There isn't much to explain: nobody has ever written down and implemented the formula for stress in the case of meta-GGA. In QE meta-GGA is implemented (sort of) only for norm-conserving pseudopotential, so there is no need (bot that I know) to store the kinetic energy density in the PP file
Paolo On Wed, Jun 28, 2017 at 4:34 AM, Hong Tang <[email protected]> wrote: > Dear Paolo: > > > > Thank you so much for helping. > > I tried grep -n “stress” Si.rx.out > > What I got is below: > > [hongtang@login4 results]$ grep -n "stress" Si.rx.out > > 1797: entering subroutine stress ... > > 1799: Message from routine stress: > > 1800: Meta-GGA and stress not implemented > > 3128: entering subroutine stress ... > > 3130: Message from routine stress: > > 3131: Meta-GGA and stress not implemented > > 4442: entering subroutine stress ... > > 4444: Message from routine stress: > > 4445: Meta-GGA and stress not implemented > > 5764: entering subroutine stress ... > > 5766: Message from routine stress: > > 5767: Meta-GGA and stress not implemented > > 7555: entering subroutine stress ... > > 7557: Message from routine stress: > > 7558: Meta-GGA and stress not implemented > > > > It shows MetaGGA and stress not implemented. Maybe this is the problem > there. > > I want to do structure optimization with metagga functional (TPSS here). In > VASP, I know the pseudo potentials (pps) of the elements should have > “kinetic energy density”. In quantum espresso, I don’t know what should be > in the pps. The pps I chose for Si is for tpss, as you can see from the > input file. > > > > Please explain to me a bit more clear how to fix the problem. I appreciate > your helps very much. > > > > Hong Tang > > Temple University > > Philadelphia, PA 19122 US > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
