[Pw_forum] XSpectra and US or PAW pseudos?

[Adrian Hühn]

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