[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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