[Pw_forum] Relaxation of Cu100 with PBE pseudopotential

[Nicola Marzari]

In these calculations it is essential to have an
accurate k-point sampling and some finite temperature
broadening.

What were you using in both cases ? How many bands did you have
above the Fermi energy ?

			nicola


Alcantara Ortigoza, Marisol wrote:

> Hi,
> 
> I was trying to relax Cu100 using 9 p(2x2) layers + 9 vacuum by using 
> PBE pseudopotential provided by pwscf.
> 
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