FHI98md is an efficient code to perform density functional theory
total-energy calculations for materials ranging from insulators to
transition metals. The package employs first-principles pseudopotentials,
and a plane-wave basis-set. For exchange and correlation both the local
density and generalized gradient approximations are implemented. The code
has a low storage demand and performs efficiently on low budget personal
computers as well as high performance computers.
Features
and is fully documented in the manual (pdf) or (ps.gz).
References
See references page.
Manual
Since September 1999, we offer a manual to use with FHI98md. You can download it in
Supported platforms
Hardware
OS
Libraries / Notes
Status/Availability
IBM RS/6000
AIX 4.1.5
ESSL
available
IBM RS/6000
AIX 4.1.5
Netlib *)
available
Intel PC
Linux 2.X
Netlib
available
Intel PC
Linux 2.X
Netlib / FFTW *)
in work
Intel PC
Windows NT
Netlib
available
Intel PC
FreeBSD
Netlib / FFTW
planned
Intel PC
Solaris X86
Netlib / FFTW
planned
SGI
IRIX 6.4
sgimath
available
Alpha
Digital UNIX 4.0
DXML
in work
Alpha
Linux/Alpha
Netlib / FFTWW *)
available
HP
HP-UX 10
Veclib Netlib
available
HP SPP
HP-UX 10
Veclib
in work
Nec SX-4
Super-UX
custom
in work
Cray T3E
Unicos/mk 2.0
Cray SHMEM parallel
available
FHI98md is available for a free.
Please don't forget to always reference the use of the code by citing M. Bockstedte, A. Kley, Joerg Neugebauer, and M. Scheffler, Comp. Phys. Comm. 107, 187 (1997) so that the people who have spent a lot of work in its development, get a fair credit.
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Fritz-Haber-Institut der Max-Planck-Gesellschaft Theory Department Faradayweg 4-6 D-14195 Berlin Germany Tel: +49 (30) 8413 4861 Fax: +49 (30) 8413 4701 Email: fhimd@FHI-Berlin.MPG.DE |