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 > > > > > <wien@zeus.theochem.tuwien.ac.at> >
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