[ase-users] ASE Espresso for band calculation

[Vitaliy Petrov]

Hi, everyone!

While working with QE + ASE bunch, I faced with a problem with bands
calculations with Quantum Espresso as a calculator to ASE. As far as I
understood from your GitLab, there is no possibility to perform e.g.
get_fermi_level() method for espresso calculator cause this feature is not
still implemented. On the other hand, on this
<https://wiki.fysik.dtu.dk/ase/ase/calculators/espresso.html#module-ase.calculators.espresso>
page the last Note section shows that one can perform band structure
calculations. The running script is attached, while executing it I catch
"AttributeError: 'SinglePointCalculator' object has no attribute
'get_fermi_level'" exceptrion. Could you please clarify this question and,
if it possible, describe a way to provide band calculations?

Best,
Vitaly
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