
Adding a new dimension to DFT calculations of solids ...
Unsupported software goodies
©2001 by P. Blaha, K. Schwarz and J. Luitz
We link here to software (mainly developed by WIEN2kusers) 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. A very nice and flexible visualization program of
crystal structures, can read case.struct files, edit structures, write ciffiles, display arrows and polyhedra.
With wien2venus.py it can also visualize 3D densities/potentials as well as couloring isosurfaces by another quantity. Highly recommended .
Kalvados, a
free program for visualization and manipulation of
crystal structures under Windows. It can read/write wien2k struct files
directly and convert settings.
Crystalmaker, a
commercial program for visualization of
crystal structures under Windows and Mac. It can read wien2k struct files directly.
Spaghettiprimavera An alternative to
spaghetti, can produce multicolor plots indicating the bandcharacter 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).
Spaghettiprima.py Same as above, but
with a very convenient Pythonwrapper. It was developed by Elias Assmann
(elias.assmann@gmail.com) and updated 16.Nov.2015).
Plotgenc,
a simple b/w interactive 2Dcontour plot program (based on routines by K.Hermann,
modified by P.Blaha) which can read the WIEN2k case.rho files. Requires the
"pgplot"library, which is included for 64bit Suse12.2, compiled with
gfortran and gcc. Useful tips for installing the pgplotlibrary can be found at
here
wien2dfsdx,
an interface package for making 2D fermi surface plots with
OPENDX (dx). (by Gavin Abo, gsabo@crimson.ua.edu). Here is the pdf Usersguide.
IRGrace,
a package for making grace files from data files (by Morteza
Jamal, m_jamal57@yahoo.com). Here is the pdf Usersguide.
JPlot (by Adlane SAYEDE,
adlane.sayede@univartois.fr),
a Perl/JavaScript library that produce interactive charts for WIEN2K
code. It produces the same kind of plots (Density of States, Bandstructure,
Optical properties and Electron density plots) as the native WIEN2K (w2web)
interface but with no 3rd party program (i.e. gnuplot).
Physics
GAP2: GW with Augmented Planewaves by Hong Jiang.
This is a very accurate GW code based on WIEN2k, which allows to obtain fully converged
benchmark GW calculations. However, it requires large computational ressources.
fold2Bloch by A. Bokhanchuk, E. Assmann, S. Jamil Ahmed and
O. Rubel (please cite: O. Rubel, A. Bokhanchuk, S. J. Ahmed, E. Assmann, to be
published, (http://arxiv.org/abs/1405.4218).
This software allows to unfold ("backfolding") the electronic band structure of supercell calculations.
Woptic by E. Assmann, P. Wissgottl (please cite: E. Assmann,
P. Wissgott, J. Kuneš, A. Toschi, P. Blaha, and K. Held: "woptic: optical
conductivity with Wannier functions and adaptive kmesh
refinement"
((Computer
Physics Commun. 202, 1 (2016) or arXiv:1507.04881. ).
This software allows to calculate the optical conductivity, dc conductivity, and
thermopower in the Wien2k ecosystem. Woptic builds upon the optic and
wien2wannier modules of Wien2k,
combined with Wannier90 and (optionally) an external manybody
calculation, to work with the dipole matrix elements from optic in a
basis of maximallylocalized Wannier functions.
Interesting features include:
* woptic can incorporate a local selfenergy Σ(ω) from a manybody
calculation such as dynamical meanfield theory (DMFT)
* it employs an adaptive kintegration scheme to sample the Brillouin
zone efficiently
* it uses the full dipole matrix elements, rotated to the Wannier
basis
* transitions beyond the Wannier orbitals can be included in an
“outer window”.
CFP by Pavel Novak (updated
5.1.2017).
This software calculates crystal field parameters in rareearth systems. It
requires wannier90 and Wien2Wannier (see above). You can download here the
usersguide (including a couple of
references), a quickguide as well as a talk and a paper by P. Novak.
TRIQS .
Triqs is a DMFT (Dynamical mean field theory) software for the description of
highly correlated materials. It includes an interface to WIEN2k.
DFT+eDMFT .
DFT+eDMFT developed by Kristjan Haule at Rutgers University is a DMFT (Dynamical mean field theory) software for the description of
highly correlated materials based on WIEN2k. It has a very good documentation
and very interesting features including a total energy + forces for structure
optimization of highly correlated materials.
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
(see the most recent phonopy usersguide). Earlier PHONOPY versions would need
the auxiliary
program scf2forces by Evgeniya Kabliman, which can create the required FORCE_SETS
file from a "symmetrized" WIEN2k supercell.(Even earlier versions of PHONOPY (before
0.9.4) used a different fileformat 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.
BoltzTraP2 by G.Madsen.
This program calculates semiclassical transport (thermoelectric
transport coefficients as functions of temperature and chemical potential in
the rigidband picture) based on a smooth Fourier
interpolation of bands. It is the more modern implementation of the previous
BoltzTraP code.
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 free arXiv version can
be found here).
ATAT@WIEN2k by M. Chakraborty, J. Spitaler, P. Puschnig and C. AmbroschDraxl.
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. AmbroschDraxl,
"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 solidstate electron densities;
A. OterodelaRoza, M.A. Blanco, A. Martin Pendas and Victor
Luana, Comp.Phys.Commun. 180, 157 (2009). The latest version, Critic2
can be obtained from
here.
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.
ElaStic_1.0: a
package for the calculation of elastic constants by R. Golesorkhtabar et
al (R. Golesorkhtabar, P. Pavone, J. Spitaler, P. Puschnig, C. Draxl,
Comp. Phys. Commun. 184 (2013) 1861).
OrthoOpt: a
package for the optimization of a, b, c lattice parameters of orthorhombic
structures by Tomas Kana (2015) (kana@seznam.cz).
Wien2Wannier by Jan Kunes and Philipp Wissgott.
This software provides an interface between WIEN2k and WANNIER90. It allows to
calculate and plot wannier functions, provides a basis for DMFT or Berryphase calculations
and with the included "woptic" package it can also provide optical properties. Except for woptic, Wien2Wannier is now inclded in the standard Wien2krelease and extra download is not necessary. (updated June 2015)
BerryPI by Oleg
Rubel et al. (please cite: S.J.Ahmed, J.Kivinen, B.Zaporzan, L.Curiel,
S.Pichardo, O.Rubel, Comp. Phys. Commun.184, 647651 (2013) doi:10.1016/j.cpc.2012.10.028).
This software calculates spontaneous polarization and Born effective charges
using a Berryphase approach. It requires Wien2Wannier (see above). It is now part of the Wien2kdistribution and no extra download is necessary.
Elastic constants:
calculation of elastic constants in cubic, hexagonal,
rhombohedral, tetragonal, orthorhombic and monoclinic systems
. It was
contributed by Morteza Jamal
(m_jamal57@yahoo.com) and has been added to the WIEN2kdistribution in 2014.
When using it, please cite the paper in Journal of Alloys
and Compounds .
IRelast2D:
is a package for finding elastic constants of 2Dmaterials (surfaces).
It was developed by Morteza Jamal
(m_jamal57@yahoo.com) and is distributed by him as a commercial package. For
more information see J. Materials Chemistry C and contact the author.
Computing
NOMAD Repository:
The NOMAD Repository was established to host, organize, and share materials data.
NOMAD copes with the increasing demand and requirement of storing scientific data and making them available for longer periods. This rule of good scientific practice is set by many funding agencies worldwide. NOMAD keeps scientific data for at least 10 years for free. NOMAD also facilitates research groups to share and exchange their results, inside a single group or between two or more, and to recall what was actually done some years ago.
Upload of data is possible without any barrier. Results are accepted in their raw format as produced by the underlying code. The only condition is that the list of authors is provided, and code and code version can be retrieved from the uploaded files. These data can be restricted to the owner or made available to other people (selected by the owner). They can be updated and downloaded at any time.
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 (Lmarks@northwestern.edu). Here you can
download SRC_RMTCheck.tar.gz .
SRC_mpiutil by Laurence Marks (Lmarks@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
"faqpages" , where you can find examples of scripts to be
submitted to queuing systems like PBS, SGE (sungrid engine) or the Loadleveler".
©2001 by P. Blaha and K. Schwarz
