<html dir="ltr">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style><style type="text/css" id="owaParaStyle">P {margin-top:0;margin-bottom:0;}</style>
</head>
<body dir="ltr" fpstyle="1" ocsi="0">
<div style="direction: ltr;font-family: Times New Roman;color: #000000;font-size: 10pt;">
<div>Hi</div>
<div><br>
</div>
<div>Look at dojo pseudo you might find what you need.<br>
</div>
<div><br>
</div>
<div><a href="http://www.pseudo-dojo.org/" target="_blank">http://www.pseudo-dojo.org/</a></div>
<div><br>
</div>
<div>good luck..<br>
</div>
<div>Cyrille<br>
</div>
<div><br>
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px"><font size="2">========================<br>
</font>
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma; font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma; font-size:13px"><font size="2"></font>
<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">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
</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 38 56 /</font></font></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) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
</font><font size="2">========================</font></div>
</div>
</div>
</div>
<span style="background-color:white; font-family:Times New Roman"><font size="2" color="black"><span dir="ltr" style="font-size:10pt"><font size="2"><span style="font-size:16px"></span></font></span></font></span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div style="font-family: Times New Roman; color: #000000; font-size: 16px">
<hr tabindex="-1">
<div id="divRpF708620" style="direction: ltr;"><font size="2" face="Tahoma" color="#000000"><b>De :</b> users [users-bounces@lists.quantum-espresso.org] de la part de Gopalan, Sanjay [Sanjay.Gopalan@utdallas.edu]<br>
<b>Envoyé :</b> lundi 1 avril 2019 22:42<br>
<b>À :</b> users@lists.quantum-espresso.org; developers@lists.quantum-espresso.org<br>
<b>Objet :</b> [QE-users] Norm Conserving Pseudopotential - For Tungsten (W) - LDA<br>
</font><br>
</div>
<div></div>
<div>
<div id="divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:rgb(0,0,0); font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<p><span id="ms-rterangepaste-start"></span></p>
<div>
<p>Dear all,</p>
<p><br>
</p>
<p>I have been trying to get a fully relativistic Norm Conserving LDA pseudopotential for Tungsten(W). The pslibrary versions 1.0.0 and 0.3.1 does not have for Tungsten(W). The pseudopotentials generated from abinit and SG15 by
<span>D. R. Hamann</span> contains only PBE. Can anyone give me a link to get the NC LDA pseduopotentials for W?</p>
<p><br>
</p>
<p>Or I can generate the pseudopotential with ld1.x with the input file below but I am missing some element-specific parameter marked as '?'<br>
</p>
<p><br>
</p>
<div> &input<br>
title='W',<br>
zed=74.0,<br>
rel=2,<br>
config='[Xe] 4f14 5d5.0 6s1 6p0',<br>
iswitch=3,<br>
dft='LDA'<br>
/<br>
&inputp<br>
pseudotype=2,<br>
file_pseudopw='W.rel-pz-n-nc.UPF',<br>
lloc=0,<br>
nlcc=.true.,<br>
tm=.true.<br>
/<br>
3<br>
5P 2 1 0.00 0.00 ? ? 0.0<br>
4D 3 2 5.00 0.00 ? ? 0.0<br>
5S 1 0 1.00 0.00 ? ? 0.0</div>
<div><br>
</div>
<div>I would like to know the values in place of '?' and how to get that?</div>
<div><br>
</div>
<div>Thank you</div>
Sanjay Gopalan</div>
<span id="ms-rterangepaste-end"></span><br>
<p></p>
</div>
</div>
</div>
</div>
</body>
</html>