[Wien] DOS for FSM calc - problem
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Oct 10 09:18:11 CEST 2013
Two remarks to the problems reported below:
a) After a runfsm calculation, you do NOT have valid case.vectorup/dn
files (only dn), so you cannot calculate QTLs directly, but need to
recalculate x lapw1 -up
b) Of course, in many cases a FSM calculation will give you the desired
moment ONLY by introducing 2 different FERMI energies !.
This is not considered when you calculate the QTLs and thus the
automatic EF-settings in tetra will not be correct!
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I have a trouble to calculate the DOS for FSM calculation. I have
converged FSM=6.0\mu_B for GGA(PBE) of Co2FeSi using Wien2k 12.1. At the
end I checked grep :MMTOT and had a 6\mu_B/unit cell. However, where I
make a plot according to UG about FSM I am getting a DOS that is similar
to that of pure GGA (i.e. M=5.56\mu_B). Difference of integr. of up and
down channels gives me 5.56 like in GGA.
Where I could make a step aside?
Can someone help to identify it?
I am attaching a converged calculation, with *.int and outputting
*.dos1ev*.
Thanks,
Best regards,
Dominik Legut
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Dominik Legut, tel. +420-597 329 122
Nanotechnology Centre and IT4Innovations
VSB University of Technology Ostrava
17 listopadu 15
CZ-70833 Ostrava
Czech Republic
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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