Adding a new dimension to DFT calculations of solids ...

Unsupported software goodies

We link here to software (mainly developed by WIEN2k-users) which are either distributed directly by the authors or which we distribute ourself, but the software has (for one or the other reason) not been fully integrated into WIEN2k.

Graphics

Xcrysden by T.Kokalj. Visualization of crystal structure, electron densitites, fermi surfaces. Highly recommended and integrated into w2web.
Vesta by Fujio Izumi. Visualization of crystal structures, can display arrows and polyhedra.
Crystalmaker, a commercial program for visualization of crystal structures under Windows and Mac. It can read wien2k struct files directly.
Spaghetti-primavera An alternative to spaghetti, can produce multicolor plots indicating the band-character including arbitrary combinations and several characters at once (see Fig.2 of PRL 101, 026406 (2008)), but requires to understand some basic FORTRAN. Contributed by Maurits Haverkort (MPI Stuttgart).
Plotgenc, a simple b/w interactive 2D-contour plot program (based on routines by K.Hermann, modified by P.Blaha) which can read the WIEN2k case.rho files. Requires the "pgplot"-library.
IRGrace, a package for making grace files from data files (by Morteza Jamal, m_jamal57@yahoo.com and Ali. H. Reshak). Here is the pdf Users-guide.

Physics

SKEAF by P.M.C. Rourke. This program extracts quantum oscillation frequencies and effective masses from calculated Fermi surfaces stored in the XCrysDen BXSF format (which can be produced by XCrysDen+Wien2k). Please cite: P.M.C. Rourke and S.R. Julian, Computer Physics Communications 183, 324 (2012). (The arXiv version can br found here).
Wien2Wannier by Jan Kunes and Philipp Wissgott. This software provides an interface between WIEN2k and WANNIER90. It allows to calculate and plot wannier functions.
TRIQS . Triqs is a DMFT (Dynamical mean field theory) software for the description of highly correlated materials. It includes an interface to WIEN2k.
Phonon by K.Parlinski. This software runs under Linux (or Windows) and allows to calculate phonons based on forces calculated by WIEN2k. An interface to PHONON is included in WIEN2k.
PHONOPY by Atsushi Togo. This package also provides the possibility to calculate phonons using WIEN2k. Since PHONOPY needs the forces of all atoms in the supercell, the auxiliary program scf2forces by Evgeniya Kabliman can help to create the required FORCE_SETS file from a "symmetrized" WIEN2k supercell.(Earlier versions of PHONOPY (before 0.9.4) used a different file-format and the file FORCES, which can be generated by this interface ).
WIEN2PHON by G.Madsen. These scripts provide an interface between WIEN2k and D.Alfe's PHON program, which, similarly to PHONON (see above) can calculate phonons using WIEN2k.
BoltzTrap by G.Madsen. This program calculates semiclassical transport based on WIEN2k.
ATAT@WIEN2k by M. Chakraborty, J. Spitaler, P. Puschnig and C. Ambrosch-Draxl. This package provides an interface between WIEN2k and the "Alloy Theoretic Automated Toolkit" (ATAT) , which is a cluster expansion package for simulations of phase diagrams of alloys. It can be downloaded from here . Please cite: M. Chakraborty, J. Spitaler, P. Puschnig and C. Ambrosch-Draxl, "ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method", Computer Physics Communications 181, 913 (2010).
Critic: a new program for the topological analysis of solid-state electron densities; A. Otero-de-la-Roza, M.A. Blanco, A. Martín Pendás and Víctor Luaña, Comp.Phys.Commun. 180, 157 (2009).
This program can perform a Bader analysis based on densities from WIEN2k. It serves as a possible alternative to the WIEN2k program aim, in particular when you are interested in nice graphics.
. Ortho-elastic: a package which calculates elastic constants for orthorhombic systems (updated 20.Feb 2012). It was contributed by Morteza Jamal (m_jamal57@yahoo.com) and Ali. H. Reshak. A pdf-file with descriptions how to use it is provided together with some theory.
Hex-elastic: a package which calculates elastic constants for hexagonal systems (updated 20.Feb 2012). It was contributed by Morteza Jamal (m_jamal57@yahoo.com) and Ali. H. Reshak. A pdf-file with descriptions how to use it is provided together with some theory.
Cubic-elastic: a package (modified from SRC_elast) which calculates elastic constants for cubic systems (updated 20.Feb 2012). It was contributed by Morteza Jamal (m_jamal57@yahoo.com) and Ali. H. Reshak. Here you can download Cubic-elastic and its user-guide .

SRC_RMTCheck: a package which checks the continuity of the density (case.clmval/up/dn or case.vresp) at RMT by comparing the LM and the PW expansion. It was contributed by Laurence Marks (L-marks@northwestern.edu). Here you can download SRC_RMTCheck.tar.gz .

Computing

SRC_mpiutil by Laurence Marks (L-marks@northwestern.edu). This package contains some utility programs (Machines2W) to generate a ".machines" file for the PBS and SGI queuing system. You may also have a look at our "faq-pages" , where you can find examples of scripts to be submitted to queuing systems like PBS, SGE (sun-grid engine) or the Loadleveler".

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