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Vacancy: make
Tongqi Wen edited this page Jun 19, 2020
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6 revisions
Step 1. The VacancyGenerator
module in pymatgen.analysis.defects.generators
is used to generate a set of structures with vacancy.
Step 2. If there are init_from_suffix
and output_suffix
parameter in the properties
part, the refine process follows. If reproduce is evoked, the reproduce process follows. Else, the vacancy structure (POSCAR
) and supercell information (supercell.out
) are written in the task directory, for example, in confs/mp-*/vacancy_00/task.000000
.
everything starts here
Universal for all property tests
Universal for all property tests except for elastic