[gpaw-users] all electron calculation

[jensj at fysik.dtu.dk]

> Hi gpaw,
>
> I wanna calculate all electron calculation, so how to implement this ?

GPAW can't do a real all-electron calculation.  It does include all
electrons, but the core electrons are constrained to have the same shape
as in an isolated atom.

Jens Jørgen

> thanks
>
> Best
> Jianping
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