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.



See references page.


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
*) See the Notes page for details.


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.

Download Page

Contact Address

Fritz-Haber-Institut der Max-Planck-Gesellschaft
Theory Department
Faradayweg 4-6
D-14195 Berlin
Tel: +49 (30) 8413 4861
Fax: +49 (30) 8413 4701
Email: fhimd@FHI-Berlin.MPG.DE

Workshops using the FHI98md program

Last modified: Tue July 29 19:35:04 CEST 2003 Ph. Eggert