[Wien] SCAN functional

[Nils Longshower]

Ok, thanks!

But does this mean that I cannot calculate the magnetic moment with the
SCAN functional, only energy vs volume ?

Best regards,
Nils

On Thu, Apr 12, 2018 at 9:40 AM, Nils Longshower <nils.longshower at gmail.com>
wrote:

> Hi!
>
> I would like to try the new SCAN functional in spin-polarized calculations.
>
> Is there anything in addition to the instructions on p113 in the manual
> that need to be done in spin-polarized calculations? Are there any specific
> parameters that need to be set or monitored (except IFFT, GMAX and the
> usual parameters to ensure high numerical precision for meta-GGAs) ?
>
> Is it okay to use the default case.inm_vresp file as it is, provided
> things converge?
>
> Best regards,
> Nils
>
>
>
>
> <wien at zeus.theochem.tuwien.ac.at>
>
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