Download WIEN2k_21.1 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
WIEN2k software details:
- Operating system: Linux
- File Size: 140 MB
