نسخه تحت ویندوز ELK 6.3.2

توضیحات

Elk کدی بسیار قدرتمند و فراتر از انتظار است. این کد توسط نانوکد برای ویندوز بازنویسی و بهینه شده است. از قابلیت های این کد:

• محاسبات فوق دقیق تمام الکترونی بر مبنای نظریه تابعی چگالی است
• مجموعه پایه LAPW و اربیتال های جایگذیده
• همه اتم های جدول تناوبی را در برمیگیرد
• محاسبات نسبیتی
• تقریب های گسترده GGA و meta-GGAT و LSDA
• مغناطیس سیستم های ساده و پیچیده به همرا اثرات برهمکنشی اسپین-مدار
• مطالعه فونون ها و نیروهای شبکه
• جفت شدگی الکترون-فونون
• تقریب GW
• و دهها قابلیت دیگر.
• تنها بخشی از توانمندی های این کد را در زیر مشاهده نمایید:
• General
  • High precision all-electron DFT code
  • LAPW basis with local-orbitals
  • APW radial derivative matching to arbitrary orders at muffin-tin surface (super-LAPW, etc.)
  • Arbitrary number of local-orbitals allowed (all core states can be made valence for example)
  • Every element in the periodic table available
  • Total energies resolved into components
  • LSDA and GGA functionals available
  • Variational meta-GGA (in the generalised Kohn-Sham sense) available with Libxc
  • Core states treated with the radial Dirac equation
  • Simple to use: just one input file required with all input parameters optional
  • Multiple tasks can be run consecutivelyStructure and symmetry
  • Determination of lattice and crystal symmetry groups from input lattice and atomic coordinates
  • Determination of atomic coordinates from space group data (with the Spacegroup utility)
  • XCrysDen and V_Sim file output
  • Automatic reduction from conventional to primitive unit cell
  • Automatic determination of muffin-tin radii
  • Full symmetrisation of density and magnetisation and their conjugate fields
  • Automatic determination and reduction of the k-point setMagnetism
  • Spin polarised calculations performed in the most general way: only (n(r); m(r)) and (v_s(r); B_s(r)) are referred to in the code
  • Spin symmetry broken by infinitesimal external fields
  • Spin-orbit coupling (SOC) included in second-variational scheme
  • Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields
  • Fixed spin-moment calculations (with SOC and NCM)
  • Fixed tensor moment calculations (experimental)
  • Spin-spirals for any q-vector
  • Spin polarised cores
  • Automatic determination of the magnetic anisotropy energy (MAE) (experimental)Plotting
  • Band structure plotting with angular momentum character
  • Total and partial density of states with irreducible representation projection
  • Charge density plotting (1/2/3D)
  • Plotting of exchange-correlation and Coulomb potentials (1/2/3D)
  • Electron localisation function (ELF) plotting (1/2/3D)
  • Fermi surface plotting (3D)
  • Magnetisation plots (2/3D)
  • Plotting of exchange-correlation magnetic field, B_xc (۲/۳D)
  • Plotting of ∇⋅B_xc (۱/۲/۳D)
  • Wavefunction plotting (1/2/3D)
  • Electric field (E=-∇V) plotting (1/2/3D)
  • Simple scanning tunnelling microscopy (STM) imaging based on the local density of states (LDOS) (experimental)
  • Current density plots (2/3D)Forces and phonons
  • Forces – including incomplete basis set (IBS) and core corrections
  • Forces work with spin-orbit coupling, non-collinear magnetism and LDA+U
  • Structural optimisation of both atomic positions and lattice vectors
  • Iso-volumetric optimisation of unit cell
  • Phonons for arbitrary q-vectors computed with density functional perturbation theory (DFPT)
  • Phonons computed with the supercell method
  • Phonon dispersion and density of states
  • Thermodynamic quantities calculated from the phonon DOS: free energy, entropy, heat capacity
  • Phonon calculations can be distributed across networked computers
  • Electron-phonon coupling matrices
  • Phonon linewidths
  • Eliashberg function, α^۲F(ω)
  • Electron-phonon coupling constant, λ
  • McMillan-Allen-Dynes critical temperature, T_cAdvanced
  • LDA+U: fully localised limit (FLL), around mean field (AFM) and interpolation between the two; works with SOC, NCM and spin-spirals
  • Bethe-Salpeter equation (BSE), including beyond the Tamm-Dankoff approximation; works with SOC and NCM
  • Time-dependent density functional theory (TDDFT) for linear optical response calculations
  • Time evolution of the electronic state on femtosecond time-scales with TDDFT
  • GW approximation spectral functions; works with SOC and NCM (experimental)
  • GW spectral function band-structures (experimental)Miscellaneous
  • Mössbauer hyperfine parameters: isomer shift, EFG and hyperfine contact fields (experimental)
  • First-order optical response
  • Kerr angle and Magneto-Optic Kerr Effect (MOKE) output (experimental)
  • Generalised DFT correction of L. Fritsche and Y. M. Gu, Phys. Rev. B ۴۸, ۴۲۵۰ (۱۹۹۳) (experimental)
  • Energy loss near edge structure (ELNES)
  • Non-linear optical (NLO) second harmonic generation
  • L, S, and J expectation values
  • Effective mass tensor for any state
  • Equation of state fitting (with the EOS utility)
  • Iterative diagonalisation with fine-grained parallelisation
  • Interface to the ETSF Libxc exchange-correlation functional library (experimental)Programming
  • Clean, simple code structure – ideal for development
  • OpenMP parallelisation
  • Message passing interface (MPI) parallelisation
  • Efficient OpenMP+MPI hybrid parallelism
  • Strict Fortran 90 compliance
  • Only one language used
  • Free-form style input file
  • Full LaTeX documentation included with every subroutine