[Wien] DOS for FSM calc - problem

[Dominik Legut]

Thanks Prof. Blaha for comments, 

point a) was clear to me already before. 

point b) was new. 

Now, it it clear.  I want to have a correct DOS w.r.t. Fermi level. for up and 
dn channel. Hence I rewrote manually Fermi energy for up and 
dn channel in case.qtlup case.qtldn (after calling x lapw2 -qtl -up/dn) 

It seems that this trick works as I can see that tetra on line 218 is reading 
EFERM from case.qtlup/case.qtldn file. 


Hopefully this is what you meant by "introducing two Fermi energies".

Best regards, 

Dominik Legut


>Dne čtvrtek 10 října 2013 09:18:11 jste napsal(a): > 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
> *.dos1ev*.
> 
> Thanks,
> 
> 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
> 
> -------------------------------------------------
-- 
S pozdravem 

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
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