<div dir="ltr">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/<wbr>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 dir="ltr"><<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">
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<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="gmail-h5">
<br>
<div class="gmail-m_6551629114555292861moz-cite-prefix">On 25.11.2017 20:16, Mohammed
Khalafalla wrote:<br>
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<div>Dear all,<br>
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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/<wbr>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>
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Taibah University<br>
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KSA<br>
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<pre class="gmail-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="gmail-m_6551629114555292861moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
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