[QE-users] data-file.xml not generated in outdir

[Michal Krompiec]

Dear Pietro,
Thanks, this explains a lot.
In case anybody else struggles with this: QE's new xml format can be read
by YAMBO's p2y if the latter is compiled with --with-p2y-version=qexsd (see
http://www.yambo-code.org/forum/viewtopic.php?f=12&t=1405).
Best,
Michal


Dr. Michal Krompiec

Adjunct Professor

School of Chemistry, University of Southampton

Highfield, Southampton SO17 1BJ, UK


and

Head of Computational Modelling | Performance Materials | Early Research
and Business Development

Merck


On Fri, 7 Sep 2018 at 15:50, Pietro Davide Delugas <pdelugas at sissa.it>
wrote:
>
> Hello
>
> in the latter versions of pw the xml data file has a new format and is
called data-file-schema.xml instead of data-file.xml,
>
> If you are using version 6.3 you can still compile the program in order
to use the old format, you have just to pass the --disable-xml option to
the configure script.
>
> This configure option will be no longer present in the next releases and
its already unavailable in the development version.
>
> kind regards - pietro
>
>
>
> On 09/07/2018 04:33 PM, Michal Krompiec wrote:
>
> Hello,
> I'm trying to use QE with YAMBO. I start with an scf calculation followed
by nscf calculation (with wf_collect = .true. and restart_mode =
"from_scratch" in &control), but data-file.xml is not generated in outdir
(but all the other files are!). This is happening even if I use the
examples from a YAMBO tutorial (so it is not a simple error in my input
file, I suppose).
> What can be the source of the problem?
> Thanks,
> Michal
>
> Dr. Michal Krompiec
> Adjunct Professor
> School of Chemistry, University of Southampton
> Highfield, Southampton SO17 1BJ, UK
>
> and
> Head of Computational Modelling | Performance Materials | Early Research
and Business Development
> Merck
>
>
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