<div>Dear developers :</div>
<div> I have several questions about distentangle process giving in SMV paper. We should set an energy window for distentangle process , while my question is about this energy window's setting. Should all bands in the energy window be included in the distentangle process ? The nscf calculation includes 'nbnd' bands, which cannot insure all bands included
<div>in the energy window. So, how to confirm oneself that all bands are included in this energy window ? Just count bands in this window , and make sure there are several bands above this window ?</div>
<div> Another question is about wannierise process for metal cnt. I just wanna repeat yongsu's work on pristine cnt , and obtain the minimal basis for cnt. But there are some problems i donot understand clearly. Just with occupied bands for wannierise, there is no problem both fo semi/metal cnt to reach convergence. One of my confusion is why could wannierise reach
<div>convergence without distentangle process in metal cnt since i just set 'num_wan' to the number of valence bands ? Why fermi surface effect in metal cnt donot affect this wannierise process ? What we need to consider is the degenerate bands in distentangle process , is it right ? Next i consider '
2.5 orbitals per atom' to distentangle WFs. Just with exact 'nat X 2.5' bands for 'nscf' calculation , it is difficult to reach convergence in wannierise process ,</div>
<div>Does this problem relate to 'not all bands inculded in the energy window ' ?</div>
<div>Thanks for your patience and time !</div>