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

yedu kondalu nykondalu at gmail.com
Thu Aug 23 21:06:03 CEST 2012

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

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

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