Page 1 of 1

Supercell generation with YamboPy

PostPosted: Wed Oct 18, 2017 8:59 am
by claudio
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

Re: Supercell generation with YamboPy

PostPosted: Wed Oct 18, 2017 10:55 am
by miranda.henrique
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