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
Good point - Paolo
On Thu, Oct 8, 2020 at 5:30 AM Takahiro Chiba <
takahiro_ch...@eis.hokudai.ac.jp> wrote:
> Dear Dr. Giannozzi,
>
> For QE input to be portable, not only wfcdir but also max_seconds
> should be read from environment variables. Time limit differs with
> batch queues.
>
> Best
Dear Dr. Giannozzi,
For QE input to be portable, not only wfcdir but also max_seconds
should be read from environment variables. Time limit differs with
batch queues.
Best regards,
---Sender---
Takahiro Chiba
Undergraduate at Hokkaido University
takahiro_ch...@eis.hokudai.ac.jp
-
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
I think wfcdir is still used when wavefunctions are saved to disk during
the scf calculation (option disk_io='high', that shouldn't be normally
used) but not for writing the final data.
Is there a good reason to use wfcdir? My opinion is that it should be
deleted, together with outdir and
I am trying to make use of the wfcdir setting, but it seems that it does
nothing. For example, the code below works fine but wavefunction files are
saved to the outdir and not the wfcdir. I saw a post from 2011 that wfcdir
was working back then, but does anyone know if it's been deprecated?
Best,
