VaspImmigrant calculation
Atsushi Togo edited this page May 20, 2021
·
1 revision
VASP input and output files are read from a folder path.
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Read VASP input files
POSCAR
,KPOINTS
, andINCAR
have to exist.POTCAR
is optional because users may remove it due to its large file size.If
POTCAR
does not exist, the providedpotential_family
andpotential_mapping
parameters are used to link potential to inputs. In this case, at leastpotential_family
has to be provided. Unless providedpotential_mapping
, it is generated fromstructure
, i.e.,potential_mapping = {element: element for element in structure.get_kind_names()}
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Pretend that VaspCalculation finished and files were retrieved.
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Read VASP output files
settings
is passed inget_builder_from_folder(settings=settings)
as a python dict.