This page gives hints on how to manipulate atoms and groups of atoms to generate the set of atomic positions with the ABINIT package.
ABINIT has some (non-graphical) capabilities to manipulate atoms and group of atoms, to help establishing the set of atomic positions in the input file when big cells are considered.
Explicitly, one or two groups of atoms, forming e.g. a molecule, a cluster, or a small primitive cell, can be repeated in arbitrary number, then translated and rotated. Then, atoms can be removed, to form e.g. vacancies. See nobj as entry point.
The related input variables being used for preprocessing of the input file, they are not echoed in the output file (INPUT_ONLY characteristics).
Related Input Variables¶
- nobj Number of OBJects
- natrd Number of AToms ReaD
- objaat OBJect A: list of AToms
- objan OBJect A: Number of atoms
- objarf OBJect A: Repetition Factors
- objaax OBJect A: AXis
- objaro OBJect A: ROtations
- objatr OBJect A: TRanslations
- objbat OBJect B: list of AToms
- objbax OBJect B: AXis
- objbn OBJect B: Number of atoms
- objbrf OBJect B: Repetition Factors
- objbro OBJect B: ROtations
- objbtr OBJect B: TRanslations
- vaclst VACancies LiST
- vacnum VACancies NUMber
Selected Input Files¶