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".
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 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19131.html
].
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 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18937.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19403.html
].
On 12/23/2019 1:33 AM, Gavin Abo wrote:
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]).
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.
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].
[1]
http://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html
[2] https://www.facebook.com/groups/wien2k.Algeria/
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15255.html
[4]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15258.html
[5]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19405.html
[6]
https://www.webassign.net/question_assets/ncsucalcphysmechl3/percent_error/manual.html
[7] https://socratic.org/questions/what-percent-error-is-too-high
On 12/22/2019 11:36 PM, Peeyush kumar kamlesh wrote:
Dear Gavin Sir,
Thank you for your response.
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.
Thank you so much!
Regards
Peeyush Kamlesh
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