[Wannier] parameter to control convergence

[Tadashi Ogitsu]

>

Dear Jonathan,

Thanks for the new pw2wannier90 programs to save some memory size.  
Finally, I got it run without error/warning or crash. Now, let me  
come back to the original topic which is the assessment of the  
quality of MLWF.


> 2- That the MLWF are essentially real (the plotting routine tells  
> you this)
>

Smaller Im/Re ratio is better, right? Generally speaking, how small  
one should expect?

I've checked the routine. It calculate the phase at the position that  
the MLWF's amplitude gets max, and subtract the phase from the MLWF  
at each grid point. Then, calculate absolute value of Im/Re ratio  
where the MLWF's amplitude get large than 0.01, and printout the  
maximum number for each MLWF. Do I understand correctly?

With my beta-boron, MLWFs are very well localized (around 1.5A) but  
Im/Re ratio are still large, the largest one is 340(!). I'm wondering  
what is the implication (or wrong)... Is it mixing unconnected bands?  
Any comments/suggestion will be appreciated.

Best,
Tadashi