[Pw_forum] Magnetism in carbon structures - technical issues

[Paolo Giannozzi]

On Tuesday 25 October 2005 14:57, Marcos Verissimo Alves wrote:

> [...] it is mentioned that PSP for magnetic system must include
> nonlinear core corrections (NLCC for laziness). My questions are:
>
> 1) Is this really mandatory for all magnetic systems? And in the
> particular case of Carbon and Oxygen, would NLCC be mandatory, too?

mandatory maybe not, but it may be very useful

> 2) Instead of nonlinear core corrections, could the 1s electrons be
> included in Vanderbilt or RKKJ ultrasoft PSPs?

it doesn't look like a good idea to me

Paolo