[Pw_forum] Effective Charges and US-PP

Eyvaz Isaev eyvaz_isaev at yahoo.com
Fri Dec 19 02:05:59 CET 2008

Hi Jacob,

What is your particular problem with US-PP ans Born charges? 
There will be no problem with such kind calculations using US-PP.


Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Materials Theory Division, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

--- On Fri, 12/19/08, Adam Jacobsson <adams_mejl at hotmail.com> wrote:

> From: Adam Jacobsson <adams_mejl at hotmail.com>
> Subject: [Pw_forum] Effective Charges and US-PP
> To: pw_forum at pwscf.org
> Date: Friday, December 19, 2008, 3:08 AM
> Hi everyone!
> I'm doing some phonon calculations with espresso right
> now. The available pseudo potentials for the atoms in the
> material I'm interested in are of the US kind so I was
> thinking about how to get the correct LO/TO splitting. As a
> test I run a calculation with .epsil. true for BaTiO3 using
> US PP and got a quite good agreement for the effective
> charges with the litterature (Zhong, King-Smith and
> Vanderbilt 1993) .
> Is that a coincidence given the information from
> http://www.pwscf.org/pseudo.html?
> Best,
> Adam Jacobsson,
> Diploma student
> The theoretical magnetism group
> Uppsala University
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