[Pw_forum] (no subject)

[anna.ferrari at unito.it]

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

????


>
>
> ------------------ 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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>
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