[Pw_forum] Create a supercell
adurajski at wip.pcz.pl
adurajski at wip.pcz.pl
Thu May 25 11:12:02 CEST 2017
Dear QE users,
I have a bcc structure (input file enclosed to this message) and I would
like substitute one atom at corner by other atom and in the next step two
atoms at corners substitute by other atoms.
I mean that I would like have something like Fe_{1.875}X_{0.125} and
Fe_{1.75}X_{0.25} .
I suppose that I have to create a supercell 2x2x2.
My question is: what is the most convinient way to create a supercell with
substituted atoms? Moreover, is it possible to keep ibrav=3?
Thank you in advance for your help.
Artur
--
Institute of Physics
Czestochowa University of Technology
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Fe.scf.in
Type: application/octet-stream
Size: 475 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170525/87be83a4/attachment.obj>
More information about the users
mailing list