[Wien] DOS for FSM calc - problem

 

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

Re: [Wien] DOS for FSM calc - problem
Peter Blaha Thu, 10 Oct 2013 00:19:22 -0700
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!