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OS: Linux, Windows, ...

License: Freeware

Methods: DFT

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.


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.