[Wannier] benzene example

ans341 at mail.usask.ca ans341 at mail.usask.ca
Fri Oct 24 23:38:29 CEST 2008


Dear Wannier90 users,

I have been learning how to use Wannier90 program (version 1.1) and consequently
I have gone throught the examples provided with the program. What puzzles me is
the benzene example (/examples/example12/). I have managed to calculate the
valence states, but they are not what I expected. I was hoping to see a pi ring
around the ring but I only got this kind of MLWFs:

        xxx
       xxxxx                 xxxxx
   oo  xxxxx oo             xxxxxxx
   ooo_xxxxx_ooo           xxxxxxxxx              _______
   oo/ xxxxx \oo        xxo/oxxxxxo\oxx          /      o\    xxxx
   oo  xxxxx  oo      xxxo/oxxxxxxxo\oxxx       /      oo \  xxxxxx
3x /    xxx    \  6x  xxo/oxxxxxxxxxo\oxx   6x /      ooo  \xxxxxxxx
   \           /         \           /         \      ooo  /xxxxxxxx
    \         /           \         /           \      oo /  xxxxxx
     \_______/             \_______/             \______o/    xxxx

Could someone provide me with the correct results of the example 12 so that I
could try to reproduce them?

In addition, I would like to know if there is a way to use the PWscf wave
functions obtained from a parallel run (say, with 16 processors) with less
(say, 8) prosessors for pw2wannier.x? According to my short experience, it does
not work without something extra.

Thank you for your help!

Anna Sankari





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