Atom manipulator

This page gives hints on how to manipulate atoms and groups of atoms to generate the set of atomic positions with the ABINIT package.

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Copyright (C) 2016-2017 ABINIT group (FJ)

Table of content:

• 1. Introduction.
• 2. Related input variables.
• 3. Selected input files.

1. Introduction.

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).

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2. Related input variables.

Compulsory input variables:

... nobj [Number of OBJects]

Basic input variables:

... natrd [Number of AToms ReaD]
... objaat [OBJect A : list of AToms]
... objan [OBJect A : Number of atoms]
... objarf [OBJect A : Repetition Factors]

Useful input variables:

... 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]


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3. Selected input files.

tests/v1/Input: t40.in t42.in t43.in


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