[ase-users] quantum espresso -ase

Alexandra Davila davila at theo-physik.uni-kiel.de
Thu Mar 2 12:14:52 CET 2017


Hi ase-users,

in order to read espresso files  I used :

from ase.io import read
from ase import atoms

im = read('neccluster.out',format='espresso-out')

but I get a error message :TypeError: read_espresso_out() takes exactly 
2 arguments (1 given)
I just tried to use read as with Vasp, what iI am doing wrong? do i need 
ase-espresso?

Thanks,

-- 
A. Dávila
AG. Pehlke
Institut für Theoretische Physik und Astrophysik
Christian-Albrechts-Universität zu Kiel
Leibnizstr. 15
24118 Kiel



More information about the ase-users mailing list