high_throughput_dft_calculation

class HtDftAds

High-throughput DFT calculations for adsorption.

HT = HtDftAds(calculation_index=0)
HT.run('NiCoFePdPt')

__init__(self, **hp_config)

Example:

HA = HpDftAds(calculation_index=0)
HA.run('NiCoFePdPt')

bulk_opt(self, formula)

Structural optimization of the bulk structure with VASP.

surf_opt(self, bulk_structural_file='CONTCAR_bulk_opt')

Structural optimization of the surface slab with VASP.

Parameters:: bulk_structural_file (str, optional) – optimized bulk structure, defaults to ‘CONTCAR_bulk_opt’

ads_opt(self, structural_file='CONTCAR_surf_opt', random_samples=5)

Structural optimization of the adsorption with VASP.

Parameters:

structural_file (str, optional) – Structural file name of optimized clean surface, defaults to ‘CONTCAR_surf_opt’
random_samples (int, optional) – On one surface, many surface sites can be detected, this number controls how many individual calculations will be performed on this surface, defaults to 5

Note

random_samples cannot be larger than the number of detected surface sites.

bulk_aimd(self, formula)

AIMD simulation for a bulk structure of given chemical formula

surface_aimd(self, bulk_structural_file='CONTCAR_bulk_opt')

AIMD simulation for the clean surface.

Parameters:: bulk_structural_file (str, optional) – File name of the bulk structure, defaults to ‘CONTCAR_bulk_opt’

ads_aimd(self, structural_file='CONTCAR_surf_opt', random_samples=2)

AIMD simulation for the adsorption.

Parameters:

structural_file (str, optional) – File name of the clean surface, defaults to ‘CONTCAR_surf_opt’
random_samples (int, optional) – Randomly select surface sites for the simulation, defaults to 2

Note

random_samples cannot be larger than the number of detected surface sites.

run(self, formula, **kwargs)

Parameters: