FHI98md

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

Fast initialization by atomic orbitals
Atomic relaxation
Molecular dynamics at finite temperatures
Charge states
Dipole correction
Electric fields
Different schemes to find electronic ground state
- Steepest Descent
- Damped Joannopoulos alghorithm
- Williams-Soler alghorithm
LDA, GGA and PBE XC functionals
Various output routines : (charge density, electrostatic & effective potentials, 3D- and XY-averaged)
Automatic input generation
- symmetry searches
- k-point generation
- predefined atomic structures
Only executable necessary
Highly optimized code
- Low memory requirements
- Use of optimized libraries
Dynamic memory allocation
Utility programs :
Pseudo potential generator fhi98PP.
FHImd toolkit:

Fit of the lattice constant and bulk modulus (Murnaghan eq.) (tar archive)
Package for contour plots of charge density, electronic states and STM simulations (tar archive)

(pdf)

(ps.gz)

References

See references page.

Manual

Since September 1999, we offer a manual to use with FHI98md. You can download it in

Postscript: ( gnuzipped or zipped )
PDF (needs Adobe Acrobat Reader 4.0)
HTML: gnu tar and gnu zipped, zipped (archives only).

Supported platforms

*) See the Notes page for details.
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

Availability

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
Germany
Tel: +49 (30) 8413 4861
Fax: +49 (30) 8413 4701
Email: fhimd@FHI-Berlin.MPG.DE

Workshops using the FHI98md program

Course on "Calculation of Material Properties using Total Energy and Force Methods and ab initio Molecular Dynamics", 9 - 18 August 1999, Trieste, Italy
Workshop on "Application of Density-Functional Theory in Condensed Matter Physics, Surface Physics, Chemistry, Engineering and Biology", 23 July - 1 August 2001, Berlin, Germany
Workshop on "Application of Density-Functional Theory in Condensed Matter Physics, Surface Physics, Chemistry, Engineering and Biology", 21-30 July 2003, Berlin, Germany

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