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.longsho...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@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.longsho...@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
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