[Wien] Fermi level after mBJ calculation

[Kamil Klier]

Colleagues,

Please advise whether, following a converged LDA+U and mBJ  
calculation, the Fermi energy to be inserted into case.insp after the  
sequence:

x lapw1 -c -p -up -band
x lapw1 -c -p -dn -band
x lapwso -c -orb -p -up
x lapw2 -c -so -p -qtl -up -band
x lapw2 -c -so -p -qtl -dn -band

is to be found from case.scf2up/dn (grep :FER case.scf2up), not from  
previously saved case.scf (cf. paragraph 8.3.2, line 9, efermi in the  
Wien2k manual).

The -band calculation uses different number of k-points read from  
case.klist_band (e.g. 61 k-points for the hcp list) than the preceding  
mBJ calculation with fewer k-points. Is this the reason for the  
difference between :FER from case.scf and case.scf2up/dn?  Would the  
difference be removed if case.klist and case.klist_band were identical?

Thanks,

Kamil Klier
Lehigh University









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