[Wien] about a warning at case.SCF

[georg at chem.au.dk]

Hi 
I thought you were busy meeting Tony.

I'm no great expert on atoms in boxes, but it seems like your fermi integration
is poor. N will have several degenerate bands (levels) at the Fermi level. I
think it's an error of the tetrahedron method. I these cases I've had good
experience with a GAUSS smearing.

 Georg

Quoting george bush <originw2000 at yahoo.com>:

> hi, users,
> 
> while I was calculating the total energy of single
> nitrogen atom, what I did completely was based on the
> instruction of Pro.Blaha: FCC, a=b=c=20bohr, and 1k
> point. I used the RK = 8; lmax = 12. but it is still
> not easy to converge. and I found a warning at the
> case.scf which red as: 
> :WARN : RESULT OF INTEGRATION:    1.00000; SHOULD BE: 
>   2.50000.
> who can tell me what does it mean? and how to improve.
> 
> Rubbi.
> 
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