<div dir="ltr">Thank you very much for your <span style="color:rgb(33,33,33);font-family:inherit;white-space:pre-wrap">detailed response.</span></div><div class="gmail_extra"><br><div class="gmail_quote">2017-03-28 3:48 GMT+02:00 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div class="m_7544408896199275156moz-cite-prefix">The NiO example [1] with 1 k-point gave
about 6 eV with the NiO_+.5-1 calculation taking about 36 cycles
[2,3]. N.B. [4], this is with 2.00 and not 20.3 in case.in1. I
believe the 20.3 in the paper may be a typographical error. At the
bottom of [1], there is the statement:<br>
<br>
Usually, it is better to just set the d energy 2-4 Ry above the
Fermi level.<br>
<br>
The Fermi level is not known when starting the calculation, but a
small value of about 0 is likely a reasonable assumption. So let
Fermi level = 0. Taking the lower value of 2 Ry from the
statement above. So took 2.00 for case.in1. I think the Fermi
level obtained after the calculation was about 0.5. If you round
that down, it becomes zero. So it seems the 0 was likely an okay
starting assumption.<br>
<br>
I suspect 1 k-point and 5 RKmax wouldn't be used if it was a
proper calculation, but the paper is an example such that it was
likely chosen for speed [5].<br>
<br>
For example, it looks like 100 k-points and 5.7 RKmax (instead of
1 k-point and 5 RKmax) were used in G. K. H. Madsen and P. Novak
calculation for Fe3O4 [6].<br>
<br>
Keep in mind that the Ueff values obtained from the Constrained
method are known to be of questionable accuracy [7].<br>
<br>
Rather than your two choices below, it is better to do convergence
tests [8-12].<br>
<br>
[1]
<a class="m_7544408896199275156moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf" target="_blank">http://susi.theochem.tuwien.<wbr>ac.at/reg_user/textbooks/<wbr>Constraint_U.pdf</a><br>
[2]
<a class="m_7544408896199275156moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg14460.html</a><br>
[3]
<a class="m_7544408896199275156moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html" target="_blank">http://wien2k-algerien1970.<wbr>blogspot.com/2016/08/how-to-<wbr>calculate-u-parameter-in-<wbr>nickel.html</a><br>
[4] <a class="m_7544408896199275156moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Nota_bene" target="_blank">https://en.wikipedia.org/wiki/<wbr>Nota_bene</a><br>
[5]
<a class="m_7544408896199275156moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15593.html" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg15593.html</a><br>
[6] <a class="m_7544408896199275156moz-txt-link-freetext" href="https://arxiv.org/abs/cond-mat/0412560v1" target="_blank">https://arxiv.org/abs/cond-<wbr>mat/0412560v1</a><br>
[7]
<a class="m_7544408896199275156moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12429.html" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg12429.html</a><br>
[8]
<a class="m_7544408896199275156moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15596.html" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg15596.html</a><br>
[9]
<a class="m_7544408896199275156moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/08/kpoint-convergence-test.html" target="_blank">http://wien2k-algerien1970.<wbr>blogspot.com/2016/08/kpoint-<wbr>convergence-test.html</a><br>
[10]
<a class="m_7544408896199275156moz-txt-link-freetext" href="https://www.beilstein-journals.org/bjnano/content/supplementary/2190-4286-2-45-S1.pdf" target="_blank">https://www.beilstein-<wbr>journals.org/bjnano/content/<wbr>supplementary/2190-4286-2-45-<wbr>S1.pdf</a><br>
[11]
<a class="m_7544408896199275156moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01700.html" target="_blank">http://www.mail-archive.com/<wbr>wien%40zeus.theochem.tuwien.<wbr>ac.at/msg01700.html</a><br>
[12]
<a class="m_7544408896199275156moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08186.html" target="_blank">http://www.mail-archive.com/<wbr>wien%40zeus.theochem.tuwien.<wbr>ac.at/msg08186.html</a>
<br><span class="">
<br>
On 3/27/2017 9:50 AM, karima Physique wrote:<br>
</span></div><span class="">
<blockquote type="cite">
<div dir="ltr">Thank you for your answer but i I noticed that Ueff
is very sensitive with the change of RKmax and Kpoint it is for
this I evoked this subject abd for example
<div>For K = 1 and RKmax 5 i found Ueff = 3.6 eV</div>
<div>But For K = 100 Points and RKmax 8.5 i found Ueff = 5.4 eV</div>
<div><br>
</div>
<div>5.4 and 3.6 are relatively far </div>
<div><br>
</div>
<div>What I really ask is that the choice of one point is it
mandatory? (as is indicated in the paper of <span style="color:rgb(80,0,80);font-size:12.8px">G. K. H. Madsen
and P. Novak</span>) or else I have to force these
parameters (a large number of Kpoint and rkmax> 7) which of
these two choices is good</div>
</div>
</blockquote>
<span></span>
</span></div>
<br>______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
<br></blockquote></div><br></div>