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 02:48:45 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 0.305 0.769 0.541- 6 1.58 4 1.58 5 1.58 3 1.84 2 0.306 0.365 0.505- 8 1.57 10 1.58 7 1.60 11 1.60 3 0.402 0.613 0.549- 9 1.36 1 1.84 4 0.315 0.837 0.399- 1 1.58 5 0.377 0.853 0.655- 1 1.58 6 0.154 0.744 0.577- 1 1.58 7 0.206 0.465 0.579- 2 1.60 8 0.364 0.272 0.617- 2 1.57 9 0.523 0.647 0.497- 3 1.36 10 0.211 0.296 0.400- 2 1.58 11 0.428 0.415 0.415- 2 1.60 12 0.633 0.295 0.514- 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) 0.305223440 0.769271230 0.541243850 0.306101870 0.365262060 0.505235830 0.401926870 0.613357790 0.548557670 0.315117960 0.836538420 0.398829670 0.376801730 0.852888580 0.654914510 0.153541950 0.744047190 0.576623700 0.206225930 0.465333760 0.579231970 0.363826380 0.271888300 0.617412470 0.523483000 0.647328820 0.496976640 0.211452790 0.296024260 0.399719120 0.427838110 0.415371640 0.414821370 0.632863710 0.295439740 0.513703930 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) 0.30522344 0.76927123 0.54124385 0.30610187 0.36526206 0.50523583 0.40192687 0.61335779 0.54855767 0.31511796 0.83653842 0.39882967 0.37680173 0.85288858 0.65491451 0.15354195 0.74404719 0.57662370 0.20622593 0.46533376 0.57923197 0.36382638 0.27188830 0.61741247 0.52348300 0.64732882 0.49697664 0.21145279 0.29602426 0.39971912 0.42783811 0.41537164 0.41482137 0.63286371 0.29543974 0.51370393 position of ions in cartesian coordinates (Angst): 3.05223440 7.69271230 5.41243850 3.06101870 3.65262060 5.05235830 4.01926870 6.13357790 5.48557670 3.15117960 8.36538420 3.98829670 3.76801730 8.52888580 6.54914510 1.53541950 7.44047190 5.76623700 2.06225930 4.65333760 5.79231970 3.63826380 2.71888300 6.17412470 5.23483000 6.47328820 4.96976640 2.11452790 2.96024260 3.99719120 4.27838110 4.15371640 4.14821370 6.32863710 2.95439740 5.13703930 -------------------------------------------------------------------------------------------------------- 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 2277 Maximum index for augmentation-charges 4063 (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) : 0.7876699E+03 (-0.2594594E+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 = 1501.67675403 -Hartree energ DENC = -7001.90781511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66212210 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01769621 eigenvalues EBANDS = -459.59276263 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 787.66986326 eV energy without entropy = 787.65216705 energy(sigma->0) = 787.66396452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6887038E+03 (-0.6733711E+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 = 1501.67675403 -Hartree energ DENC = -7001.90781511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66212210 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01330004 eigenvalues EBANDS = -1148.26553846 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 98.96609118 eV energy without entropy = 98.97939122 energy(sigma->0) = 98.97052452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1609219E+03 (-0.1603747E+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 = 1501.67675403 -Hartree energ DENC = -7001.90781511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66212210 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00262239 eigenvalues EBANDS = -1309.20335889 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.95580682 eV energy without entropy = -61.95842922 energy(sigma->0) = -61.95668096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4342294E+01 (-0.4327878E+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 = 1501.67675403 -Hartree energ DENC = -7001.90781511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66212210 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165778 eigenvalues EBANDS = -1313.55468833 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.29810088 eV energy without entropy = -66.30975866 energy(sigma->0) = -66.30198680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.8849731E-01 (-0.8837460E-01) number of electron 75.9999525 magnetization augmentation part 12.0819581 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20754E+01 rms(prec ) = 0.25630E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7001.90781511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66212210 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159624 eigenvalues EBANDS = -1313.64312411 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.38659819 eV energy without entropy = -66.39819443 energy(sigma->0) = -66.39046360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) : 0.1893573E+01 (-0.9488152E+01) number of electron 75.9999595 magnetization augmentation part 10.9956497 magnetization Broyden mixing: rms(total) = 0.20092E+01 rms(broyden)= 0.20056E+01 rms(prec ) = 0.26731E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5252 0.5252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7101.82347705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63784651 PAW double counting = 6556.02521130 -6570.98580405 entropy T*S EENTRO = -0.14140977 eigenvalues EBANDS = -1215.61465024 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.49302548 eV energy without entropy = -64.35161571 energy(sigma->0) = -64.44588889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3394612E+01 (-0.3873866E+01) number of electron 75.9999550 magnetization augmentation part 11.3001400 magnetization Broyden mixing: rms(total) = 0.10683E+01 rms(broyden)= 0.10639E+01 rms(prec ) = 0.14520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8489 1.3573 0.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7101.71833676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33662591 PAW double counting = 7056.87758526 -7070.83972634 entropy T*S EENTRO = 0.01159685 eigenvalues EBANDS = -1213.17541643 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.09841369 eV energy without entropy = -61.11001055 energy(sigma->0) = -61.10227931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) : 0.1745288E+01 (-0.1671133E+00) number of electron 75.9999573 magnetization augmentation part 11.1063968 magnetization Broyden mixing: rms(total) = 0.53501E+00 rms(broyden)= 0.53304E+00 rms(prec ) = 0.68317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0027 1.6844 1.0168 0.3069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7111.39477476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16966814 PAW double counting = 8157.51211930 -8170.71663800 entropy T*S EENTRO = -0.12902316 eigenvalues EBANDS = -1203.20373541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35312607 eV energy without entropy = -59.22410291 energy(sigma->0) = -59.31011835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.6821799E+00 (-0.3932298E+00) number of electron 75.9999552 magnetization augmentation part 11.2547284 magnetization Broyden mixing: rms(total) = 0.72972E+00 rms(broyden)= 0.72783E+00 rms(prec ) = 0.11346E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0419 2.1550 0.9047 0.8160 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7113.93272341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29051763 PAW double counting = 8809.61262033 -8822.11339707 entropy T*S EENTRO = 0.01518285 eigenvalues EBANDS = -1202.31676410 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.03530596 eV energy without entropy = -60.05048880 energy(sigma->0) = -60.04036691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.3101298E+00 (-0.7447594E+00) number of electron 75.9999593 magnetization augmentation part 11.0144578 magnetization Broyden mixing: rms(total) = 0.13284E+01 rms(broyden)= 0.13224E+01 rms(prec ) = 0.19553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8311 2.0920 0.9909 0.6733 0.2957 0.1034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7116.32813782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59464512 PAW double counting = 9133.96849886 -9146.22230406 entropy T*S EENTRO = -0.09349989 eigenvalues EBANDS = -1200.05363617 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72517615 eV energy without entropy = -59.63167626 energy(sigma->0) = -59.69400952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.2789922E+00 (-0.7089724E+00) number of electron 75.9999554 magnetization augmentation part 11.2389371 magnetization Broyden mixing: rms(total) = 0.66256E+00 rms(broyden)= 0.65457E+00 rms(prec ) = 0.10261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8673 2.1740 1.0625 0.7239 0.7239 0.3248 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7116.32325331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58368388 PAW double counting = 9076.41269339 -9088.69053131 entropy T*S EENTRO = 0.05929992 eigenvalues EBANDS = -1199.89733431 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44618392 eV energy without entropy = -59.50548384 energy(sigma->0) = -59.46595056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.9427863E-01 (-0.5941106E-01) number of electron 75.9999577 magnetization augmentation part 11.0924173 magnetization Broyden mixing: rms(total) = 0.57118E+00 rms(broyden)= 0.56801E+00 rms(prec ) = 0.86085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 2.3966 1.3396 1.0410 0.5242 0.5242 0.3080 0.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7116.44847776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58208354 PAW double counting = 9123.21860119 -9135.43631096 entropy T*S EENTRO = -0.14431126 eigenvalues EBANDS = -1199.53274784 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35190529 eV energy without entropy = -59.20759402 energy(sigma->0) = -59.30380153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.4033490E-02 (-0.3408577E-01) number of electron 75.9999559 magnetization augmentation part 11.1995840 magnetization Broyden mixing: rms(total) = 0.39090E+00 rms(broyden)= 0.38820E+00 rms(prec ) = 0.61372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8737 2.3841 1.5893 1.0086 0.5615 0.5615 0.4083 0.3121 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.89949749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64469938 PAW double counting = 9156.66146625 -9168.82973992 entropy T*S EENTRO = -0.01582690 eigenvalues EBANDS = -1198.31823094 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34787180 eV energy without entropy = -59.33204489 energy(sigma->0) = -59.34259616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1368726E-01 (-0.7531026E-03) number of electron 75.9999559 magnetization augmentation part 11.2040642 magnetization Broyden mixing: rms(total) = 0.40495E+00 rms(broyden)= 0.40481E+00 rms(prec ) = 0.63749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 2.4080 1.9866 0.9390 0.8004 0.5400 0.5400 0.3090 0.5501 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.66815288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62699922 PAW double counting = 9131.32720665 -9143.47872015 entropy T*S EENTRO = -0.01465054 eigenvalues EBANDS = -1198.56349916 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36155905 eV energy without entropy = -59.34690851 energy(sigma->0) = -59.35667554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.9890849E-02 (-0.2010218E-01) number of electron 75.9999574 magnetization augmentation part 11.1066163 magnetization Broyden mixing: rms(total) = 0.43518E+00 rms(broyden)= 0.43251E+00 rms(prec ) = 0.65972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 2.4743 1.9938 1.0183 0.7672 0.7672 0.5328 0.5328 0.1642 0.3044 0.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.40342975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63765377 PAW double counting = 9112.58918095 -9124.72517803 entropy T*S EENTRO = -0.13787465 eigenvalues EBANDS = -1198.72127831 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35166821 eV energy without entropy = -59.21379356 energy(sigma->0) = -59.30570999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) : 0.1768027E-01 (-0.6555616E-02) number of electron 75.9999566 magnetization augmentation part 11.1566085 magnetization Broyden mixing: rms(total) = 0.32118E-01 rms(broyden)= 0.25486E-01 rms(prec ) = 0.37387E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 2.6078 2.1732 1.0979 0.9142 0.6344 0.6344 0.4779 0.4779 0.1640 0.3081 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.68802198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64351418 PAW double counting = 9112.99123129 -9125.12914348 entropy T*S EENTRO = -0.09208359 eigenvalues EBANDS = -1198.46874217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.33398793 eV energy without entropy = -59.24190434 energy(sigma->0) = -59.30329340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2153724E-01 (-0.1131966E-02) number of electron 75.9999563 magnetization augmentation part 11.1780034 magnetization Broyden mixing: rms(total) = 0.19339E+00 rms(broyden)= 0.19286E+00 rms(prec ) = 0.30093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 2.7782 2.1254 1.4302 0.9346 0.9346 0.5521 0.5521 0.4459 0.4459 0.1640 0.3123 0.3349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.63300285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62934359 PAW double counting = 9107.65406779 -9119.79036941 entropy T*S EENTRO = -0.06243553 eigenvalues EBANDS = -1198.56238659 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35552518 eV energy without entropy = -59.29308965 energy(sigma->0) = -59.33471333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) : 0.2531935E-02 (-0.9429552E-04) number of electron 75.9999564 magnetization augmentation part 11.1739943 magnetization Broyden mixing: rms(total) = 0.15975E+00 rms(broyden)= 0.15973E+00 rms(prec ) = 0.24884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 3.0081 2.1793 2.1793 1.0679 1.0679 0.7152 0.7152 0.4951 0.4951 0.1640 0.3952 0.3115 0.3275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.53915668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62787924 PAW double counting = 9109.53138899 -9121.66842345 entropy T*S EENTRO = -0.06857643 eigenvalues EBANDS = -1198.64536272 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35299324 eV energy without entropy = -59.28441681 energy(sigma->0) = -59.33013443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.4012696E-04 (-0.1436918E-02) number of electron 75.9999568 magnetization augmentation part 11.1469340 magnetization Broyden mixing: rms(total) = 0.68802E-01 rms(broyden)= 0.67520E-01 rms(prec ) = 0.10428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 3.4019 2.3962 2.3962 1.2226 1.0409 0.8236 0.6347 0.6347 0.4807 0.4807 0.1640 0.3939 0.3132 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.30502404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62139031 PAW double counting = 9110.31352753 -9122.45419633 entropy T*S EENTRO = -0.10433303 eigenvalues EBANDS = -1198.83357537 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35295311 eV energy without entropy = -59.24862008 energy(sigma->0) = -59.31817544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.4431286E-02 (-0.1123114E-03) number of electron 75.9999567 magnetization augmentation part 11.1527357 magnetization Broyden mixing: rms(total) = 0.20794E-01 rms(broyden)= 0.20779E-01 rms(prec ) = 0.30303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0923 4.1880 2.6191 2.1915 1.4393 1.0080 1.0080 0.6861 0.6861 0.4835 0.4835 0.1640 0.4304 0.3515 0.3338 0.3117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.26605395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61537538 PAW double counting = 9112.90049540 -9125.04216121 entropy T*S EENTRO = -0.09756580 eigenvalues EBANDS = -1198.87673203 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35738440 eV energy without entropy = -59.25981860 energy(sigma->0) = -59.32486247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.5116412E-03 (-0.9196227E-05) number of electron 75.9999567 magnetization augmentation part 11.1541546 magnetization Broyden mixing: rms(total) = 0.10102E-01 rms(broyden)= 0.10057E-01 rms(prec ) = 0.13316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 4.8302 2.7388 2.2613 1.2437 1.2437 1.0289 1.0289 0.7090 0.7090 0.4885 0.4885 0.1640 0.4054 0.3123 0.3234 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.24833692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61388523 PAW double counting = 9113.83480057 -9125.97694201 entropy T*S EENTRO = -0.09584091 eigenvalues EBANDS = -1198.89471982 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35789604 eV energy without entropy = -59.26205513 energy(sigma->0) = -59.32594907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 793 total energy-change (2. order) :-0.1095753E-02 (-0.9165640E-04) number of electron 75.9999568 magnetization augmentation part 11.1482493 magnetization Broyden mixing: rms(total) = 0.53991E-01 rms(broyden)= 0.53913E-01 rms(prec ) = 0.84047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2196 5.6146 2.9945 2.4089 1.7394 1.2283 1.0605 1.0605 0.7042 0.7042 0.6851 0.4875 0.4875 0.1640 0.4050 0.3120 0.3255 0.3522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.24741690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61441653 PAW double counting = 9115.68907833 -9127.83264918 entropy T*S EENTRO = -0.10237623 eigenvalues EBANDS = -1198.88930216 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35899179 eV energy without entropy = -59.25661557 energy(sigma->0) = -59.32486639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.2395341E-03 (-0.2238462E-03) number of electron 75.9999566 magnetization augmentation part 11.1584500 magnetization Broyden mixing: rms(total) = 0.33423E-01 rms(broyden)= 0.33088E-01 rms(prec ) = 0.50614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 6.0492 3.0567 2.4430 1.9855 1.1587 1.0862 1.0862 0.7440 0.7440 0.6235 0.6235 0.4883 0.4883 0.1640 0.4028 0.3120 0.3268 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.28759015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61438937 PAW double counting = 9116.36247464 -9128.50650552 entropy T*S EENTRO = -0.08982984 eigenvalues EBANDS = -1198.86094858 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35875226 eV energy without entropy = -59.26892242 energy(sigma->0) = -59.32880898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.3048042E-03 (-0.8198481E-05) number of electron 75.9999566 magnetization augmentation part 11.1574921 magnetization Broyden mixing: rms(total) = 0.23691E-01 rms(broyden)= 0.23685E-01 rms(prec ) = 0.36602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2219 6.2148 2.9951 2.3143 2.3143 1.0836 1.0696 1.0696 0.9274 0.9274 0.6833 0.6833 0.4869 0.4869 0.1640 0.4190 0.3120 0.3885 0.3259 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.27915979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61396722 PAW double counting = 9115.42200629 -9127.56572497 entropy T*S EENTRO = -0.09125160 eigenvalues EBANDS = -1198.86815204 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35905706 eV energy without entropy = -59.26780547 energy(sigma->0) = -59.32863987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.4081878E-04 (-0.1361051E-04) number of electron 75.9999567 magnetization augmentation part 11.1550012 magnetization Broyden mixing: rms(total) = 0.28548E-02 rms(broyden)= 0.25611E-02 rms(prec ) = 0.38567E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 6.8882 3.3375 2.4858 2.1947 1.3581 1.3581 1.0072 1.0072 0.9478 0.9478 0.6839 0.6839 0.4869 0.4869 0.1640 0.4062 0.3120 0.3260 0.3692 0.3492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.26972906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61392964 PAW double counting = 9115.02529751 -9127.16879358 entropy T*S EENTRO = -0.09443878 eigenvalues EBANDS = -1198.87453979 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35901625 eV energy without entropy = -59.26457747 energy(sigma->0) = -59.32753665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.2515364E-03 (-0.1198002E-05) number of electron 75.9999567 magnetization augmentation part 11.1548342 magnetization Broyden mixing: rms(total) = 0.11783E-02 rms(broyden)= 0.10745E-02 rms(prec ) = 0.14475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 7.1282 3.4275 2.7666 2.3236 1.9079 1.0706 1.0706 1.0784 0.9658 0.9658 0.6856 0.6856 0.6833 0.4869 0.4869 0.1640 0.4033 0.3120 0.3261 0.3485 0.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.26915436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61375301 PAW double counting = 9114.84713582 -9126.99029562 entropy T*S EENTRO = -0.09469601 eigenvalues EBANDS = -1198.87526845 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35926778 eV energy without entropy = -59.26457177 energy(sigma->0) = -59.32770245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4081944E-04 (-0.4282149E-06) number of electron 75.9999567 magnetization augmentation part 11.1544979 magnetization Broyden mixing: rms(total) = 0.21359E-02 rms(broyden)= 0.21233E-02 rms(prec ) = 0.32561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 7.4666 4.0856 2.6563 2.1618 2.1618 1.1561 1.1561 1.1112 1.1112 0.9474 0.9474 0.7906 0.6867 0.6867 0.4869 0.4869 0.1640 0.4035 0.3120 0.3260 0.3486 0.3602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.27003672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61381708 PAW double counting = 9114.73919699 -9126.88225234 entropy T*S EENTRO = -0.09509769 eigenvalues EBANDS = -1198.87419374 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35930860 eV energy without entropy = -59.26421091 energy(sigma->0) = -59.32760937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.1647025E-04 (-0.7938904E-06) number of electron 75.9999567 magnetization augmentation part 11.1550877 magnetization Broyden mixing: rms(total) = 0.29076E-02 rms(broyden)= 0.28967E-02 rms(prec ) = 0.45187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 7.6453 4.2346 2.8524 2.4724 2.0584 1.6790 1.0880 1.0880 1.0631 1.0631 0.9414 0.9414 0.6880 0.6880 0.7376 0.4869 0.4869 0.1640 0.4035 0.3120 0.3260 0.3600 0.3486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1501.67675403 -Hartree energ DENC = -7117.27299836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61381202 PAW double counting = 9114.80716289 -9126.95024325 entropy T*S EENTRO = -0.09436338 eigenvalues EBANDS = -1198.87195281 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35932507 eV energy without entropy = -59.26496169 energy(sigma->0) = -59.32787061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.4513991E-05 (-0.2539569E-06) number of electron 75.9999567 magnetization augmentation part 11.1550877 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 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471.35632 -60.62566 112.09037 -111.92161 E(xc) -407.20439 -407.74424 -408.06383 0.20901 -0.04155 -0.35312 Local -3964.21540 -7922.68310 -0.32268 93.93433 -229.11274 281.52561 n-local -301.18405 -309.86035 -300.50875 0.06878 1.05351 0.27850 augment 148.36157 154.46899 150.03237 -1.38074 0.03288 1.17189 Kinetic 1596.11863 1650.49972 1613.61626 -10.70204 -0.85675 10.61666 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.6908146 -8.2216943 -10.6013680 1.1549837 0.5651595 0.2586861 in kB -17.1285808 -13.1726123 -16.9852715 1.8504888 0.9054857 0.4144610 external PRESSURE = -15.7621549 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 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0.649E+01 -.191E+01 -.114E-12 0.426E-13 0.224E-12 -.547E+01 -.651E+01 0.195E+01 -.263E-02 0.428E-02 0.578E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05223 7.69271 5.41244 -0.043174 -0.019177 0.108967 3.06102 3.65262 5.05236 0.078540 -0.123327 -0.173743 4.01927 6.13358 5.48558 0.163699 0.400398 0.208311 3.15118 8.36538 3.98830 0.112528 0.039427 -0.005316 3.76802 8.52889 6.54915 -0.073186 0.209590 -0.043307 1.53542 7.44047 5.76624 0.152862 -0.058450 0.026062 2.06226 4.65334 5.79232 0.045751 0.189471 -0.124149 3.63826 2.71888 6.17412 -0.041515 -0.333691 0.140044 5.23483 6.47329 4.96977 0.055203 0.132516 0.006322 2.11453 2.96024 3.99719 -0.174917 -0.515585 -0.104206 4.27838 4.15372 4.14821 -0.379326 0.143247 -0.069379 6.32864 2.95440 5.13704 0.103535 -0.064420 0.030394 ----------------------------------------------------------------------------------- total drift: -0.007921 -0.013990 0.045015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.3593295858 eV energy without entropy= -59.2645581515 energy(sigma->0) = -59.32773911 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.637 0.943 0.489 2.069 2 0.612 0.951 0.552 2.115 3 1.087 1.812 0.027 2.927 4 1.477 3.743 0.006 5.226 5 1.478 3.740 0.006 5.224 6 1.477 3.743 0.006 5.226 7 1.475 3.750 0.006 5.231 8 1.476 3.752 0.006 5.234 9 1.497 3.626 0.015 5.138 10 1.474 3.756 0.006 5.236 11 1.480 3.736 0.006 5.222 12 1.495 3.552 0.000 5.047 -------------------------------------------------- tot 15.66 37.10 1.13 53.89 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): 201.623 User time (sec): 200.463 System time (sec): 1.160 Elapsed time (sec): 202.142 Maximum memory used (kb): 923388. Average memory used (kb): N/A Minor page faults: 209858 Major page faults: 0 Voluntary context switches: 4193