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.
|Licenses||Site or group licence|
|Categories||Sample simulation Spectroscopies Modelling|
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):
|Documentation / Tutorials|
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"