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.