The ABINIT Users Mailing List ( CLOSED )

[legut@ipm.cz]

Dear Abinit users,

I have a general question concerning DOS.

I have converged the total energy in my calculation  to the precision
of 3E-06 Ha per atom with respect to the number of k-points (40), cutoff
(30 Ha) and tsmear parameter (0.05).

If I would like to get precise DOS, how much do I need to change
the parameters mentioned above ?

I plotted the DOS (with parameters indicated above) and compared it to the 
FLAPW
calculation; I found considerable discrepancies between those two.

I also increased the number of KP to be the same in both calculations
(ABINIT and FLAPW cases) and compared both DOSs again, but they do not
change too much (almost not at all) - there are still large differences
between the FLAPW and ABINIT results.

Can anyone comment on this?
Thank you in advance.

Dominik Legut.