Re: [Wien] [partially solved] help is needed for case.inkram file (scissors operator)

2016-12-03 Thread Xavier Rocquefelte
Dear Bhamu The Fermi level when expressed in Rydberg is given with respect to the printed value in the scf file. In contrast, by convention the Fermi level is fixed at 0 when given in eV. In your case, if you have the following data :FER = +0.134 Ry, it means that you must supply this value

Re: [Wien] [partially solved] help is needed for case.inkram file (scissors operator)

2016-12-03 Thread Dr. K. C. Bhamu
Dear Experts, I applied scissors operator in energy bands (now Ef is at VMB, previously it was in the middle of VBM and CMB). I reduced :FER in the case.insp. I still have two queries: 1) I think we do not need to change anything for DOSS. is it? 2) If I CBM upward, should I adjust/ apply scissor