Unsupported software goodies
©2001 by P. Blaha, K. Schwarz and J. Luitz
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.
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.
Physics
Wien2Wannier by Jan Kunes and Philipp Wissgott.
This software provides an interface between WIEN2k and WANNIER90. It allows to calculate and plot wannier functions.
Phonon by K.Parlinski.
This software runs under Windows and allows to calculate phonons based on forces calculated by WIEN2k.
An interface is included in WIEN2k.
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.
PHONOPY by Atsushi Togo.
This package provides the third possibility to calculate phonons using WIEN2k.
BoltzTrap by G.Madsen.
This program calculates semiclassical transport based on WIEN2k.
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.
.
Hex-elastic: a
package which calculates elastic constants for hexagonal systems
(updated 11.Jan.2010). It was
contributed by Morteza Jamal (m_jamal57@yahoo.com). A pdf description how to
use it is given here.
Cubic-elastic: a
package (modified from SRC_elast) which calculates elastic constants for cubic systems
(updated 27.May.2010). It was
contributed by Morteza Jamal (m_jamal57@yahoo.com). A pdf description how to
use it is given here.
©2001 by P. Blaha and K. Schwarz