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Hi Prasenjit<br>
<br>
If you are interested in magnetic anisotropy energy (MAE) you can also try to relax structure with non-relativistic PBE and then perform scf with relativistic PZ to extract the MAE.. We have done many tests on Cobalt and Iron nanostructures and the result is
in fact very sensitive on the pseudo... This is quite annoying especially when you don't have any experimental data to validate your pseudo!!<br>
<br>
Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><span style="background-color:white; font-family:Times New Roman"><font color="black"><span dir="ltr" style="font-size:10pt"><span style="font-size:16px"></span></span></font></span><font face="Times New Roman"><b>Cyrille
Barreteau</b><br>
CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
<font face="Times New Roman">DTU Nanotech<br>
Ørsteds Plads, building 345E<br>
DK-2800 Kgs. Lyngby, DENMARK</font><br>
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</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 29 51 /</font></font></font><font face="Times New Roman">
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<br>
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(Dk)<br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr /</font><font face="Times New Roman"> cyrbar@nanotech.dtu.dk
<br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a>
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<div style="direction: ltr;" id="divRpF431828"><font face="Tahoma" size="2" color="#000000"><b>De :</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] de la part de Prasenjit Ghosh [prasenjit.jnc@gmail.com]<br>
<b>Envoyé :</b> samedi 1 novembre 2014 05:55<br>
<b>À :</b> PWSCF Forum<br>
<b>Objet :</b> Re: [Pw_forum] Relativistic ultrasoft pseudopotential for Co<br>
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<div>Hi Cyrille,<br>
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Good to hear from you. Things are going fine in Pune. Hope you and your family are doing fine.<br>
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Thanks for the information. Actually I had a old version of the PS library which had the norm-conserving PSP. I will try out the new version.<br>
<br>
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<div>My affiliation comes by default in my signature along with the mail. For some strange reason it did not happen in my last mail.
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<div class="gmail_extra">With regards,<br>
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<div class="gmail_extra">Prasenjit<br>
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-- <br>
<div class="gmail_signature">
<div dir="ltr">PRASENJIT GHOSH,<br>
IISER Pune,<br>
Dr. Homi Bhabha Road, Pashan<br>
Pune, Maharashtra 411008, India<br>
<br>
Phone: +91 (20) 2590 8203<br>
Fax: +91 (20) 2589 9790</div>
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<br>
<br>
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<div class="gmail_extra">
<div class="gmail_quote">On 31 October 2014 16:31, BARRETEAU Cyrille <span dir="ltr">
<<a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>></span> wrote:<br>
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Hi Prasenjit<br>
<br>
Hope everything is going fine in Pune...<br>
<br>
Have a look at the pslibrary. There is a relativistic pbe pseudo in the 1.0.0 version<br>
<a href="http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse&frs_package_id=41" target="_blank">http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse&frs_package_id=41</a><br>
<br>
Cyrille<br>
<br>
ps: Do not forget so give your affiliation...<br>
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<div style="font-family:Tahoma; font-size:13px"><font><span style="background-color:white; font-family:Times New Roman"><font color="black"><span dir="ltr" style="font-size:10pt"><span style="font-size:16px"></span></span></font></span><font face="Times New Roman"><b>Cyrille
Barreteau</b><br>
CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
<font face="Times New Roman">DTU Nanotech<br>
Ørsteds Plads, building 345E<br>
DK-2800 Kgs. Lyngby, DENMARK</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 29 51 /</font></font></font><font face="Times New Roman">
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 6 47 53 66 52 (mobile) (Fr)</font></font></font>
<br>
</font></font></font><font face="Times New Roman">+45 45 25 63 12<font face="Times New Roman"><font face="Times New Roman">/ +45 28 72 55 18
</font></font></font><font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">(mobile)</font></font></font></font></font></font></font></font></font></font>
(Dk)<br>
<font face="Times New Roman">email: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank">
cyrille.barreteau@cea.fr</a> /</font><font face="Times New Roman"> <a href="mailto:cyrbar@nanotech.dtu.dk" target="_blank">
cyrbar@nanotech.dtu.dk</a> <br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" target="_blank">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a>
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<div style="direction:ltr"><font face="Tahoma" color="#000000"><b>De :</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">
pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] de la part de Prasenjit Ghosh [<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>]<br>
<b>Envoyé :</b> vendredi 31 octobre 2014 11:12<br>
<b>À :</b> PWSCF Forum<br>
<b>Objet :</b> [Pw_forum] Relativistic ultrasoft pseudopotential for Co<br>
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<div>Dear all,<br>
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I was wondering if any one has full relativistic ultrasoft pseudopotential with PBE exchange correlation functional for Co and if so he/she can share it with me.<br>
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With regards,<br>
<br>
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Prasenjit<br>
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<br>
-- <br>
<div class="gmail_signature">
<div dir="ltr">PRASENJIT GHOSH,<br>
IISER Pune,<br>
Dr. Homi Bhabha Road, Pashan<br>
Pune, Maharashtra 411008, India<br>
<br>
Phone: +91 (20) 2590 8203<br>
Fax: +91 (20) 2589 9790</div>
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