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

[Marzari Nicola]

Sure!

Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact

> On 11 Sep 2019, at 16:36, Soumyadeep <soumyadeep at rrcat.gov.in> wrote:
> 
> 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
> -------------------------------------------------------------------
> 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
> -------------------------------------------------------------------
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users