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

2012-08-24 Thread yedu kondalu
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

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

2012-08-23 Thread t...@theochem.tuwien.ac.at
Hi, If the 2nd and 3rd lines of case.inhf are Tscreened (T) or unscreened (F) 0.165lambda then it is the screened YS-PBE0 which is used. For the unscreened PBE0, the 2nd line should be Fscreened (T) or unscreened (F) and the 3rd line absent. The description of