[Pw_forum] Fully relativistic pseudopotential for Sb

["Masakatsu ITO(伊藤)"]

Dear Ari,

Thank you so much for your help.

> http://qe-forge.org/gf/project/pslibrary/
pslibrary.1.0.0.tar.gz
is great, which has now generated all what I need :

> mito at asccmp177:~/pslibrary.1.0.0> ./make_all_ps
>
> mito at asccmp177:~/RashbaEffectInTI/QEspresso/pslibrary.1.0.0> ls 
> rel-pbe/PSEUDOPOTENTIALS/ | egrep '(Sb|Te)'
> Sb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
> Sb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
> Sb.rel-pbe-n-kjpaw_psl.1.0.0.UPF
> Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
> Te.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
> Te.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
> Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF
> Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF

I am really grateful that lots of people help me.

with my best regards,
Masa


(3/17/14, 3:00 AM), Ari P Seitsonen wrote:
>
> Dear Masa,
>
>   In case you didn't find the solution yet, this is an FAQ, one "easy" 
> answer is:
>
> http://qe-forge.org/gf/project/pslibrary/
>
>     Greetings,
>
>        apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- 
>
>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Institut für Chemie der Universität Zürich, CH-8057 Zürich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
> On Fri, 14 Mar 2014, "Masakatsu ITO(伊藤)" wrote:
>
>> Dear all,
>>
>> I need a fully relativistic pseudopotential for Sb
>> so that I can simulate Sb2Te3 in the way which
>> is described in a paper , M. Kim, C.H. Kim, H.-S. Kim, and
>> J. Ihm, PNAS 109, 671 (2012).
>>
>> http://www.pnas.org/content/109/3/671.abstract
>>
>>
>> In that paper, the authors wrote that they used
>> Quantum Espresso with the fully relativistic pseudopotentials
>> including spin-orbital coupling and a plane wave basis
>> for Sb and Te. But the web site of Quantum Espresso
>> pseudopotential
>> http://www.quantum-espresso.org/pseudopotentials/
>> does not provide a fully relativistic pseudopotential for Sb.
>>
>> So I'd be really grateful if anybody send me that
>> pseudopotential file.
>>
>> with my best regards,
>> Masa
>>
>> Masakatsu ITO
>>
>> Green Nanoelectronics Collaborative Research Center
>> National Institute of Advanced Industrial Science and Technology
>> (AIST)
>>
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>
>
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