[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!

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 


Best regards,

Dominik Legut


Dominik Legut, tel. +420-597 329 122

Nanotechnology Centre and IT4Innovations

VSB University of Technology Ostrava

17 listopadu 15

CZ-70833 Ostrava

Czech Republic


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: 

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