What is written and what is expected (in recent versions) is written here:
https://gitlab.com/QEF/q-e/-/wikis/Developers/Format-of-wfc-files
Paolo
On Fri, Dec 4, 2020 at 6:47 PM Aaron Friesz wrote:
> In that case, based on the pp input file I posted previously, what name is
> pp.x looking for
In that case, based on the pp input file I posted previously, what name is
pp.x looking for? I copied the .wfc files from pw.x into the .save
directory and get the same error message.
On Thu, Dec 3, 2020 at 11:25 PM Paolo Giannozzi
wrote:
> QE writes to, or reads from, a directory $prefix.save
QE writes to, or reads from, a directory $prefix.save into directory
$outdir. Depending upon options and code version, it may also read or write
some $prefix* files into $outdir. If your postprocessing code has different
$outdir or $prefix from those of the scf codeproducing the data , you
should c
When I move the wavefunction files into that directory, I get the same
error. Am I getting the names wrong? They are name 'pwscf.wfc1', etc, and
I believe I have told the pp.x program the name in the correct way.
On Thu, Dec 3, 2020 at 12:36 PM Aaron Friesz wrote:
> Yeah, the pw.x run didn't s
Yeah, the pw.x run didn't save them in that folder. Is there a way to tell
pw.x to do that? I can move this batch, but it would be nice if they were
in the expected spot.
On Thu, Dec 3, 2020 at 12:34 PM Paolo Giannozzi
wrote:
> Yes, it's just looking for wavefunctions and it doesn't find them
Yes, it's just looking for wavefunctions and it doesn't find them. My guess
is that the problem is in the previous scf or non-scf step, or in a
mismatch between expected and available file names
Paolo
On Thu, Dec 3, 2020 at 9:19 PM Aaron Friesz wrote:
> Oh, I thought this was a restart file fo
Oh, I thought this was a restart file for a time constrained run. But it's
just looking for the wavefunction file created by pw.x?
On Thu, Dec 3, 2020 at 12:17 PM Paolo Giannozzi
wrote:
> On Thu, Dec 3, 2020 at 7:07 PM Aaron Friesz wrote:
>
> cannot open restart file
>> /scratch/friesz/QE
On Thu, Dec 3, 2020 at 7:07 PM Aaron Friesz wrote:
cannot open restart file
> /scratch/friesz/QE_GaAs/1-Tue_2020Dec01_0948/pwscf.save/wfc1 for reading
>
> I would like to know why the program is trying to access this file
>
because it contains the wavefunctions
and why it can't access this
6.5
On Thu, Dec 3, 2020 at 10:49 AM Paolo Giannozzi
wrote:
> QE version?
>
> On Thu, Dec 3, 2020 at 7:07 PM Aaron Friesz wrote:
>
>> Hello,
>>
>> I am attempting to run pp.x to produce the signed psi^2 plot. I'm
>> getting an error regarding access to the restart file, however, I'm not
>> awar
QE version?
On Thu, Dec 3, 2020 at 7:07 PM Aaron Friesz wrote:
> Hello,
>
> I am attempting to run pp.x to produce the signed psi^2 plot. I'm getting
> an error regarding access to the restart file, however, I'm not aware that
> I'm asking the program to access the file. The CRASH file contain
Hello,
I am attempting to run pp.x to produce the signed psi^2 plot. I'm getting
an error regarding access to the restart file, however, I'm not aware that
I'm asking the program to access the file. The CRASH file contains the
following:
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