[Wien] SCAN functional with spin polarization

[tran at theochem.tuwien.ac.at]

Hi,

Everything is the same as for spin-unpolarized calculations
(except that you need to execute runsp_lapw instead of run_lapw).
Be aware that energy functionals like SCAN are implemented only for the
energy and not for the potential (the PBE one is used by default).

FT

On Thursday 2018-04-12 10:28, Nils Longshower wrote:

>Date: Thu, 12 Apr 2018 10:28:44
>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: [Wien] SCAN functional with spin polarization
>
>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
>
>
>