[Pw_forum] What occupation should be used

[Giuseppe Mattioli]

Dear Izaak
What does pw.x say? does it explicitly requires smearing? Does the scf cycle 
converge without smearing? You may set a small degauss value (i.e. 0.01) and 
check if the -TS contribution in the pw.x output is reassuringly 
negligible...
HTH
Giuseppe

On Tuesday 12 July 2011 22:12:40 Izaak Williamson wrote:
> Hello everyone,
>
>
> I am doing calculations on Cu3N which is found theoretically to have a band
> gap around 0.3eV whereas experiments give a value around 1eV. My question
> is, should I use smearing for this system?
>
> Thanks



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   Giuseppe Mattioli                            
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