[Pw_forum] MD-GIPAW problem

[Ari P Seitsonen]

Dear Aleksander,

   It looks to me that the problem does not actually come from the first 
species but from the subsequent ones: Have you tried modifying the section

<PP_GIPAW_FORMAT_VERSION>
0.1
</PP_GIPAW_FORMAT_VERSION>

into

<PP_GIPAW_FORMAT_VERSION>
1
</PP_GIPAW_FORMAT_VERSION>

for Al/Si/O?

   As a consolation the new versions will be able both inputs ("1" as well 
as "0.1"), so in the future this will no longer be necessary. Sorry for 
the inconvenience (I might be the guilty one for this "feature")!

     Greetings from the Zürich-mentioned-in-your-mail, :)

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Mon, 31 Mar 2014, Aleksander Jaworski wrote:

> Dear QE users and developers,
>
> my name is Aleksander, I'm a PhD student at the Division of Physical
> Chemistry at the Stockholm University. My research focuses on structural
> studies of glasses using solid state nuclear magnetic resonance
> spectroscopy. Since last autumn, when I have attended CECAM workshop in
> Zürich on calculating NMR and EPR parameters using GIPAW method, I'm
> getting in to the Quantum Espresso code hoping for getting support and
> better assignments for my experimental NMR data.
>
> I've got pw and gipaw running for the reference crystalline compounds, but
> I have problems when it comes to the glasses.
>
> I can not get the pw.x calculations running for the structures of the
> glasses, which have been created from classical MD simulations
> trajectories. When looking at the input in the xcrysden, the structures
> seem to be ok (according to me).
>
> I'm attaching input and output files.
>
> The error which I'm getting:
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     Error in routine read_pseudo_gipaw (1):
>     Reading pseudo file
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>     stopping …
>
> ….is suggesting problems with pseudopotential, but exactly same
> pseudopotential (Sc.pbe-spn-kjpaw_psl.0.2.3.UPF) seems to work for the
> crystalline systems which I have tested. At least I'm not getting any
> errors then and calculations converge.
>
> I think the <PP_PAW_FORMAT_VERSION> and <PP_GIPAW_FORMAT_VERSION> tags are
> not the case, because I simply can not find them in the mentioned
> pseudopotential file.
>
> I went across the mailing list archive and the manuals, and I cannot
> conclude what is wrong in this case.
>
> I would really appreciate if more experienced users could take a look on
> the input and share with me hints and suggestions how to solve this
> problem.
>
>
> best regards,
> Aleksander Jaworski
>
> PhD student
> Physical Chemistry Division
> Stockholm University
>