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
Reply-To: A Mailing list for WIEN2k users
To: wien@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
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