Thank you Prof. Giuseppe Mattioli.
I have a minor question regarding constraint magnetization. Can we report
the numbers obtained from constraint magnetization calculations? Like in my
case, I am trying to find a TS for O2 activation over a surface which I am
unable to find using starting magnetiza
Dear all,
I am trying to run the QE using ase. A mwe is:
#!/usr/bin/env python
import ase.io as aio
import ase.io.espresso as aie
from ase.calculators.espresso import Espresso
from ase.constraints import ExpCellFilter
from ase.dft.dos import DOS
from ase.optimize import BFGS
structure = aio.read(
Please check how to make posts on this forum:
https://www.quantum-espresso.org/users-forum/
In particular, add your affiliation.
> Are these two lists sharing the atom ordering?
Yes
> Is there any documentation written in English explaining this?
No
Regards,
Iurii
--
Dr. Iurii TIMROV
