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

[Lorenzo Paulatto]

>    (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)

> 
>   (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 (iii) Now upf2plotcore.sh is obsolete.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

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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-- 
Lorenzo Paulatto - Paris