This page gives hints on how to use the symetry information to build the system from the irreducible part of the primitive cell with the ABINIT package.
Sometimes, the user knows the space group of the system, the conventional cell vectors, as well as the positions of atoms in the asymmetric (irreducible) part of the cell. From such data, ABINIT can generate the usual primitive cell vectors, as well as the coordinates of all the atoms in this cell.
This is activated if spgroup!=0 and brvltt=-1. The user needs to specify the number of atoms to be read natrd in the asymmetric part of the cell, as well as the expected number of atoms natom in the primitive cell. Some additional information on the axes orientation spgaxor and the cell origin spgorig might also have to be given. See the space group help file
See also the topic_UnitCell.
Related Input Variables¶
- brvltt BRaVais LaTTice type
- natom Number of ATOMs
- natrd Number of AToms ReaD
- spgroup SPace GROUP number
- chkprim CHecK whether the cell is PRIMitive
- genafm GENerator of the translation for Anti-FerroMagnetic space group
- spgaxor SPace Group: AXes ORientation
- spgorig SPace Group: ORIGin
- spgroupma SPace GROUP number defining a MAgnetic space group
- expert_user EXPERTise of the USER
- %ptgroupma PoinT GROUP number for the MAgnetic space group
Selected Input Files¶