The SPRKKR band structure package allows to calculate the electronic structure of arbitrary 3-D
periodic systems, including systems with chemical disorder. The treatment
of 2-D periodic systems (e.g. surfaces) can be done at the moment only by using
an auxiliary system having three dimensional periodicity or by making use of the cluster
approximation. The electronic structure calculation can be done in a non-relativistic, scalar-relativistic
as well as fully relativistic mode. In the scalar-relativistic mode paramagnetic as
well as spin-polarized systems can be treated, including non-collinear spin structures and
arbitrary spin spirals. In the fully relativistic mode, paramagnetic as well as spin-polarized
systems with an arbitrary spin configuration can be dealt with. On the basis of the electronic
structure calculation, many different properties can be investigated
with a strong emphasize on response functions and spectroscopic properties.

Website http://ebert.cup.uni-muenchen.de/index.php?option=com_content&view=article&id=8%3Asprkkr&catid=4%3Asoftware&Itemid=7&lang=en
Licenses Site or group licence
Categories Sample simulation Spectroscopies Modelling
Software Requirements -
Hardware Requirements -
Platforms Linux
Languages Fortran Tcl
Input Formats ASCII
Output Formats ASCII
Contact email Hubert.Ebert@cup.uni-muenchen.de

SPR-KKR (V6.3.2) and its GUI XBAND (V6.3). are runnable on the central cluster under /sware/exp/sprkkr/sprkkr6.3.2/bin/. The file /sware/exp/sprkkr/envar.sh contains the settings for the environment variables needed to run the software (both the SPRKKR and the XBAND part). Before running the program, you should set these variables with the command (for "bash" shell):

source /sware/exp/sprkkr/envar.sh

Documentation / Tutorials

Manual downloadable from here - click

Hands-on course available from here - click


Rep. Prog. Phys. 74, 096501, 2011 H. Ebert, D. Ködderitzsch, J. Minár, "Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications"

Instruments ID12 (ESRF)
This software is used at these institutes
No example datasets have been uploaded for this software.