[QE-users] Is wfcdir still functional?

[Paolo Giannozzi]

I think that wavefunctions are saved to file (in the internal format used
by QE) at the end of each scf calculation in a structural optimization run,
because of the way the interpolation algorithm works. If one doesn't use
wave function interpolation there is no need to save the wavefunctions. I
am not sure the current implementation is smart but improving it would
require some work

Paolo

On Wed, Oct 7, 2020 at 4:39 PM Takahiro Chiba <
takahiro_chiba at eis.hokudai.ac.jp> wrote:

> Dear Mr. Marchand, Dr. Giannozzi, and all QE users,
>
> No "pwscf.wfcN" was found in "wfcdir" because he did calculation='scf'
> and disk_io='low', I suspect. When I do "relax" calculation with
> disk_io='low' option, QE 6.5 with intel MPI 18 on CentOS 6 does write
> "pwscf.wfcN" in "wfcdir", where N is the number of MPI processes.
>
> By the way, I would be glad if you would change the default behavior
> of 'wfcdir'. Like ESPRESSO_TMPDIR, using the ESPRESSO_WFCDIR
> environment variable if set is better for me.
>
> Best regards,
>
> ---Sender---
> Takahiro Chiba
> Undergraduate at Hokkaido University
> takahiro_chiba at eis.hokudai.ac.jp
> -----
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>


-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201008/d9db8be2/attachment.html>