[Pw_forum] 1 of 17 vc-relax lattice constance optimzition

[Hong Tang]

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
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