Supercell generation with YamboPy

Post here any question you encounter when running the scripts of the yambo-py suite. Post here problem strictly to the python interface as problem coming from the yambo runs should go in the appropriate subforum.

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claudio
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Joined: Tue Mar 31, 2009 11:33 pm
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Supercell generation with YamboPy

Post by 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
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info

miranda.henrique
Posts: 16
Joined: Thu Jul 23, 2015 2:34 pm

Re: Supercell generation with YamboPy

Post by 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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