ABINIT Discussion Forums

Dear all,

I would like to obtain primitive cell coordinates from .cif file format
in order to calculate LDOS of some perovskites with abinit.
How can I obtain primitive cell coordinates from .cif?

# I hope this question is not so inappropriate here. Apologies if it was.

Thanks in advance.

Abinit will do this for you. Input the structure using the space group number and possibly the settings (spgroup, spgaxor, spgorig), use the asymmetric unit cell positions from the cif file, and set brvltt -1. Abinit will then find the primitive cell for you. If you want a less black-box answer, get a good reference book like Bradley and Cracknell, that book has a table of primitive cell vectors in terms of conventional cells for all the lattice types. And, Oxford University Press has just (finally!) re-printed this classic text in paper back format.

Dear Prof. Zwanziger

jzwanzig wrote:Abinit will do this for you. Input the structure using the space group number and possibly the settings (spgroup, spgaxor, spgorig), use the asymmetric unit cell positions from the cif file, and set brvltt -1. Abinit will then find the primitive cell for you. If you want a less black-box answer, get a good reference book like Bradley and Cracknell, that book has a table of primitive cell vectors in terms of conventional cells for all the lattice types. And, Oxford University Press has just (finally!) re-printed this classic text in paper back format.

I have tried to use "spgroup " option and failed, but not using "brvltt -1".
I would like to post proper input files for beginners like me when succeeded.

Thank you for your kindness.