[Pw_forum] mixed supercells

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Wed Sep 21 15:04:30 CEST 2016

Dear Lorenzo,
you cannot specify different periodicity, you have to build a super-cell,
as big as the 3x3 cell of the first material, or the 2x2 cell of the
second, then you fill it with 9 units of the first material and 4 of the
other. This can be done by hand (the first time it'll take you an hour or
two), or there are some softwares that can help you I have never used one,
as hence I cannot recommend any.

On 21 September 2016 at 14:46, Lorenzo Pedrazzetti <
lorenzo.pedrazzetti at polimi.it> wrote:

> Good afternoon,
> I am trying to model the interface between two solid with different cella
> parameter. By looking at their experimental cell value I am supposed to
> stack a 3x3 slab onto a 2x2 slab made of different material.
> My problemi s the “CELL_PARAMETERS” card; i found some difficulties to
> understand how to specify the different periodicity of the two materials.
> Thanks a lot,
> Lorenzo.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160921/eb6aed99/attachment.html>

More information about the users mailing list