[Pw_forum] problem with DOS

[Paolo Giannozzi]

On Monday 12 June 2006 17:28, Ezad Shojaee wrote:

> in the INPUT_PW file, there is written that "occupations=tetrahedra" is 
> for metals & DOS calculation, so it seems that i have to select this kind
> of occupation but trying this, some of eigenvalues in nscf calculation 
> do not converge and while not using it, i have different band energies
> from those i had done for band structure before.

small differences may arise if the calculation "before" is not done
exactly in the same way as "after". Messages complaining that some 
eigenvalues have not converged are not necessarily significant. In
any event, please provide a test job that can be run

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy