[Wien] Calculation of band gap using PBE0 and YS-PBE0

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Thu Aug 23 21:26:17 CEST 2012


If the 2nd and 3rd lines of case.inhf are

T            screened (T) or unscreened (F)
0.165        lambda

then it is the screened YS-PBE0 which is used. For the unscreened PBE0,
the 2nd line should be

F            screened (T) or unscreened (F)

and the 3rd line absent. The description of case.inhf is on page 97
of the UG.

F. Tran

On Fri, 24 Aug 2012, yedu kondalu wrote:

> Dear all,
>      We are trying to calculate the band gaps with hybrid functionals (PBE0
> and YS-PBE0) implemented in Wien2k-12.1.  For learing these calculations,
> we started with Si using  indxc=13 in Si.in0, indxc=52 in Si.in0 grr and
> alpha=0.25. We performed the calculations by following the instructions
> given in user guide (Sec. 4.5.8)  and the calculations were  completed
> successfully,  also, the band gap is improved.  Now, I have the following
> queries,
> 1) The obtained band gap using above process is whether for PBE0 or YS-PBE0
> ?
> 2)  If possible, please give more detail steps for calculations for YS-PBE0
> hybrid functional ( Because user guide having very less information
> regarding YS-PBE0) ?
> Thanks in advance
> Regards

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