Hello Delphine, thanks for your quick reply! This seems to be a contradiction to my observations. Maybe I did not write this in detail, but I was only able to get sensible results when calculating diamond USPP spectra with v.5.0.2. The same setup fails with the recent v.5.2.0. To be more specific: Both PWscf and the XSspectra calculations run on both versions, but the data from "xanes.dat" is useless on the recent 5.2.0. I uploaded the setups. http://www.file-upload.net/download-10870211/diamondh_uspp_5.0.2.tar.gz.html http://www.file-upload.net/download-10870213/diamondh_uspp_5.2.0.tar.gz.html
Concerning my problem with periclase or magnesium pseudopotentials (my last trials are with NC): do you think this could also trigger the segmentation fault? I recompiled QE 5.0.2 without parallelization (./configure --disable-parallel) but this does not make any difference. At I deeper look I can see, that the code fails at the same point, perhaps when "paw_recon(xiabs)" is accessed. espresso-5.0.2/XSpectra/src/xspectra.f90:461 or espresso-5.2.0/XSpectra/src/xspectra.f90:592 [code] 456 ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ 457 ! Reads reconstruction files 458 ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ 459 460 CALL read_core_abs(filecore,core_wfn) 461 IF ( .NOT. paw_recon(xiabs)%gipaw_data_in_upf_file ) & ! SEGFAULT ! 462 CALL read_recon ( filerecon(xiabs), xiabs, paw_recon(xiabs) ) !*apsi [\code] Am 28.08.2015 um 00:56 schrieb 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 >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
