms(prec ) = 0.88661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1175 2.5060 2.0214 0.9009 0.8970 0.8970 0.7419 0.7419 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7481.60271107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15145886 PAW double counting = 8907.47420369 -8919.57845581 entropy T*S EENTRO = 0.01578012 eigenvalues EBANDS = -1200.52651306 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.68094473 eV energy without entropy = -58.69672486 energy(sigma->0) = -58.68620477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) : 0.3319220E-02 (-0.2600781E-03) number of electron 76.0000050 magnetization augmentation part 11.1366889 magnetization Broyden mixing: rms(total) = 0.59117E-01 rms(broyden)= 0.59097E-01 rms(prec ) = 0.86429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 2.4991 2.2337 0.7496 0.7496 0.9949 0.9949 0.9738 0.7581 0.2318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7481.93231071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15727999 PAW double counting = 8882.82278278 -8894.93373717 entropy T*S EENTRO = 0.02211653 eigenvalues EBANDS = -1200.19904946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.67762551 eV energy without entropy = -58.69974205 energy(sigma->0) = -58.68499769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 833 total energy-change (2. order) : 0.4946752E-02 (-0.8240644E-03) number of electron 76.0000049 magnetization augmentation part 11.1335191 magnetization Broyden mixing: rms(total) = 0.73728E-01 rms(broyden)= 0.73673E-01 rms(prec ) = 0.10773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0937 2.5310 2.2151 1.0814 1.0146 1.0146 0.7498 0.7498 0.6741 0.6741 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.03252460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15366276 PAW double counting = 8875.49797148 -8887.60190172 entropy T*S EENTRO = 0.04610580 eigenvalues EBANDS = -1200.12128501 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.67267876 eV energy without entropy = -58.71878456 energy(sigma->0) = -58.68804736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) : 0.2764890E-02 (-0.1753406E-03) number of electron 76.0000049 magnetization augmentation part 11.1336967 magnetization Broyden mixing: rms(total) = 0.69822E-01 rms(broyden)= 0.69820E-01 rms(prec ) = 0.10160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1839 2.7406 2.0583 1.4068 1.4068 0.7974 0.7974 0.9435 0.9435 0.9177 0.7788 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.21669835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15684588 PAW double counting = 8876.25110718 -8888.35558718 entropy T*S EENTRO = 0.04990162 eigenvalues EBANDS = -1199.94077554 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.66991387 eV energy without entropy = -58.71981549 energy(sigma->0) = -58.68654774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.2144361E-02 (-0.6923635E-03) number of electron 76.0000049 magnetization augmentation part 11.1402661 magnetization Broyden mixing: rms(total) = 0.33792E-01 rms(broyden)= 0.33646E-01 rms(prec ) = 0.48710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.9357 2.9357 2.5455 1.3739 0.7772 0.7772 1.0326 0.8643 0.8643 0.8192 0.8085 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.34904272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15232345 PAW double counting = 8878.89143464 -8890.99269708 entropy T*S EENTRO = 0.04384471 eigenvalues EBANDS = -1199.79892503 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.66776951 eV energy without entropy = -58.71161422 energy(sigma->0) = -58.68238441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) :-0.2110067E-02 (-0.9836953E-03) number of electron 76.0000050 magnetization augmentation part 11.1514977 magnetization Broyden mixing: rms(total) = 0.29010E-01 rms(broyden)= 0.28340E-01 rms(prec ) = 0.40792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 3.9013 2.5118 1.9883 1.6901 1.2051 1.2051 0.7780 0.7780 0.9195 0.9195 0.7812 0.7812 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.39679915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14588066 PAW double counting = 8881.98940670 -8894.08760944 entropy T*S EENTRO = 0.03102569 eigenvalues EBANDS = -1199.73707655 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.66987958 eV energy without entropy = -58.70090526 energy(sigma->0) = -58.68022147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.5887777E-03 (-0.1654163E-03) number of electron 76.0000050 magnetization augmentation part 11.1468919 magnetization Broyden mixing: rms(total) = 0.34599E-02 rms(broyden)= 0.32642E-02 rms(prec ) = 0.46629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 4.5703 2.7657 2.0101 1.6795 1.6795 0.7795 0.7795 0.9245 0.9245 1.0611 0.7740 0.7740 0.7965 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.47524374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14794542 PAW double counting = 8880.97468881 -8893.07380090 entropy T*S EENTRO = 0.03649574 eigenvalues EBANDS = -1199.66584621 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.67046836 eV energy without entropy = -58.70696410 energy(sigma->0) = -58.68263360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.4024152E-03 (-0.5198888E-05) number of electron 76.0000050 magnetization augmentation part 11.1465405 magnetization Broyden mixing: rms(total) = 0.13459E-02 rms(broyden)= 0.13005E-02 rms(prec ) = 0.20681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4770 5.5938 2.8835 2.3603 1.5942 1.2807 1.2807 0.7782 0.7782 0.9634 0.9634 0.9519 0.9519 0.7712 0.7712 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.52242255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14800530 PAW double counting = 8882.87736182 -8894.97685724 entropy T*S EENTRO = 0.03681714 eigenvalues EBANDS = -1199.61906777 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.67087077 eV energy without entropy = -58.70768791 energy(sigma->0) = -58.68314315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1705367E-03 (-0.1765081E-05) number of electron 76.0000050 magnetization augmentation part 11.1469365 magnetization Broyden mixing: rms(total) = 0.32997E-02 rms(broyden)= 0.32975E-02 rms(prec ) = 0.47850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5372 6.6341 2.8296 2.4179 1.6057 1.4854 1.4854 0.7787 0.7787 1.1159 0.9449 0.9449 0.8466 0.8466 0.8242 0.8242 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.52698171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14697946 PAW double counting = 8884.17542700 -8896.27415784 entropy T*S EENTRO = 0.03635614 eigenvalues EBANDS = -1199.61395688 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.67104131 eV energy without entropy = -58.70739744 energy(sigma->0) = -58.68316002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.8392711E-04 (-0.6824599E-06) number of electron 76.0000050 magnetization augmentation part 11.1470841 magnetization Broyden mixing: rms(total) = 0.40609E-02 rms(broyden)= 0.40600E-02 rms(prec ) = 0.58401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6107 7.1752 3.1752 2.5542 2.1936 1.5672 1.2964 1.2964 0.2325 0.7783 0.7783 1.1150 0.9343 0.9343 0.9795 0.7974 0.7974 0.7765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.53859660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14676619 PAW double counting = 8884.02120458 -8896.11962491 entropy T*S EENTRO = 0.03621091 eigenvalues EBANDS = -1199.60237793 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.67112523 eV energy without entropy = -58.70733615 energy(sigma->0) = -58.68319554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.6827064E-04 (-0.1897132E-04) number of electron 76.0000050 magnetization augmentation part 11.1455466 magnetization Broyden mixing: rms(total) = 0.46421E-02 rms(broyden)= 0.45765E-02 rms(prec ) = 0.66164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6072 7.1353 3.2963 2.7688 2.4413 1.7042 1.3678 1.3678 0.2325 0.7784 0.7784 0.9743 0.9743 1.0052 1.0052 0.8085 0.8085 0.8086 0.6733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.55525772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14756088 PAW double counting = 8883.83598193 -8895.93493815 entropy T*S EENTRO = 0.03803774 eigenvalues EBANDS = -1199.58787071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.67119351 eV energy without entropy = -58.70923124 energy(sigma->0) = -58.68387275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.1549567E-04 (-0.1172865E-05) number of electron 76.0000050 magnetization augmentation part 11.1457955 magnetization Broyden mixing: rms(total) = 0.30814E-02 rms(broyden)= 0.30814E-02 rms(prec ) = 0.44248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6583 7.8025 4.0097 2.6341 2.3788 1.7395 1.7395 1.1287 1.1287 0.2325 0.7783 0.7783 0.9577 0.9577 1.0074 1.0074 0.9305 0.7919 0.7919 0.7128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.55905979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14760778 PAW double counting = 8883.55384634 -8895.65305257 entropy T*S EENTRO = 0.03770639 eigenvalues EBANDS = -1199.58354968 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.67120900 eV energy without entropy = -58.70891539 energy(sigma->0) = -58.68377780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 478 total energy-change (2. order) :-0.6302263E-05 (-0.1705272E-05) number of electron 76.0000050 magnetization augmentation part 11.1457955 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1867.65278873 -Hartree energ DENC = -7482.55675962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14731663 PAW double counting = 8883.53300175 -8895.63201905 entropy T*S EENTRO = 0.03716302 eigenvalues EBANDS = -1199.58521056 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.67121530 eV energy without entropy = -58.70837833 energy(sigma->0) = -58.68360298 -------------------------------------------------------------------------------------------------------- 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 -95.7053 2 -95.9454 3 -75.5055 4 -85.4600 5 -85.4907 6 -85.5454 7 -85.5136 8 -85.6363 9 -86.3881 10 -85.5336 11 -88.3582 12 -87.6982 E-fermi : -6.6181 XC(G=0): -2.1746 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.5687 2.00000 2 -30.6717 2.00000 3 -30.3864 2.00000 4 -30.1714 2.00000 5 -29.5469 2.00000 6 -29.5281 2.00000 7 -29.4936 2.00000 8 -29.3679 2.00000 9 -27.9706 2.00000 10 -20.5867 2.00000 11 -15.4090 2.00000 12 -14.7011 2.00000 13 -13.8142 2.00000 14 -13.2502 2.00000 15 -12.9627 2.00000 16 -12.7948 2.00000 17 -12.1250 2.00000 18 -11.9967 2.00000 19 -11.8575 2.00000 20 -11.8241 2.00000 21 -11.6378 2.00000 22 -10.9765 2.00000 23 -10.7503 2.00000 24 -10.6084 2.00000 25 -10.4835 2.00000 26 -10.4506 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.839 27.688 -0.002 -0.002 0.007 -0.004 -0.003 0.013 27.688 38.648 -0.003 -0.002 0.010 -0.006 -0.004 0.018 -0.002 -0.003 4.373 -0.000 0.000 8.160 -0.000 0.001 -0.002 -0.002 -0.000 4.376 -0.001 -0.000 8.165 -0.001 0.007 0.010 0.000 -0.001 4.377 0.001 -0.001 8.168 -0.004 -0.006 8.160 -0.000 0.001 15.236 -0.000 0.001 -0.003 -0.004 -0.000 8.165 -0.001 -0.000 15.246 -0.002 0.013 0.018 0.001 -0.001 8.168 0.001 -0.002 15.252 total augmentation occupancy for first ion, spin component: 1 12.608 -6.776 1.473 0.253 -0.904 -0.655 -0.108 0.392 -6.776 3.849 -0.992 -0.157 0.562 0.426 0.066 -0.240 1.473 -0.992 5.742 -0.124 0.505 -1.860 0.054 -0.221 0.253 -0.157 -0.124 5.789 -0.013 0.054 -1.957 0.009 -0.904 0.562 0.505 -0.013 5.985 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.3404042 -17.1438288 -9.3963903 -2.8797538 0.8595290 0.0735643 in kB -10.1584519 -27.4674538 -15.0546835 -4.6138763 1.3771179 0.1178630 external PRESSURE = -17.5601964 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 ----------------------------------------------------------------------------------------------- 0.138E+02 -.253E+02 -.100E+02 -.169E+02 0.270E+02 0.108E+02 0.290E+01 -.156E+01 -.788E+00 -.139E-02 0.383E-02 0.244E-03 0.670E+01 -.886E+01 -.213E+02 -.148E+02 0.582E+01 0.235E+02 0.826E+01 0.376E+01 -.250E+01 0.180E-02 -.491E-02 -.147E-02 0.643E+02 -.852E+00 -.557E+02 -.770E+02 -.398E+01 0.623E+02 0.126E+02 0.475E+01 -.654E+01 0.668E-03 -.362E-02 -.117E-02 0.261E+02 -.228E+03 0.337E+03 -.237E+02 0.256E+03 -.376E+03 -.235E+01 -.290E+02 0.398E+02 -.342E-03 0.430E-02 -.150E-02 -.153E+03 -.222E+03 -.306E+03 0.176E+03 0.251E+03 0.339E+03 -.226E+02 -.296E+02 -.326E+02 0.585E-03 0.454E-02 0.140E-02 0.389E+03 -.978E+02 -.112E+03 -.438E+03 0.958E+02 0.125E+03 0.483E+02 0.182E+01 -.129E+02 -.342E-02 0.235E-02 0.535E-03 0.378E+03 0.227E+02 -.227E+03 -.421E+03 -.113E+02 0.251E+03 0.423E+02 -.107E+02 -.242E+02 -.329E-02 -.388E-02 0.783E-03 -.451E+02 0.289E+03 -.316E+03 0.590E+02 -.328E+03 0.344E+03 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.620 0.936 0.497 2.053 2 0.614 0.924 0.500 2.038 3 0.991 2.013 0.018 3.022 4 1.475 3.747 0.006 5.228 5 1.475 3.747 0.006 5.228 6 1.475 3.754 0.006 5.235 7 1.474 3.765 0.006 5.245 8 1.476 3.750 0.006 5.232 9 1.493 3.636 0.009 5.139 10 1.475 3.754 0.006 5.235 11 1.511 3.548 0.010 5.069 12 1.513 3.526 0.009 5.048 -------------------------------------------------- tot 15.59 37.10 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): 193.441 User time (sec): 192.361 System time (sec): 1.080 Elapsed time (sec): 193.960 Maximum memory used (kb): 914088. Average memory used (kb): N/A Minor page faults: 179816 Major page faults: 0 Voluntary context switches: 4670