<div dir="rtl"><p class="gmail-PreformattedText" style="margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Liberation Mono",serif"><span lang="EN">Thanks Pandey for your kind help.</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Liberation Mono",serif"><span lang="EN">Actually 60,000 k-points done
parallel without iterative denationalization gave the ENERGY
convergence better than ~5X10^-8 and charge convergence better than 9*10^-5. Basically,
same magnetic moment. (E=-77040.4697676 Ryd; MMTOT=16.645).</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Liberation Mono",serif"><span lang="EN">But your calculations were done more efficiently,
so 6000 k-points were enough.</span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Liberation Mono",serif"><span lang="EN">Dear Laurie, I used the RMT for few
other phases with RTM(Nd)=2.7. That's why I wanted to stay with the same large RMT. I did
try RMT(Nd)=2.5, with HDLOs for d and f electrons and got the same energy warning.
I'm not sure what's happened, but right now I plan to repeat k-test with
RMT(Nd)=2.5, better charge convergence (maybe even cc 0.00001 as was done by Pandey)
and without iterative denationalization. </span></p>
<p class="gmail-PreformattedText" style="margin:0in 0in 0.0001pt;font-size:10pt;font-family:"Liberation Mono",serif"><span lang="EN" style="font-size:10.5pt;font-family:Georgia,serif;color:rgb(24,24,24);background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"> “Failure is instructive. The person who really
thinks learns quite as much from his failures as from his successes.” </span>― <span class="gmail-authorortitle"><b><span lang="EN" style="font-size:10.5pt;font-family:Helvetica,sans-serif;color:rgb(51,51,51);background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">John Dewey</span></b></span><span lang="EN"> </span></p></div><br><div class="gmail_quote"><div dir="rtl" class="gmail_attr">בתאריך יום ו׳, 25 בינו׳ 2019 ב-1:32 מאת Tribhuwan Pandey <<a href="mailto:tribhuwan.physics@gmail.com">tribhuwan.physics@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear Victor, and Wien2k developers,<br></div><div><br></div><div>I recently ran some calculations on bulk Nd, and I thought of adding some points to this discussion. There are few differences between mine and Victor's calculations: I am using <b>wien2k-14.1 (built with intel compiler and fftw), APW basis</b>, <b>Nd RMT: 2.44, RKmax: 9.33, and GMax = 12.0</b></div><div><br></div><div>I first ran the calculations with -cc 0.0001, once calculations was converged to eliminate the
possibility of false convergence, I
cranked it up to 0.00001.</div><div><br></div><div>Below it the convergence with respect to K points:</div><div><br></div><div>K-points in the full Energy (RyD) <br></div><div> Bz MMTOT<br></div><div> 300 -77040.47848889 16.54268<br></div><div>1200 -77040.47806017 16.75716 </div><div>6000 -77040.47815237 16.79681<br></div><div>12000 -77040.47815397 16.80318 <br></div><div>24000 -77040.47815103 16.80044<br></div><div>30000 -77040.47815007 16.80171<br></div><div>36000 -77040.47814952 16.80263<br></div><div><br></div><div><br></div><div>In my calculations energy convergences reasonably well (0.01 meV) with respect to K-points.</div><div><br></div><div>PS. Victor, I am sharing my files at this link <br></div><div><br></div><div><a href="https://drive.google.com/file/d/1rOKoRph6zVAkgAUjc64-Xgi6av3XmdSU/view?usp=sharing" target="_blank">https://drive.google.com/file/d/1rOKoRph6zVAkgAUjc64-Xgi6av3XmdSU/view?usp=sharing</a></div><div><br></div><div>if it helps to track down the issue. Not sure if your problem occurs from the different wien versions, which is quite unlikely.</div><div><br></div><div>Hope it helps.</div><div><br></div><div>Thanks</div><div>Pandey<br></div><div><br>-- <br><div dir="ltr" class="gmail-m_2169139814467007785gmail-m_-3914775536059140654gmail-m_-290576469491208407gmail-m_-1969466581765591597gmail-m_5851161531582478226gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><font face="arial,helvetica,sans-serif">____________________________________________<br>____________________________________________<br>Tribhuwan Pandey, Ph. D<br>Postdoctoral Research Associate<br></font></div><div><font face="arial,helvetica,sans-serif">Condensed Matter Theory Group </font></div><div><font face="arial,helvetica,sans-serif">Materials Science and Technology Division<br></font></div><div><font face="arial,helvetica,sans-serif">Oak Ridge National Laboratory, Oak Ridge, USA</font><font face="arial,helvetica,sans-serif"><br>_____________________________________________<br>_____________________________________________<br><br></font></div><font face="arial,helvetica,sans-serif"></font><p><i><b><br></b></i></p><i><b></b></i><i><b></b></i></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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