<div dir="ltr"><div><div><div>Dear Vahid,<br><br></div>Thank you for your guidance. <br>It contains NC fully relativistic PS for many elements. But unfortunately It doesn't have any thing for W. <br><br></div>Best<br></div>Eliya<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Dec 5, 2017 at 2:14 AM, Vahid Askarpour <span dir="ltr"><<a href="mailto:vh261281@dal.ca" target="_blank">vh261281@dal.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word;line-break:after-white-space">
The website <a href="http://theossrv1.epfl.ch/Main/Pseudopotentials" target="_blank">http://theossrv1.epfl.<wbr>ch/Main/Pseudopotentials</a> has untested NC fully relativistic PSP for both PBE and PZ (LDA). They are in the files rel-pbe.0.3.1.tgz and rel-pz.0.3.1.tgz.
<div><br>
</div>
<div>Cheers,</div>
<div><br>
</div>
<div>Vahid</div><span class="HOEnZb"><font color="#888888">
<div><br>
</div>
</font></span><div><span class="HOEnZb"><font color="#888888">Vahid Askarpour<br>
Department of Physics and Atmospheric Science<br>
Dalhousie University,<br>
Halifax, NS, Canada</font></span><div><div class="h5"><br>
<br>
<div>
<blockquote type="cite">
<div>On Dec 4, 2017, at 12:00 PM, Eliya Asmani <<a href="mailto:eliya6191@gmail.com" target="_blank">eliya6191@gmail.com</a>> wrote:</div>
<br class="m_6251774618737480161Apple-interchange-newline">
<div>
<div dir="ltr">
<div>
<div>Dear Lorenzo,<br>
<br>
</div>
Thanks for your reply. <br>
<br>
I want to calculate optical properties and it is important to consider SOC in our calculations. About norm-conserving pseudopotential, I'm not sure. But I don't know why it is usually used the norm-conserving PP. I would be glad somebody can give me any suggestions
about it.<br>
<br>
</div>
Best,<br>
<span class="m_6251774618737480161gmail-im">Eliya Asmani,<br>
<br>
School of Physics, Institute for Research in Fundamental Sciences (IPM)<br>
Tehran, Iran</span><br>
<br>
<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Dec 4, 2017 at 11:21 AM, Lorenzo Paulatto <span dir="ltr">
<<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<span>> I would like to perform calculations for w and Te with SOC effect. I<br>
</span>> could not find full relativistic _normconserving_ pseudopotential for<br>
> them.<br>
<br>
Hello,<br>
why do you need this specific combination? I cannot think of any code<br>
that can do SOC but not US. Mostly thanks to Andrea Dal Corso being the<br>
main author of both.<br>
<br>
That said, I was able to re-generate some of the SG15-ONCV<br>
pseudopotentials (which are norm-conserving) with the full-relativistic<br>
version of the ONCV code, without too much hassle, just spending a day<br>
reading the documentation and testing.<br>
<br>
Disclaimer!<br>
Please note that:<br>
1. I am in no way related to the SG15 library or the ONCV code<br>
2. I do not have time to support every code in the world.<br>
<br>
Please do NOT ask ME for help on this subject, I won't provide any.<br>
<br>
kind regards<br>
<span><br>
<br>
> As I know in PSlibrary, we can make just for Ultrasoft and PAW<br>
> pseudopotentials.<br>
><br>
> Can someone quid me to find it?<br>
><br>
> Eliya Asmani,<br>
> Postdoctoral Researcher<br>
> School of Physics, Institute for Research in Fundamental Sciences (IPM)<br>
> Tehran, Iran<br>
><br>
><br>
><br>
><br>
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<span class="m_6251774618737480161HOEnZb"><font color="#888888"><br>
--<br>
Lorenzo Paulatto - Paris<br>
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