Dear Lorenzo,
Your suggestion was helpful. The forces on the pristine unit cell did
not change after reducing ecutfock to 2*ecutwfc. Thanks a lot.
Regards
Arini
On 2023-04-12 13:26, Lorenzo Bastonero wrote:
Dear Arini,
You should do some test first in the pristine unit cell structure
before going forward to the supercell calculations.
In principle, you could lower down even more that cutoff (and the
qpoint for the fock operator as well). Usually a good threshold is
~10^-5 Ry/bohr on every atomic force component.
Note: this threshold is different from the one of the relax. So you
should check that when changing your variables (ecutfock in this case)
all your forces don't change within this threshold.
HTH,
Lorenzo
Inviato da iPhone
Il giorno 11 apr 2023, alle ore 20:45, Arini Kar via users
<[email protected]> ha scritto:
Dear users,
I am trying to run phonon calculations using phonopy. I am using norm
conserving pseudopotential. Can I use ecutfock = 2*ecutwfc instead of
the default value in the scf calculations? Would it affect the
accuracy of force calculations?
Thanking you.
Regards
Arini Kar
PhD student
Indian Institute of Technology Bombay, India
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country and on the free and peaceful scientific, cultural,
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