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<p><font face="Times New Roman">By the way, I suspect that the full
convergence tests package might only do the k-point convergence
test for a non-hf scf as adjusted by "x kgen".</font></p>
<p><font face="Times New Roman">If your doing an hf calculation,
does the test_conv-5.0.tar.gz have an hf feature that uses the
run_kgenhf_lapw for the k-point convergence test for the scf [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19131.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19131.html</a>
].<br>
</font></p>
<p><font face="Times New Roman">Also for the band structure k-point
convergence test, is test_conv-5.0.tar.gz changing how fine the
mesh is in case.klist_band (generated manually by hand,
automatically by own script or XCrysDen?) before proceeding with
run_bandplothf_lapw and "x spagehetti -hf" for an hf calculation
[
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18937.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18937.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19403.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19403.html</a>
].<br>
</font></p>
<div class="moz-cite-prefix">On 12/23/2019 1:33 AM, Gavin Abo wrote:<br>
</div>
<blockquote type="cite"
cite="mid:8f1c9cfb-872c-15a8-3961-ac70a441dce7@crimson.ua.edu">I
don't recall seeing "test_conv-5.0.tar.gz" before. I'm guessing
that is the newer version of the full convergence tests package at
[1] (unsupported at least by this group), which seems to not be
accessible to the public (and likely only accessible to and
perhaps supported by the private group [2]).
<br>
<br>
I'm guessing the algorithm that gets the gap value from the
valence band maximum (VBM) and conduction band minimum (CBM) is
not accurate for your calculation case. Therefore, I would most
likely go with the gap that you get yourself from the raw data
(case.spaghetti_ene [3] or [4]) of the band structure plot from
spaghetti.
<br>
<br>
If the differences are small like in [5], a percent difference [6]
of about 2% [= (1.54 eV - 1.51 eV)/{(1.54 eV + 1.51 eV)/2}*100%]
seems acceptable. I believe greater than about 5% in when you
should be concerned [7].
<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html">http://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html</a><br>
[2] <a class="moz-txt-link-freetext" href="https://www.facebook.com/groups/wien2k.Algeria/">https://www.facebook.com/groups/wien2k.Algeria/</a>
<br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15255.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15255.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15258.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15258.html</a><br>
[5]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19405.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19405.html</a><br>
[6]
<a class="moz-txt-link-freetext" href="https://www.webassign.net/question_assets/ncsucalcphysmechl3/percent_error/manual.html">https://www.webassign.net/question_assets/ncsucalcphysmechl3/percent_error/manual.html</a><br>
[7] <a class="moz-txt-link-freetext" href="https://socratic.org/questions/what-percent-error-is-too-high">https://socratic.org/questions/what-percent-error-is-too-high</a>
<br>
<br>
On 12/22/2019 11:36 PM, Peeyush kumar kamlesh wrote:
<br>
<blockquote type="cite">Dear Gavin Sir,
<br>
Thank you for your response.
<br>
I did k-point convergence test by a test package
"test_conv-5.0.tar.gz". I dont know whether it is gives
completely satisfactory results or not. If you have any other
package for kpt convergence kindly let me know, so that i can do
the right calculations. Also I used non shifted k-mash in the
calculations of the band gap.
<br>
<br>
Thank you so much!
<br>
Regards
<br>
Peeyush Kamlesh
<br>
</blockquote>
</blockquote>
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