[Wien] HFF in FSM calculations

pieper pieper at ifp.tuwien.ac.at
Mon Jan 30 14:10:15 CET 2012


Dear all,

the userguide warns in chapter 4.5.3 that in FSM calculations 

once runfsm lapw has finished, only case.vectordn is ok, but
case.vectorup is NOT the proper up-spin vector and MUST NOT be used for
the calculations
of QTLs (and DOS). It must be regenerated by x lapw1 -up 

What about spin densities and HFF in case.scf? I assume they are they ok?
Or, if not, how do I get the correct values?

Best regards,

Martin Pieper

-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universitätsplatz 5
A-8010 Graz
Austria
Tel. +43-1-58801-13132
+43-316-380-8564


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