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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
