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 -------------------------------------------------
smime.p7s
Description: S/MIME cryptographic signature
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
