[Wannier] Different num_wann setting for pw2wannier90.x and wannier90.x....

[Han Hsu]

Thank you, Jonathan. 

In my case, the 22 bands that I should have excluded when I ran pw2wan
indeed form an isolated group below the 24 bands I am interested. I believe
your suggestion, setting dis_win_min, works for this case. I did not try it,
however, because I already calculated 24 X 24 Amn and Mmn way before I got
any reponse....

Han

-----Original Message-----
From: wannier-bounces at quantum-espresso.org
[mailto:wannier-bounces at quantum-espresso.org] On Behalf Of Jonathan Yates
Sent: Tuesday, June 17, 2008 4:57 AM
To: Wannier Mailinglist
Subject: Re: [Wannier] Different num_wann setting for pw2wannier90.x and 

Han,

  If the 22 bands you want to exclude form an isolated set _below_ (or 
above) the remaining valence bands then you can just do the following:

  Set num_bands=46 and num_wann=24
  Set the outer window for disentanglement to include only the upper 24 
bands (ie put dis_min_win in the gap between the lower 22 and upper 24).

  This should cause w90 to try disentanglement - which will converge 
instantly as it has no work to do. This is identical to using 
exclude_bands.
  Any problems, just report back.


  If the 22 bands happen to form an isolated set within the original 24 - 
eg as for the 3d bands in ZnSe - then the only option is to use 
exclude_bands. No fundamental reason for this, it could be coded into w90.

  Jonathan

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