Dear Anuja Chanana,
I don't think it is the pseudo which gives problems in one case and none
in the other. Looking at the structure I guess that you want to
simulate an isolated
layer in the hexagonal system, don't you? Otherwise it would make no
sense to have a vacuum of 6 Angstrom. But then, why do you have only
6 Angstrom? And why do you use k-point sampling in a non-periodic direction?
Furthermore, your in-plane k-point sampling is different in both systems which
could explain other differences!? If you really want to simulate a 2D
system have a look at the input variable
assume_isolated='2D'
Otherwise, if you don't want to simulate a 2D system, please check your
structures with, e.g., XCrysDen.
Regards
Thomas Brumme
Zitat von Anuja Chanana <[email protected]>:
Hello all,
I am trying to converge a hexagonal and cubic system of BN. The cubic
system shows a convergence while the hexagonal system doesn't, though the
parameters are the same. I guess there might be some issue in the Nitrogen
pseudopotential. Can you please look into the issue?
PFA the input files for both the systems.
Thanks and Regards
Dr. Anuja Chanana
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2:41:41 PM
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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: [email protected]
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