[QE-users] stress with spin-polarization for meta-GGA

[Karoly Nemeth]

Dear Quantum Espresso Community,

I am exploring the SCAN functionals and I am very pleased with their
performance, so far.

One technical problem that I see is the lack of stress calculation for
spin-polarized systems with meta-GGA functionals.

I see from earlier conversations (one copied below) that such a capability
was not implemented in QE about a year ago.

I am wondering when this important capability may become available.

In principle, numerical differentiation might be a way to calculate
approximate stress, until the arrival of analytic stress. Is there any
such numerical stress in QE?

Thanks a lot in advance for any help with the above:

Karoly

Physics Department,
Illinois Institute of Technology

Chicago, IL 60616


> > El 26/04/2019 a las 22:12, Paolo Giannozzi escribió:
> >> Correcting myself: stress for meta-GGA is implemented, but only in
> >> the spin-unpolarized case
> >>
> >> Paolo
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