<div><div dir="auto">Dear Thomas,</div><div dir="auto">Thank you so much.</div><div dir="auto">Regards</div><div dir="auto">Mohammed</div><div dir="auto"><br></div><div dir="auto"><br></div><br><div class="gmail_quote"><div>On Thu, Nov 30, 2017 at 3:06 PM Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<p>Dear Mohammed,</p>
<p>it's hard to give a general advice also because I didn't do many
calculation with rare earth elements. Just checking the headers of
the pseudos from the vlab side it seems both pseudos (LDA and GGA)
have the same states in valence (l_max=3,
number_of_wfc=number_of_proj=8). Did you try what they suggest on
their side, i.e.:<br>
<br>
"In some cases, defining orbital occupations
(starting_ns_eigenvalue tag in Quantum ESPRESSO) is essential in
order to converge calculations."<br>
<br>
Maybe this can help to achieve convergence!? Otherwise, it might
also help to ask them... Or try using the PAW pseudos from the
pslibrary without the f-states, e.g.,
Sm.pbe-spdn-kjpaw_psl.1.0.0.UPF (or the ultrasoft one:
Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF).</p>
<p>And, of course, try what Karim and Ari said:<br>
- increase ecutrho<br>
- maybe ferromagnetic starting guess is wrong and you have to go
for anti-ferromagnetic<br>
</p>
<p>Regards</p></div><div bgcolor="#FFFFFF" text="#000000">
<p>Thomas<br>
</p></div><div bgcolor="#FFFFFF" text="#000000">
<br>
<div class="m_-1046071915429643870moz-cite-prefix">On 30.11.2017 11:43, Mohammed
Khalafalla wrote:<br>
</div>
<blockquote type="cite">
<div>Dear <span style="font-size:12.8px;white-space:nowrap">Thomas,</span>
<div><span style="font-size:12.8px;white-space:nowrap">Thank you
very much for your comments and suggestions. </span></div>
<div><span style="font-size:12.8px;white-space:nowrap">You are
right the PBE pseudos from </span><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> contains
f-states, but not the LDA ones (I noticed this simply by
looking for f-states within the pseudo files). So let me
double check, shall I use the LDA ones instead?</div>
<div>Thanks ones more.</div>
<div>Regards,</div>
<div>Mohammed</div>
<div><br>
</div>
<div> </div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On 29 November 2017 at 11:24, Thomas
Brumme <span><<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<p>Dear Mohammed,<br>
<br>
adding to the comments of Karim and Ari, I think that
you should consider using a pseudo without f-states -
of course depending on what you want to
predict/calculate. In the end, you use DFT+U to
correct for the errors of DFT but putting the f-states
into the core is a first approximation to this idea.
And the standard ecutrho of 4 times ecutwfc is
definitely not enough for PAW potentials if the f
shell is included.</p>
<p>Regards</p>
<p>Thomas</p>
<div>
<div class="m_-1046071915429643870gmail-h5"> <br>
<div class="m_-1046071915429643870gmail-m_6551629114555292861moz-cite-prefix">On
25.11.2017 20:16, Mohammed Khalafalla wrote:<br>
</div>
</div>
</div>
<blockquote type="cite">
<div>
<div class="m_-1046071915429643870gmail-h5">
<div>
<div>
<div>
<div>
<div>
<div>
<div>Dear all,<br>
</div>
I could not achieve scf convergence in
Sm2La2O6 (the input file is attached
herewith). This was the case even
after several 'restart' of the
calculation with different
pseudpotentials specially for 'O'
atom. I guess I used well tested PAW
psedu for rare earth from <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><br>
</div>
I used recommended hubbard potentials
and spin polarization, but no change.
Generally I found convergence in (Sm,O)
system to be difficult. Can you kindly
let me know which parameter set-up would
determine successful convergence in
(Sm,O) system?<br>
</div>
Regards,<br>
</div>
Mohammed A. H. Khalafalla (PhD)<br>
</div>
Taibah University<br>
</div>
KSA<br>
<div>
<div><br>
</div>
</div>
</div>
<br>
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<br>
</div>
</div>
<span class="m_-1046071915429643870gmail-">
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<pre class="m_-1046071915429643870gmail-m_6551629114555292861moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="m_-1046071915429643870gmail-m_6551629114555292861moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
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<pre class="m_-1046071915429643870moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="m_-1046071915429643870moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
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