Supercell generation with YamboPy

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Supercell generation with YamboPy

Postby claudio » Wed Oct 18, 2017 8:59 am

Dear YamboPY developers

I'm trying to generate supercell with yambopy using the qepy tools:

with a very simple code:

Code: Select all
from qepy import *
pwinput=PwIn("diamond.scf.in")
print pwinput
mycell=supercell(pwinput,R=[2,2,2],mode='diagonal',write=True)
mycell.qe.write("diamond2x2x2.in")


but the supercells are always wrong :-(

Claudio

ps in attachment my diamond input file
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Claudio Attaccalite
Institut Neel, CNRS/UJF ABINEEL group
25 rue des Martyrs BP 166, Bâtiment D
38042 Grenoble cedex 9 France
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info
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Re: Supercell generation with YamboPy

Postby miranda.henrique » Wed Oct 18, 2017 10:55 am

Ciao Claudio,

The supercell.py file made it to the master branch by mistake.
It is under development and not yet properly tested and ready to use.

I removed it in the last commit.
We will work on the class and merge it in the master again as soon as possible.

Cheers,
Henrique
Henrique Pereira Coutada Miranda
Institute of Condensed Matter and Nanosciences
http://henriquemiranda.github.io/
UNIVERSITÉ CATHOLIQUE DE LOUVAIN
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