[Pw_forum] XSpectra and US or PAW pseudos?

[Delphine Cabaret]

Hello Adrian

You are right about the contradiction because  I wrote v5.0.2 twice in 
my email and I apologize for it (it was late). To be clear, it is the 
version v.5.2.0. that contains a bug. Thus it is better to use the v5.0.2.

Regards

Delphine

Le 28/08/2015 12:34, Adrian Hühn a écrit :
> 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
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-- 
Delphine Cabaret
Maitre de Conférences

Sorbonne Universités
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