<html dir="ltr">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style id="owaParaStyle" type="text/css">P {margin-top:0;margin-bottom:0;}</style>
</head>
<body ocsi="0" fpstyle="1">
<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear
<font color="#000000" face="Tahoma" size="2">Mehmet,<br>
<br>
Thank you for the link to the PAW dataset and your advice regarding the convergence of DFT+U. As much as I'm willing to test this dataset , my current investigations require Ultrasoft or Norm conserving PP because of the limited implementation of PAW calculations
in Q.E. package. <br>
<br>
<br>
Best Regards,<br>
Mostafa<br>
MIT<br>
</font>
<div style="font-family: Times New Roman; color: #000000; font-size: 16px">
<hr tabindex="-1">
<div style="direction: ltr;" id="divRpF367432"><font color="#000000" face="Tahoma" size="2"><b>From:</b> Mehmet Topsakal [mtopsaka@umn.edu]<br>
<b>Sent:</b> Thursday, March 10, 2016 3:58 PM<br>
<b>To:</b> PWSCF Forum; Mostafa Youssef<br>
<b>Subject:</b> Re: [Pw_forum] Ultrasoft or Norm conserinvg PP for Ce<br>
</font><br>
</div>
<div></div>
<div>
<div dir="ltr">
<div>Dear Mostafa,</div>
<div><br>
</div>
<div>Please find our PAW potentials for rare-earth elements here : </div>
<div><a href="http://www.vlab.msi.umn.edu/resources/repaw/index.shtml" target="_blank">http://www.vlab.msi.umn.edu/resources/repaw/index.shtml</a></div>
<div>and our paper </div>
<div><a href="http://www.sciencedirect.com/science/article/pii/S0927025614005059" target="_blank">http://www.sciencedirect.com/science/article/pii/S0927025614005059</a></div>
<div><br>
</div>
<div>I've tested these for various different systems. I always compare QE and VASP results. </div>
<div>I have not noticed any discrepancy between my potentials and VASP.</div>
<div><br>
</div>
<div>You should be careful with the occupations. Usually it is necessary to enter occupations</div>
<div>by hand using starting_ns_eigenvalue(m,ispin,I) <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6307200" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6307200</a>. </div>
<div>Otherwise calculations do not converge !!!</div>
<div><br>
</div>
<div>Bests </div>
<div><br>
</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Mar 8, 2016 at 1:39 AM, Mostafa Youssef <span dir="ltr">
<<a href="mailto:myoussef@mit.edu" target="_blank">myoussef@mit.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
<div>
<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">Dear all,<br>
<br>
<br>
I wonder if there is a reasonably performing Ce PP, US or NC , with 12 valence electrons and non-linear core correction.
<br>
<br>
<br>
Thank you,<br>
Mostafa <br>
MIT<br>
</div>
</div>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
</blockquote>
</div>
<br>
<br clear="all">
<div><br>
</div>
-- <br>
<div class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr"><span style="font-size:12.8000001907349px">Mehmet Topsakal</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">Chemical Engineering and Materials Science,</span><br style="font-size:12.8000001907349px">
<span style="font-size:12.8000001907349px">University of Minnesota, Research Associate,</span>
<div style="font-size:12.8000001907349px"><a href="http://www.researchgate.net/profile/Mehmet_Topsakal" target="_blank">http://www.researchgate.net/profile/Mehmet_Topsakal</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>