WIEN2k, a solid electronic structure calculation program

Solid electronic structure calculation program package using DFT method (density functional theory) on Unipos website Wien2k Page has been added.

WIEN2k is based on "(L) APW + lo", which is an extension of the localized orbit to the full-potential (L) APW method, and is one of the most accurate methods for band calculation (band structure calculation). is.It is an all-electronic system that includes relativistic effects and has many functions.

About the features of WIEN2k

WIEN2k is built with a number of independent Fortran90 programs linked to each other via C-Shell scripts.

It can also be run on a web browser using the w2web interface (more experienced users can also run WIEN2k from the command line).

Main task (execution flow)

1. Structure definition (cif-file import, spacegroup support, symmetry detection)
   
2. Initialize (semi-automatic guided input generation)
3. SCF cycle execution (with / without simultaneous optimization of atomic positions)
4. Property Calculation (“Guided Tasks” in w2web)
   

* Click each image to enlarge

Features and calculated properties

• 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, structural 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

A room with garden view

From left: Energy bands / density of states / electron densities / equilibrium geometries

* Click each image to enlarge

About license form

WIEN2k isGroup License”(License includes source code and updates).

There is no limit to the number of machines you can use,Members of the research groupIt is limited to use in.
* How to understand the scope of research groups: Research leaders (professors) and post-doctoral researchers and doctoral students who undertake research.