[QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation

[Soumyadeep]

Thanks for the answers.

On 03-03-2020 16:01, Lorenzo Paulatto wrote:
>>    (i) How to generate core-excited pseudopotentials starting from 
>> scratch/PP available in Psilibrary?
> 
> You take a reference pseudopotential from pslibrary, at the beginning
> of the file you usually find the input used to generate it with ld1.x
> You take this input and modify the all-electron configuration,
> removing one electron from the core. You will also have to specify the
> valence charge by hand, please check the ld1 manual (INPUT_LD1.html)
> 
According to you I have to set the parameter zval? If yes then how to 
set it for K-edge XANES calculation with core 1s core hole?


>> 
>>   (ii) Is it necessary to use PAW PP for XANES calculation or GGA-PBE 
>> will be enough for metallic systems?
> 
> PAW and GGA are not mutually exclusives. I'm not sure that XANES works
> with PAW though.
> 
>> 
>> (iii) Now upf2plotcore.sh is obsolete. Instead of that extract_core.x 
>> is advised to use. But How to make .wfc like output file using it? No 
>> examples are given.
> 
> I think there is a new version in QE 6.5 that works
> 
extract_core.x gives all the core states individually not like 
upf2plotcore.sh output which gave .wfc file. This problem can be solved 
by manually putting all the stuffs in single input file. upf2plotcore.sh 
is not working in QE-6.5


> cheers
> 
>> 
>>    please help.
>> 
>> With many thanks and best regards
>> Soumyadeep
>> -------------------------------------------------------------------
>> Soumyadeep Ghosh,
>> Senior Research Fellow,
>> Homi Bhabha National Institute (HBNI),
>> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
>> Mob: (+91)9424664553
>> User Lab: 0731244-2580
>> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
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with best regards
Soumyadeep