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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