[Pw_forum] about the output of projwfc.x

[Lorenzo Paulatto]

wangqj1 ha scritto:
>
> I don't know whether it is the value of 1s2 ,2s2 or the sum of
>
> 1s2 and 2s2.
>

The 1s orbital of oxygen is deep in the core, it is not even included in
the pseudopotential.

>
> is the value of 4S2 or the sum of 1s2,2s2,3s2.and 4s2 ?
>

I don't know, the Zn pseudopotential may include the semicore, if this
was the case than 3s and 4s would be considered. Otherwise only the 4s
is included.

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
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