Elk#

Elk is an all-electron full-potential linearised augmented-plane wave (LAPW) code.

Changed in version 3.26.0: ELK is now a subclass of GenericFileIOCalculator.

ELK can be configured with config.ini.

[elk]
command = /path/to/elk
sppath = /path/to/species

If you need to override it for programmatic control of the elk command, use ElkProfile.

from ase.calculators.elk import ELK, ElkProfile

profile = ElkProfile(command='/path/to/elk')
calc = ELK(profile=profile)

class ase.calculators.elk.ELK(*, profile=None, command=<object object>, label=<object object>, directory='.', **kwargs)[source]#

Elk calculator.

Parameters:: **kwargs (dict, optional) – ASE standard keywords like xc, kpts and smearing or any Elk-native keywords.

Examples

>>> calc = ELK(tasks=0, ngridk=(3, 3, 3))

Elk