[Pw_forum] XSpectra and US or PAW pseudos?

[Delphine Cabaret]

Dear Adrian,

Concerning your first question,  v.5.0.2 contains a bug related to the 
parallelization
that could be at the origin of the regression you observed.
This bug has been corrected in the version available on the SVN.
I suggest you to go on with the v.5.0.2 for the moment.

Regards

D. Cabaret


Le 27/08/2015 21:58, Adrian Hühn a écrit :
> Dear Developers and Users,
>
> when using XSpectra everything goes fine when go through the following
> tutorial:
> http://www.ictp.it/~rgebauer/Matteo_XAS.tar.gz
> going further I could nicely reproduce the experimental carbon K-edge
> X-ray absorption spectrum using PBE.
> I could also generate spectra using this US pseudopotential:
>       http://theossrv1.epfl.ch/uploads/Main/NoBackup/pbe.0.3.1.tgz
> (of course it was also modified to generate the core-hole). Here seems
> to be a regression when using the latest version 5.2.0. At least I only
> got consistent results, when using v.5.0.2.
>
> Next I wanted to calculate the magnesium K-edge in Periclase. I tested
> the Mg pseudopotentials from the pslibraries, thereunder the NC and the
> USPP variants. BOTH lead to a segfault. I already messed with th
> generation parameters of the Mg pseudopotential and changed the
> r_paw(1)-parameter in the XSpectra input but no avail.
> I built QE with GCC 5.2 under Arch Linux on my local machine, but the
> problem applies at our cluster (using the Intel compiler) as well.
> Did I miss anything? The Inputs and results are added to the archives.
>
> I firstly planned to calculate Mg K-edge spectra of MgO2 species on a
> Au(111)-surface using PAW pseudopotentials, but I am willing to use USPP
> or NCPP if they work better with XSpectra.
>
> Regards
> Adrian Huehn
>
>
> Mulliken Institute for Theoretical Chemistry
> University of Bonn
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-- 
Delphine Cabaret
Maitre de Conférences

Sorbonne Universités
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