Re: [Wien] SCAN functional

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

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 wrote: > Hi! > > I would like to try the new SCAN functional in

Re: [Wien] SCAN functional with spin polarization

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