Dear all,
For the caloric materials, ΔS_M , defined as ∫(∂M/∂T)dH is an important value.
Can we calculate ΔS_M in QE?
Kindly let me know.
Regards,
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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(
Dear all,
I'm working on WO3 and experimentally the material has been found in a mixed
state of different space groups. My question is that
1. Can such multi-structural calculation be done in quantum espresso ?
2. If yes, how to include all these structures in one input ?
Regards,
Greeshma R
Sent
I'm working on WO3 and experimentally the material has been found in a mixed
state of different space groups. My question is that
1. Can such multi-structural calculation be done in quantum espresso ?
2. If yes, how to include all these structures in one input ?
Dear all,
I am using pslibrary as the source of my pseudopotentials.
Since,in QE 7.1, Hubbard's initial occupancies are in pseudopotentials, is
there any way to confirm my pslibrary is compatible?
Regards,
Rudra Banerjee
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