[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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