[QE-users] hp.x code overestimates Hubbard U value

Soumyadeep soumyadeep at rrcat.gov.in
Wed Sep 11 16:35:37 CEST 2019


Dear QE users,

   I am getting a overestimated value of Hubbard parameters using hp.x 
executable of Quantum Espresso. My material is iron based 
superconductors (LiFeAs) for which "U" lies between 3.0-3.5 eV, but 
using this code I get it around 6.4-6.5 eV.

   Can anyone find out possible mistakes?

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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