[Wannier] parameter to control convergence
Tadashi Ogitsu
ogitsu at llnl.gov
Fri Sep 1 21:19:41 CEST 2006
>
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
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