[Wien] SCAN functional

[tran at theochem.tuwien.ac.at]

Yes. The orbitals (and therefore also the electron density and
magnetic moment) are determined by the potential (PBE).

On Thursday 2018-04-12 11:10, Nils Longshower wrote:

>Date: Thu, 12 Apr 2018 11:10:18
>From: Nils Longshower <nils.longshower at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] SCAN functional
>
>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
>
> 
>
>
>
>
>
>