[Pw_forum] (no subject)

[Eyvaz Isaev]

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

 
> so this combination is accetable?
> 
>   O  15.9994   O.pw91-van_ak.UPF
>   CU 63.54     Cu.pw91-n-van_ak.UPF
>   TI 47.90     Ti.pw91-nsp-van.UPF
>  ????
> 
The combination is acceptable from the point of view that you will not receive a message like "DFT's are incompatible". But no one can guarantee that final results will be OK. As Hande said you should do some simple  tests using these PsPs before studying of a complex system. As you have Oxygen in your system, it seems, it might be more complicated (like strongly correlated systems). 

Bests,
Eyvaz. 

> 
> >
> >
> > ------------------ Messaggio originale
> -------------------
> > Oggetto: Re: [Pw_forum] (no subject)
> > Da:      "Eyvaz Isaev"
> <eyvaz_isaev at yahoo.com>
> > Data:    Ven, 29 Agosto 2008, 3:59 pm
> > A:       "PWSCF Forum"
> <pw_forum at pwscf.org>
> >
> ----------------------------------------------------------
> >
> >>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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