RE: [SIESTA-L] Help with Bismuth pseudo potential

Fri, 18 Jun 2010 10:01:05 -0700 

Thanks, that helps a lot (apparently I can't count).

Now I'm getting huge values for excitation energies in my test OUT file.

 ATM 3.2.2 18-JUN-10         Bismuth GS-6s2 6p3                          &v&d
 ATM 3.2.2 18-JUN-10         Bismuth 6s2 6p2 7s1                         &v&d
 ATM 3.2.2 18-JUN-10         Bismuth 6s2 6p1 7s2                         &v&d
 &d total energy differences in series
 &d          1        2        3
 &d  1    0.0000
 &d  2  785.5292   0.0000
 &d  3  794.8665   9.3373   0.0000
*----- End of series ----* spdfg &d&v
 ATM 3.2.2 18-JUN-10         Bismuth GS-6s2 6p3                          &v&d
 ATM 3.2.2 18-JUN-10         Bismuth 6s2 6p2 7s1                         &v&d
 ATM 3.2.2 18-JUN-10         Bismuth 6s2 6p1 7s2                         &v&d
 &d total energy differences in series
 &d          1        2        3
 &d  1    0.0000
 &d  2    0.3440   0.0000
 &d  3    0.7821   0.4381   0.0000

any ideas?

-Rob
________________________________
From: Juan Beltran [beltr...@averell.umh.ac.be]
Sent: Friday, June 18, 2010 12:42 PM
To: siesta-l@uam.es
Subject: Re: [SIESTA-L] Help with Bismuth pseudo potential

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

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

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

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