[Wien] Band gap using HF potential

Peeyush kumar kamlesh peeyush.physik.rku at gmail.com
Sat Aug 10 16:53:49 CEST 2019


Sir,
As we know that hf potential is too much expansive in comparison of LDA and
GGA, so I want to know the following:
1. When I run the command init_hf_lapw, Should I put same number of
k-points in fbz which I used during init_lapw?
2. Can I calculate band gap of semiconducting compounds using reduced
k-mesh in hf potential?
3. What precautions should I use during running hf potential?
4. Is there any need to *converge* the values of alpha, Lambda, *gmax,
lmaxe & lmaxv* in *case.inhf* file? If yes, then what will be the procedure?


Thanking you!
Peeyush Kumar Kamlesh
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