Yambo Community Forum

Posted: **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:

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

Posted: **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

Yambo Community Forum

Supercell generation with YamboPy

Supercell generation with YamboPy

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