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 <nils.longsho...@gmail.com> Reply-To: A Mailing list for WIEN2k users <email@example.com> To: firstname.lastname@example.org 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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