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["Lu Jianmin" <jmlv@imr.ac.cn>]

Dear Mr. Anglade Pierre-Matthieu,

Thanks for your suggestions.

When I changed nband to a much larger value 13/14, the job ran 
successfully, without any ERROR message.

My next question is, among 3 types of pseudopotentials available from the 
ABINIT website: FHI, HGH and TM, which type would you prefer using for 
structural calculation?

The experimental value for acell of B2 TiNi unit cell is 3.010 Angstrom. 
The calculated values for it based on 3 pseudopotentials mentioned above are,
psp. acell(Angstrom) error
FHI 3.0690 2.0%
HGH 3.0721 2.1%
Tm 3.1781 5.6%

It seems like the FHI pseudopotential being the most accurate one among 
three of them. Do you agree? Any comment?

Best regards.

Jianmin Lu,
imr,cas, China

> Since you are dealing with metals at finite electronic temperature the
> band occupancy is not an integer. That is you may have occupancies
> like the following:
> 
> band 0 : 2 e-
> band 1 : 2 e-
> band 2 : 2 e-
> band 3 : 2 e-
> band 4 : 2 e-
> band 5 : 2 e-
> band 6 : 1.98 e-
> band 7 : 0.015 e-
> band 8 : 0.005 e-
> 
> That's the why the formula I've sent adds a few more bands than just
> (nb val. e-)/2.
> I suppose that your problem arises from the lake of empty bands.
> Anyway you'll need to have at least one band with zero occupancy at
> the end of your calculation if you aim at a converged result.
> Pierre-Matthieu Anglade
> 
>