Electronic Structure Software
VASP
The Vienna Ab-initio Simulation Package, a plane-wave method using
pseudopotentials or PAW potentials. Executables are in
/home/Tools/bin in k-point (kvasp) and gamma-point (gvasp)
serial and MPI versions (pkvasp,pgvasp).
Homepage,
HTML documentation
WIEN2k
An FLAPW method. You must have /home/Tools/src/WIEN2k/WIEN2k_05 in
your path.
Homepage,
Documentation in
html/PDF
ABINIT
Public domain DFT planewave program. Include /home/Tools/bin in your
path to run serial (abinis) and MPI (abinip) versions.
Homepage,
Documentation,
Tutorial
TB-LMTO
Stuttgart TB-LMTO program. You must have /home/Tools/src/TB-LMTO/lmto47
in your path
Homepage,
PDF, COHP
YAeHMOP
The YAeHMOP Extended Huckel Molecular Orbital Package. You must have
/home/Tools/src/yaehmop/yaehmop/bin in your path
Homepage,
Bind Manual.