[SIESTA-L] Help with Bismuth pseudo potential

Fri, 18 Jun 2010 09:33:05 -0700 

Hey all,

Thanks for your help in my previous email about band gaps!

I'm back again with a weird issue:

I have generated a Bismuth pseudo potential with what I thought was only 
valence states:

   pg       Bismuth
        tm2     2.50
 n=Bi c=rvr
       0.0       0.0       0.0       0.0       0.0       0.0
   11    4
    6    0      2.00      0.00
    6    1      3.00      0.00
    6    2      0.00      0.00
    5    3      0.00      0.00
      1.92      1.31      1.92      1.42

but when I run siesta, it is telling me that I need to include bismuth in a 
PAO.Basis block becuase it has 24 (!!!) core states included in my valence:

Ground state valence configuration:   6s02  6p03
Reading pseudopotential information in formatted form from Bi.psf
Semicore shell(s) with 24 electrons included in the valence for
Bi

can anyone give me any clue at all as to what is going on?  I'd appreciate the 
help.

Thanks!
Rob Koch

Attachment: Bi.rvr.inp
Description: Bi.rvr.inp

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