Download WIEN2k_16 electronic structure calculations DFT

WIEN2k  allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features.

Features and Calculated Properties WIEN2k

  • LDA, GGA, meta-GGA (libxc interface), LDA+U and EECE, orbital polarization, Hybrid-DFT
  • centro- or non-centrosymmetric cells (mode), all 230 spacegroups built in
  • spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling
  • sequential mode, k-parallel mode (without MPI, slow network with common NFS), massively parallel MPI mode (shared memory or Infiniband)
  • Energy bands and density of states
  • electron densities and spin densities, x-ray structure factors, potentials, STM and AFM simulations
  • Baders’s “atoms-in-molecule” concept
  • total energy, forces, equilibrium geometries, structure optimization, elastic constants, molecular dynamics
  • Phonons, with an interface to K.Parlinski’s PHONON or A. Togos Phonopy program
  • electric field gradients, isomer shifts, hyperfine fields, NMR chemical shifts, NMR Knight shifts
  • x-ray emission and absorption spectra, electron energy loss spectra
    optical properties
  • fermi surfaces

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