You are viewing an old version of this page. View the current version.

Compare with Current View Page History

« Previous Version 2 Next »

Quantum Espresso can be run using an ASE interface written by Johannes Voss. The command to submit batch jobs is:

esp-ver-bsub

An example script:

#!/usr/bin/env python

#LSF -q suncat-test -n 2 -o H.log -e H.err

from ase import optimize
from ase import Atoms
from espresso import espresso

a=Atoms('H2',[[0,0,0],[0.9,0,0]],cell=(3,3,3))
calc = espresso(pw=400,dw=4000,kpts=(1,1,1),nbands=-5,xc='BEEF')
a.set_calculator(calc)

qn = optimize.QuasiNewton(a,trajectory='relax.traj')
qn.run(fmax=0.01)
  • No labels