high_throughput_dft_calculation¶
- class HtDftAds¶
High-throughput DFT calculations for adsorption.
HT = HtDftAds(calculation_index=0) HT.run('NiCoFePdPt')
- property root_dir¶
The root working directory of this object.
- __init__(self, **hp_config)¶
- Parameters:
**hp_config –
Configurations to control the process.
Example:
HA = HpDftAds(calculation_index=0) HA.run('NiCoFePdPt')
- bulk_opt(self, formula)¶
Structural optimization of the bulk structure with VASP.
- Parameters:
formula (str) – Chemical formula
- 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
- Parameters:
formula (str) – The 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:
formula (str) – Chemical formula.
**kwargs –
Configurations to control the process.