[QE-users] DFT + U not working on Sn 4d

[Ari P Seitsonen]

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 / Ari.P.Seitsonen at iki.fi / 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&sender=bouzid at skku.edu&receiver=users at lists.quantum-espresso.org&key=E455F3F7280BDC0A492584A6004F55D7]
>