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<div class="moz-cite-prefix">Dear Ari,<br>
<br>
Thank you so much for your help.<br>
<br>
<blockquote type="cite"><a class="moz-txt-link-freetext" href="http://qe-forge.org/gf/project/pslibrary/">http://qe-forge.org/gf/project/pslibrary/</a>
<br>
</blockquote>
pslibrary.1.0.0.tar.gz<br>
is great, which has now generated all what I need :<br>
<br>
<blockquote type="cite"><a class="moz-txt-link-abbreviated" href="mailto:mito@asccmp177:~/pslibrary.1.0.0">mito@asccmp177:~/pslibrary.1.0.0</a>>
./make_all_ps<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:mito@asccmp177:~/RashbaEffectInTI/QEspresso/pslibrary.1.0.0">mito@asccmp177:~/RashbaEffectInTI/QEspresso/pslibrary.1.0.0</a>>
ls rel-pbe/PSEUDOPOTENTIALS/ | egrep '(Sb|Te)'<br>
Sb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>
Sb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF<br>
Sb.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>
Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF<br>
Te.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>
Te.rel-pbe-dn-rrkjus_psl.1.0.0.UPF<br>
Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>
Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF<br>
</blockquote>
<br>
I am really grateful that lots of people help me.<br>
<br>
with my best regards,<br>
Masa<br>
<br>
<br>
(3/17/14, 3:00 AM), Ari P Seitsonen wrote:<br>
</div>
<blockquote
cite="mid:alpine.LSU.2.00.1403161857540.4467@pcihserv.uzh.ch"
type="cite">
<br>
Dear Masa,
<br>
<br>
In case you didn't find the solution yet, this is an FAQ, one
"easy" answer is:
<br>
<br>
<a class="moz-txt-link-freetext" href="http://qe-forge.org/gf/project/pslibrary/">http://qe-forge.org/gf/project/pslibrary/</a>
<br>
<br>
Greetings,
<br>
<br>
apsi
<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
<br>
Ari Paavo Seitsonen / <a class="moz-txt-link-abbreviated" href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> /
<a class="moz-txt-link-freetext" href="http://www.iki.fi/~apsi/">http://www.iki.fi/~apsi/</a>
<br>
Institut für Chemie der Universität Zürich, CH-8057 Zürich
<br>
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
<br>
<br>
<br>
On Fri, 14 Mar 2014, "Masakatsu ITO(伊藤)" wrote:
<br>
<br>
<blockquote type="cite">Dear all,
<br>
<br>
I need a fully relativistic pseudopotential for Sb
<br>
so that I can simulate Sb2Te3 in the way which
<br>
is described in a paper , M. Kim, C.H. Kim, H.-S. Kim, and
<br>
J. Ihm, PNAS 109, 671 (2012).
<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.pnas.org/content/109/3/671.abstract">http://www.pnas.org/content/109/3/671.abstract</a>
<br>
<br>
<br>
In that paper, the authors wrote that they used
<br>
Quantum Espresso with the fully relativistic pseudopotentials
<br>
including spin-orbital coupling and a plane wave basis
<br>
for Sb and Te. But the web site of Quantum Espresso
<br>
pseudopotential
<br>
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/pseudopotentials/">http://www.quantum-espresso.org/pseudopotentials/</a>
<br>
does not provide a fully relativistic pseudopotential for Sb.
<br>
<br>
So I'd be really grateful if anybody send me that
<br>
pseudopotential file.
<br>
<br>
with my best regards,
<br>
Masa
<br>
<br>
Masakatsu ITO
<br>
<br>
Green Nanoelectronics Collaborative Research Center
<br>
National Institute of Advanced Industrial Science and Technology
<br>
(AIST)
<br>
<br>
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</blockquote>
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