The ABINIT Users Mailing List ( CLOSED )

["Barrera, G (Gustavo) " <G.Barrera@rl.ac.uk>]

Dear ab init users,

As suggested by Matthieu Verstraete I tried the use of the Monkhorst Pack
sampling, and even increased the grid up to 16 x 16 x 16.
I also used a cutoff of 60 Ha. With the given number of significant digits,
I am still getting the some results, so these are converged values, al least
with respect to: ecut, ngkpt, tsmear (I checked from 0.01 down to 0.005
getting the same number from 0.02 down) and nband.

                 Cu    Au
My calculation  180   188
Experiment      142   180
Other calc.     144   180

I have always used the Troullier-Martins pseudopotentials available from the
web. Could the problem be related to this?

Any comment on what to try next is more than welcome...

Thanks
 

Gustavo Barrera
ISIS, Rutherford Appleton Laboratory