Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
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Running a calculation<br />
Command-line interface (still experimental):<br />
$ ase abinit H2 -p ecut=400,xc=PBE -R 0.05<br />
Similar Python script using another calcula<strong>to</strong>r:<br />
from ase.structure import molecule<br />
from ase.optimize import BFGS<br />
from gpaw import GPAW<br />
h2 = molecule(’H2’)<br />
h2.center(vacuum=3)<br />
h2.calc = GPAW(mode=’lcao’,<br />
basis=’dzp’,<br />
xc=’PBE’,<br />
txt=’H2.txt’)<br />
opt = BFGS(h2, trajec<strong>to</strong>ry=’H2.traj’)<br />
opt.run(fmax=0.05)<br />
h2.calc.write(’H2.gpw’)
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