vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:34:13 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 0.768 0.544- 4 1.57 6 1.58 5 1.58 3 1.82 2 0.303 0.365 0.504- 8 1.57 10 1.58 11 1.59 7 1.60 3 0.404 0.615 0.553- 9 1.36 1 1.82 4 0.318 0.831 0.400- 1 1.57 5 0.373 0.857 0.655- 1 1.58 6 0.154 0.742 0.578- 1 1.58 7 0.207 0.472 0.573- 2 1.60 8 0.360 0.274 0.619- 2 1.57 9 0.525 0.648 0.501- 3 1.36 10 0.208 0.290 0.402- 2 1.58 11 0.422 0.414 0.410- 2 1.59 12 0.644 0.294 0.508- 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) 0.305206170 0.768393370 0.543559260 0.303494160 0.364826800 0.503871160 0.403889620 0.615375610 0.553272660 0.318435120 0.831161210 0.399715430 0.373425440 0.856948010 0.655019860 0.153665850 0.742404470 0.578015850 0.206785780 0.472052730 0.573329550 0.360287890 0.274487900 0.619286990 0.524916900 0.647696020 0.500755960 0.208185250 0.290427190 0.401726080 0.422083110 0.414492890 0.410265260 0.644028420 0.294485630 0.508452660 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) 0.30520617 0.76839337 0.54355926 0.30349416 0.36482680 0.50387116 0.40388962 0.61537561 0.55327266 0.31843512 0.83116121 0.39971543 0.37342544 0.85694801 0.65501986 0.15366585 0.74240447 0.57801585 0.20678578 0.47205273 0.57332955 0.36028789 0.27448790 0.61928699 0.52491690 0.64769602 0.50075596 0.20818525 0.29042719 0.40172608 0.42208311 0.41449289 0.41026526 0.64402842 0.29448563 0.50845266 position of ions in cartesian coordinates (Angst): 3.05206170 7.68393370 5.43559260 3.03494160 3.64826800 5.03871160 4.03889620 6.15375610 5.53272660 3.18435120 8.31161210 3.99715430 3.73425440 8.56948010 6.55019860 1.53665850 7.42404470 5.78015850 2.06785780 4.72052730 5.73329550 3.60287890 2.74487900 6.19286990 5.24916900 6.47696020 5.00755960 2.08185250 2.90427190 4.01726080 4.22083110 4.14492890 4.10265260 6.44028420 2.94485630 5.08452660 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2270 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) : 0.7870055E+03 (-0.2595400E+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 = 1468.59767805 -Hartree energ DENC = -6968.38481883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65727925 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00285882 eigenvalues EBANDS = -460.68136110 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 787.00550484 eV energy without entropy = 787.00264603 energy(sigma->0) = 787.00455190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6877739E+03 (-0.6720921E+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 = 1468.59767805 -Hartree energ DENC = -6968.38481883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65727925 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01500453 eigenvalues EBANDS = -1148.43735567 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.23164693 eV energy without entropy = 99.24665146 energy(sigma->0) = 99.23664844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1612329E+03 (-0.1606015E+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 = 1468.59767805 -Hartree energ DENC = -6968.38481883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65727925 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00307693 eigenvalues EBANDS = -1309.68831396 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.00122990 eV energy without entropy = -62.00430683 energy(sigma->0) = -62.00225554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4370870E+01 (-0.4357385E+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 = 1468.59767805 -Hartree energ DENC = -6968.38481883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65727925 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165494 eigenvalues EBANDS = -1314.06776179 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.37209972 eV energy without entropy = -66.38375466 energy(sigma->0) = -66.37598470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) :-0.8948418E-01 (-0.8933207E-01) number of electron 76.0000081 magnetization augmentation part 12.0794530 magnetization Broyden mixing: rms(total) = 0.20807E+01 rms(broyden)= 0.20767E+01 rms(prec ) = 0.25606E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -6968.38481883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65727925 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159624 eigenvalues EBANDS = -1314.15718727 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.46158390 eV energy without entropy = -66.47318014 energy(sigma->0) = -66.46544931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.1886194E+01 (-0.9432207E+01) number of electron 76.0000104 magnetization augmentation part 10.9996354 magnetization Broyden mixing: rms(total) = 0.20022E+01 rms(broyden)= 0.19988E+01 rms(prec ) = 0.26696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5277 0.5277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7067.43439232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62772411 PAW double counting = 6561.42247087 -6576.37028347 entropy T*S EENTRO = -0.14670541 eigenvalues EBANDS = -1217.00438541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.57538979 eV energy without entropy = -64.42868437 energy(sigma->0) = -64.52648798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 838 total energy-change (2. order) : 0.3327694E+01 (-0.3703764E+01) number of electron 76.0000074 magnetization augmentation part 11.3019376 magnetization Broyden mixing: rms(total) = 0.10683E+01 rms(broyden)= 0.10642E+01 rms(prec ) = 0.14538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8504 1.3609 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7067.70468431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31800352 PAW double counting = 7063.40858526 -7077.36779637 entropy T*S EENTRO = 0.01159702 eigenvalues EBANDS = -1214.24358250 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.24769554 eV energy without entropy = -61.25929256 energy(sigma->0) = -61.25156121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1805485E+01 (-0.1389202E+00) number of electron 76.0000091 magnetization augmentation part 11.1378421 magnetization Broyden mixing: rms(total) = 0.37856E+00 rms(broyden)= 0.37725E+00 rms(prec ) = 0.42264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 1.8433 1.0280 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7077.24241813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16712072 PAW double counting = 8167.75731295 -8180.96575475 entropy T*S EENTRO = -0.11228622 eigenvalues EBANDS = -1204.37636665 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44221023 eV energy without entropy = -59.32992401 energy(sigma->0) = -59.40478149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.8097841E-01 (-0.4398254E-01) number of electron 76.0000070 magnetization augmentation part 11.2344023 magnetization Broyden mixing: rms(total) = 0.60801E+00 rms(broyden)= 0.60609E+00 rms(prec ) = 0.94774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 2.0857 1.0169 0.3058 0.5755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7079.61428585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38273814 PAW double counting = 8954.27827664 -8966.67861419 entropy T*S EENTRO = 0.03884806 eigenvalues EBANDS = -1203.26033328 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52318864 eV energy without entropy = -59.56203670 energy(sigma->0) = -59.53613800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.6794735E+00 (-0.1196834E+01) number of electron 76.0000099 magnetization augmentation part 11.0239193 magnetization Broyden mixing: rms(total) = 0.12480E+01 rms(broyden)= 0.12441E+01 rms(prec ) = 0.19058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 2.0152 1.0590 0.5112 0.3644 0.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7080.56584495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57019682 PAW double counting = 9134.72763757 -9146.97723166 entropy T*S EENTRO = -0.14724558 eigenvalues EBANDS = -1203.14035623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.20266218 eV energy without entropy = -60.05541661 energy(sigma->0) = -60.15358032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 974 total energy-change (2. order) : 0.6217998E+00 (-0.4243185E+00) number of electron 76.0000075 magnetization augmentation part 11.2442105 magnetization Broyden mixing: rms(total) = 0.68354E+00 rms(broyden)= 0.67715E+00 rms(prec ) = 0.10594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9710 2.3964 1.2443 1.0708 0.5453 0.3577 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7081.54372123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53790472 PAW double counting = 9082.46006242 -9094.73513996 entropy T*S EENTRO = 0.06610107 eigenvalues EBANDS = -1201.69625129 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.58086242 eV energy without entropy = -59.64696350 energy(sigma->0) = -59.60289612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.1350279E+00 (-0.2749986E-01) number of electron 76.0000094 magnetization augmentation part 11.1064403 magnetization Broyden mixing: rms(total) = 0.43312E+00 rms(broyden)= 0.43022E+00 rms(prec ) = 0.65454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8590 2.3825 1.3223 1.0440 0.4589 0.4018 0.2474 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7083.42957126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67416340 PAW double counting = 9189.55373228 -9201.74048376 entropy T*S EENTRO = -0.14648603 eigenvalues EBANDS = -1199.68737100 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44583454 eV energy without entropy = -59.29934851 energy(sigma->0) = -59.39700586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) : 0.1038966E-01 (-0.1014267E-01) number of electron 76.0000083 magnetization augmentation part 11.1812540 magnetization Broyden mixing: rms(total) = 0.21855E+00 rms(broyden)= 0.21643E+00 rms(prec ) = 0.34499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8764 2.4328 1.6019 1.0000 0.5260 0.5260 0.4057 0.3269 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7083.44058534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65908401 PAW double counting = 9176.17920542 -9188.36140477 entropy T*S EENTRO = -0.06565932 eigenvalues EBANDS = -1199.73626673 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43544488 eV energy without entropy = -59.36978557 energy(sigma->0) = -59.41355844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) :-0.9322046E-02 (-0.1372807E-02) number of electron 76.0000087 magnetization augmentation part 11.1487878 magnetization Broyden mixing: rms(total) = 0.77216E-01 rms(broyden)= 0.76320E-01 rms(prec ) = 0.11447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 2.5343 2.0700 1.0245 0.7789 0.7789 0.6517 0.3896 0.2850 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7083.30771891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65008387 PAW double counting = 9161.29212107 -9173.45213056 entropy T*S EENTRO = -0.11429208 eigenvalues EBANDS = -1199.84301217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44476693 eV energy without entropy = -59.33047485 energy(sigma->0) = -59.40666957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 946 total energy-change (2. order) :-0.2755287E-01 (-0.3095761E-02) number of electron 76.0000079 magnetization augmentation part 11.2046355 magnetization Broyden mixing: rms(total) = 0.38505E+00 rms(broyden)= 0.38429E+00 rms(prec ) = 0.60147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 2.5553 2.0863 1.0741 0.8618 0.8618 0.5703 0.5235 0.4029 0.2872 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7083.26934820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63278523 PAW double counting = 9132.95447527 -9145.10583217 entropy T*S EENTRO = -0.03034034 eigenvalues EBANDS = -1199.98424142 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47231980 eV energy without entropy = -59.44197945 energy(sigma->0) = -59.46220635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.3033072E-01 (-0.1620314E-02) number of electron 76.0000086 magnetization augmentation part 11.1611440 magnetization Broyden mixing: rms(total) = 0.32731E-01 rms(broyden)= 0.28576E-01 rms(prec ) = 0.46020E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9877 2.7407 2.3349 1.4628 0.8948 0.8948 0.6590 0.6590 0.3747 0.3747 0.2836 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7083.19752322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64625133 PAW double counting = 9130.70173710 -9142.85316408 entropy T*S EENTRO = -0.10071818 eigenvalues EBANDS = -1199.96875387 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44198908 eV energy without entropy = -59.34127090 energy(sigma->0) = -59.40841635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.1366932E-01 (-0.1973700E-03) number of electron 76.0000083 magnetization augmentation part 11.1699714 magnetization Broyden mixing: rms(total) = 0.10146E+00 rms(broyden)= 0.10140E+00 rms(prec ) = 0.15771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 3.0141 2.1578 1.9724 0.9400 0.9400 0.6487 0.6487 0.6004 0.1857 0.2851 0.3802 0.3693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7083.08580800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63302592 PAW double counting = 9129.22919918 -9141.37996912 entropy T*S EENTRO = -0.08907765 eigenvalues EBANDS = -1200.09321057 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45565840 eV energy without entropy = -59.36658075 energy(sigma->0) = -59.42596585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1355280E-02 (-0.3915478E-04) number of electron 76.0000084 magnetization augmentation part 11.1714608 magnetization Broyden mixing: rms(total) = 0.11549E+00 rms(broyden)= 0.11547E+00 rms(prec ) = 0.17964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 3.6425 2.4290 2.0778 1.0101 1.0101 1.0100 0.6738 0.6738 0.5972 0.1857 0.2849 0.3894 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7083.04396277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63129736 PAW double counting = 9135.47001065 -9147.62042256 entropy T*S EENTRO = -0.08665626 eigenvalues EBANDS = -1200.13746193 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45701368 eV energy without entropy = -59.37035741 energy(sigma->0) = -59.42812826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) :-0.2068513E-02 (-0.9025059E-03) number of electron 76.0000088 magnetization augmentation part 11.1427255 magnetization Broyden mixing: rms(total) = 0.12616E+00 rms(broyden)= 0.12541E+00 rms(prec ) = 0.19616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1376 4.2248 2.5418 2.2170 1.0451 1.0451 0.9484 0.9484 0.6493 0.6493 0.1857 0.2850 0.4377 0.3995 0.3487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.89727967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62862320 PAW double counting = 9139.33141143 -9151.48434541 entropy T*S EENTRO = -0.12200332 eigenvalues EBANDS = -1200.24567026 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45908219 eV energy without entropy = -59.33707887 energy(sigma->0) = -59.41841442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.1189764E-03 (-0.2688117E-03) number of electron 76.0000085 magnetization augmentation part 11.1574847 magnetization Broyden mixing: rms(total) = 0.69562E-02 rms(broyden)= 0.53416E-02 rms(prec ) = 0.66298E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 4.7144 2.6333 2.2233 1.4311 0.9946 0.9172 0.9172 0.6671 0.6671 0.1857 0.5258 0.2850 0.4045 0.4045 0.3476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.90482771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62463516 PAW double counting = 9142.40792923 -9154.56203897 entropy T*S EENTRO = -0.10531777 eigenvalues EBANDS = -1200.24976295 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45920117 eV energy without entropy = -59.35388340 energy(sigma->0) = -59.42409524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.1388818E-02 (-0.1859046E-04) number of electron 76.0000085 magnetization augmentation part 11.1605855 magnetization Broyden mixing: rms(total) = 0.23942E-01 rms(broyden)= 0.23818E-01 rms(prec ) = 0.36886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 4.9763 2.7841 2.2342 1.8805 0.9850 0.9850 0.8396 0.8396 0.6256 0.6256 0.5074 0.1857 0.2850 0.3903 0.3639 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.90978006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62321850 PAW double counting = 9141.75439867 -9153.90922108 entropy T*S EENTRO = -0.10155366 eigenvalues EBANDS = -1200.24783418 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46058999 eV energy without entropy = -59.35903632 energy(sigma->0) = -59.42673876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 670 total energy-change (2. order) :-0.2716246E-03 (-0.4318384E-04) number of electron 76.0000086 magnetization augmentation part 11.1545459 magnetization Broyden mixing: rms(total) = 0.27001E-01 rms(broyden)= 0.26886E-01 rms(prec ) = 0.41996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 6.1143 2.9104 2.2613 2.0908 1.1931 1.1095 1.1095 0.8327 0.8327 0.6078 0.6078 0.1857 0.4817 0.2850 0.3946 0.3536 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.90441721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62379862 PAW double counting = 9141.87751514 -9154.03271825 entropy T*S EENTRO = -0.10896519 eigenvalues EBANDS = -1200.24625655 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46086161 eV energy without entropy = -59.35189642 energy(sigma->0) = -59.42453988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 675 total energy-change (2. order) :-0.1322984E-03 (-0.1303116E-04) number of electron 76.0000086 magnetization augmentation part 11.1575296 magnetization Broyden mixing: rms(total) = 0.29816E-02 rms(broyden)= 0.27942E-02 rms(prec ) = 0.38274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 6.2768 2.9944 2.3790 2.2116 1.3839 1.0298 1.0298 0.8317 0.8317 0.6087 0.6087 0.6056 0.1857 0.4704 0.2850 0.3960 0.3504 0.3425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.91297077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62328189 PAW double counting = 9142.31172400 -9154.46698679 entropy T*S EENTRO = -0.10533246 eigenvalues EBANDS = -1200.24089162 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46099391 eV energy without entropy = -59.35566145 energy(sigma->0) = -59.42588309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2143858E-03 (-0.1935214E-05) number of electron 76.0000086 magnetization augmentation part 11.1582883 magnetization Broyden mixing: rms(total) = 0.46518E-02 rms(broyden)= 0.46017E-02 rms(prec ) = 0.71733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 6.5675 3.3530 2.5800 2.2599 1.3975 1.0815 1.0185 1.0185 0.8678 0.8678 0.6095 0.6095 0.1857 0.2850 0.4643 0.3939 0.4210 0.3496 0.3420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.92264100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62342294 PAW double counting = 9141.72948325 -9153.88495392 entropy T*S EENTRO = -0.10437812 eigenvalues EBANDS = -1200.23232328 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46120829 eV energy without entropy = -59.35683018 energy(sigma->0) = -59.42641559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.7173225E-04 (-0.5329111E-06) number of electron 76.0000085 magnetization augmentation part 11.1585628 magnetization Broyden mixing: rms(total) = 0.68371E-02 rms(broyden)= 0.68319E-02 rms(prec ) = 0.10683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 7.1884 3.7495 2.6031 2.3064 1.9030 1.1629 1.0000 1.0000 0.8509 0.8509 0.7829 0.5933 0.5933 0.1857 0.4829 0.2850 0.3948 0.3399 0.3539 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.92359186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62334500 PAW double counting = 9141.43044134 -9153.58577044 entropy T*S EENTRO = -0.10404086 eigenvalues EBANDS = -1200.23184505 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46128003 eV energy without entropy = -59.35723917 energy(sigma->0) = -59.42659974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.1925898E-04 (-0.7377313E-06) number of electron 76.0000086 magnetization augmentation part 11.1578893 magnetization Broyden mixing: rms(total) = 0.12206E-02 rms(broyden)= 0.11806E-02 rms(prec ) = 0.18663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 7.3714 3.7320 2.6508 2.0767 2.0040 1.3094 1.0217 1.0217 0.8804 0.8804 0.7386 0.7386 0.5922 0.5922 0.1857 0.4779 0.2850 0.3952 0.3410 0.3488 0.3597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.92119578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62333327 PAW double counting = 9141.42618043 -9153.58129195 entropy T*S EENTRO = -0.10487906 eigenvalues EBANDS = -1200.23362803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46129929 eV energy without entropy = -59.35642022 energy(sigma->0) = -59.42633960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.2567506E-04 (-0.1483545E-06) number of electron 76.0000086 magnetization augmentation part 11.1577076 magnetization Broyden mixing: rms(total) = 0.45715E-03 rms(broyden)= 0.43309E-03 rms(prec ) = 0.58856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 7.5418 4.0045 2.8496 2.2550 2.2550 1.5604 1.1024 1.1024 0.9985 0.9985 0.7994 0.7994 0.7653 0.5932 0.5932 0.1857 0.4795 0.2850 0.3952 0.3401 0.3494 0.3558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.92191440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62334595 PAW double counting = 9141.43876620 -9153.59377796 entropy T*S EENTRO = -0.10510265 eigenvalues EBANDS = -1200.23282393 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46132496 eV energy without entropy = -59.35622231 energy(sigma->0) = -59.42629074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.1164155E-04 (-0.7422384E-07) number of electron 76.0000086 magnetization augmentation part 11.1577231 magnetization Broyden mixing: rms(total) = 0.28184E-03 rms(broyden)= 0.27072E-03 rms(prec ) = 0.39518E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 7.6645 4.4678 2.8939 2.5725 2.0396 1.8440 1.0266 1.0266 1.0774 1.0774 0.9998 0.8243 0.8243 0.6759 0.5962 0.5962 0.1857 0.4795 0.2850 0.3952 0.3401 0.3492 0.3556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = -7082.92183866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62324657 PAW double counting = 9141.43109093 -9153.58598364 entropy T*S EENTRO = -0.10509059 eigenvalues EBANDS = -1200.23294305 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46133660 eV energy without entropy = -59.35624602 energy(sigma->0) = -59.42630641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 507 total energy-change (2. order) :-0.3993219E-05 (-0.2362843E-07) number of electron 76.0000086 magnetization augmentation part 11.1577231 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1468.59767805 -Hartree energ DENC = 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-407.24392 -407.78420 -408.08642 0.21288 -0.04114 -0.35328 Local -3953.95264 -7885.83606 19.90144 53.35500 -286.77330 284.09315 n-local -301.56520 -309.61125 -300.50604 0.33809 1.35814 0.10095 augment 148.58967 154.36632 149.94404 -1.49996 -0.15320 1.29505 Kinetic 1597.62666 1649.85902 1613.01617 -11.14924 -2.36884 11.60419 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4434663 -8.3464867 -10.7421123 1.3578554 0.1952741 0.2559933 in kB -16.7322850 -13.3725518 -17.2107688 2.1755251 0.3128637 0.4101467 external PRESSURE = -15.7718685 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 ----------------------------------------------------------------------------------------------- 0.243E+02 -.331E+02 -.121E+02 -.232E+02 0.327E+02 0.120E+02 -.120E+01 0.565E+00 0.573E-01 0.668E-03 -.792E-03 0.218E-04 0.354E+02 0.545E+02 0.221E+01 -.363E+02 -.570E+02 -.316E+01 0.745E+00 0.243E+01 0.732E+00 -.127E-03 0.655E-03 -.754E-04 0.290E+02 0.352E+02 -.144E+03 -.449E+02 -.621E+02 0.161E+03 0.162E+02 0.269E+02 -.167E+02 0.812E-04 0.759E-03 -.242E-03 0.200E+02 -.186E+03 0.353E+03 -.158E+02 0.206E+03 -.400E+03 -.412E+01 -.206E+02 0.469E+02 0.528E-03 -.899E-03 0.169E-03 -.117E+03 -.218E+03 -.302E+03 0.139E+03 0.246E+03 0.338E+03 -.221E+02 -.284E+02 -.361E+02 0.354E-03 -.131E-02 -.230E-03 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-.716E+01 -.809E+01 0.545E+01 -.119E-02 0.233E-02 -.344E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05206 7.68393 5.43559 -0.048706 0.098700 0.048086 3.03494 3.64827 5.03871 -0.200288 -0.097576 -0.224381 4.03890 6.15376 5.53273 0.221938 0.021128 0.325835 3.18435 8.31161 3.99715 0.037565 0.111337 -0.141423 3.73425 8.56948 6.55020 -0.015197 0.260743 0.081059 1.53666 7.42404 5.78016 0.092193 -0.031095 0.022833 2.06786 4.72053 5.73330 0.074831 -0.119417 -0.242207 3.60288 2.74488 6.19287 -0.024320 -0.215594 0.054967 5.24917 6.47696 5.00756 0.132761 0.202775 -0.069265 2.08185 2.90427 4.01726 -0.092547 -0.390194 0.109091 4.22083 4.14493 4.10265 -0.221801 0.188424 0.016201 6.44028 2.94486 5.08453 0.043573 -0.029232 0.019205 ----------------------------------------------------------------------------------- total drift: 0.017230 -0.036894 0.003164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4613405952 eV energy without entropy= -59.3562984586 energy(sigma->0) = -59.42632655 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.952 0.497 2.087 2 0.611 0.947 0.548 2.107 3 1.086 1.820 0.028 2.934 4 1.477 3.745 0.006 5.228 5 1.477 3.742 0.006 5.226 6 1.477 3.744 0.006 5.227 7 1.476 3.748 0.006 5.229 8 1.476 3.750 0.006 5.232 9 1.497 3.627 0.015 5.139 10 1.474 3.753 0.006 5.233 11 1.478 3.741 0.006 5.225 12 1.495 3.551 0.000 5.046 -------------------------------------------------- tot 15.66 37.12 1.13 53.91 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 197.283 User time (sec): 196.156 System time (sec): 1.128 Elapsed time (sec): 197.467 Maximum memory used (kb): 920080. Average memory used (kb): N/A Minor page faults: 172910 Major page faults: 0 Voluntary context switches: 4200