[Pw_forum] (no subject)

[Eyvaz Isaev]

>what is the difference bewteen the two pseudo
> Ti.pw91-sp-van_ak.UPF and Ti.pw91-nsp-van_ak.UPF

sp- semi-core s and p electrons are considered as valence ones

n- in addition, non-linear core correction is included.

van- Vanderbilt type ultrasoft pseudopotetial

ak- thanks Axel Kohlmeyer.

Bests,
Eyvaz.

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


--- On Fri, 8/29/08, anna.ferrari at unito.it <anna.ferrari at unito.it> wrote:

> From: anna.ferrari at unito.it <anna.ferrari at unito.it>
> Subject: [Pw_forum] (no subject)
> To: pw_forum at pwscf.org
> Date: Friday, August 29, 2008, 5:28 PM
> dear all
> what is the difference bewteen the two pseudo
> 
> 
> Ti.pw91-sp-van_ak.UPF
> and
> Ti.pw91-nsp-van_ak.UPF
> 
> i see a different occupatrion in the header but i do not
> know what does it imply
> 
> 
> thanks again
> anna
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