pao.energyshift
Hi Is the unit of pao.energysgift correct in manual? 0.02Ry is very large and causes that rc to be very short. Please see note in ref. 22 of this paper: Phys. Rev. B 2012, 85, 035108 I am not sure, but I think it should be 0.02 eV.
Hi Is the unit of pao.energysgift correct in manual? 0.02Ry is very large and causes that rc to be very short. Please see note in ref. 22 of this paper: Phys. Rev. B 2012, 85, 035108 I am not sure, but I think it should be 0.02 eV.