[Pw_forum] (no subject)

[Hong Tang]

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
<http://pwscf.org/mailman/listinfo/pw_forum>> 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 <http://pwscf.org/mailman/listinfo/pw_forum>
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 <tanghong992 at gmail.com> 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 <http://pwscf.org/mailman/listinfo/pw_forum>> 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 <http://pwscf.org/mailman/listinfo/pw_forum> 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*
>
>
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