<div> I am trying to study disentanglement of wannier with nanotube (10 0) by including several conduction bands.</div>
<div>There are some problems that i didnot come to for the cases of only valence bands included.</div>
<div>First , it takes me long time to reach the convergence thread for disentangle process. I just tried to tune dis_mix_ratio , but there is no much effect. In my calculation, I had included 130 bands for disentangling 100 WFs, it would take about 4000 iterations to reach convergence no matter what dis_mix_ratio i set to. This value is of course seriouly larger than the default value (200).
<div>Though there are a few parameters for disentanglement, i donot have much idea about </div>
<div>energy window settings for disentanglement and frozen energy window. Could we just set dis_win_min to conduction bands' bottom in my semiconducting cnt case ? I also tried to set frozen energy window , but there was no much effect for improving convergence. Could the proper frozen energy window improve convergence ? and would you please tell how to set up frozen energy window properly ?
<div>Another question is about large spreads for some WFs after wannierise.After wannierise process, there are mainly 3 groups of spreads of WFs. Spreads of first group are around 0.6- 0.7, while 1.6-2.4 are for second group. There are 2 WFs for third group, of spreads around
7.0 ,which are great larger than that of other two group. Does such result have proper physical meaning ?</div>
<div>Any comments will be appreciated. As far as i know, large spreads of WFs may not be suitable for tight binding calculation . Are there any methods or settings to obtain smaller spreads of WFs ? </div>
<div> hai-ping </div>