Dear ?, (please read the instructions about posting to this Forum, signing
and affiliation)
Does your pseudo potential or PAW data set include the d orbital in the
valence of the atomic species? If yes, did you check in the file
'Modules/set_hubbard_l.f90' that the l for the element in question is set?
At least in version 6.4 of QE I did not find 'Sn'. If needed, please
modify the file, recompile and try again.
Well, I am just guessing...
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sat, 2 Nov 2019, 후신 부지드 wrote:
Hello,
As indicated in the literature (for example
https://www.sciencedirect.com/science/article/pii/S0927025616300672) people
apply a Hubbard potential around 8
or 9 eV to correct the band gap of pure SnS2 from around 1.3 eV with only GGA
to around 2 eV after applying U.
Knowing that Sn d orbital is closed shell orbital (d10), I applied U of 9 eV
but band gap is not changing unlike what is reported in the literature, is it
because it is closed shell, if so why it worked for other people ?
I'm attaching the result of the calculation with and without U, and the density
of states for both which look the same.
Best
[mdnform?OpenForm&[email protected]&[email protected]&key=E455F3F7280BDC0A492584A6004F55D7]
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