[Pw_forum] Question on calculation on LiNiO2

[Paolo Giannozzi]

On Sunday 25 December 2005 11:01, 张 洪彬 wrote:
> Now I am doing some calculation on LiNiO2, the scf calculation has been
> completed, but when I try to do band and dos calculation, there are some
> problems as follow(appear in both band and dos calculations):
>[..]
>     from efermit: error # 1 
>     unexpected error

This is (sort of) explained in the users' guide:
=============================
Possible reasons:
-   serious error in data, such as bad number of electrons,
    insufficient number of bands, absurd value of broadening
    (efermig), or too few tetrahedra (efermit);
- [...]
=============================
You should use tetrahedra only together with uniform grids (i.e.
automatic k-points), not when calculating selected directions in
the k-space. 

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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