I believe there is an error concerning the number of non-valence
orbitals, which are 11 plus the 2 f orbitals (4f, 5f)=13. But check
including/omitting the 5f orbital. Therefore it should work with:
pg Bismuth
tm2 2.50
n=Bi c=rvr
0.0 0.0 0.0 0.0 0.0 0.0
*13* 4
6 0 2.00 0.00
6 1 3.00 0.00
6 2 0.00 0.00
*6* 3 0.00 0.00
1.92 1.31 1.92 1.42
Juan
PS: Besides, I am not used to the "c=rvr" keyword
On 06/18/2010 06:31 PM, Koch, Robert J wrote:
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
