You can make a set of fixed-cell calculations. What you cannot do is a variable-cell calculation. It is not just a problem of PP files: one has to derive, or to find in the literature, the expression forstress with meta-GGA, then to implement them in the code. It takes time and effort.
PG On Thu, Jun 29, 2017 at 4:38 AM, Hong Tang <[email protected]> wrote: > Dear Paolo: > > Thank you very much for helping. So there is no way I can do the lattice > constance optimization right now with metaGGA functionals in QE, unless > somebody can re-design the pp files. Is my understanding correct? > > Best regards, > > Hong Tang > > > > __________________________________________ > > 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 <tanghong992 at gmail.com> wrote: >> Dear Paolo: >> >> >> >> Thank you so much for helping. >> >> I tried grep -n “stress” Si.rx.out >> >> What I got is below: >> >> [hongtang at 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 > > > On Wed, Jun 28, 2017 at 10:37 PM, Hong Tang <[email protected]> wrote: >> >> Dear Paolo: >> >> Thank you very much for helping. So there is no way I can do the lattice >> constance optimization right now with metaGGA functionals in QE, unless >> somebody can re-design the pp files. Is my understanding correct? >> >> Best regards, >> >> Hong Tang >> >> >> >> __________________________________________ >> >> 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 <tanghong992 at gmail.com> >> wrote: >> > Dear Paolo: >> > >> > >> > >> > Thank you so much for helping. >> > >> > I tried grep -n “stress” Si.rx.out >> > >> > What I got is below: >> > >> > [hongtang at 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
