[Wien] SCAN functional with spin polarization

Nils Longshower nils.longshower at gmail.com
Thu Apr 12 10:28:44 CEST 2018


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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