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

[Soumyadeep]

Dear QE experts,

   I have some queries regarding XANES calculation using xspectra.x in 
Quantum Espresso distribution.

   (i) How to generate core-excited pseudopotentials starting from 
scratch/PP available in Psilibrary?

  (ii) Is it necessary to use PAW PP for XANES calculation or GGA-PBE 
will be enough for metallic systems?

(iii) Now upf2plotcore.sh is obsolete.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.

   please help.

With many thanks and best regards
Soumyadeep
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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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