[Wien] DSTART Error duiring TiC initialization

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Oct 1 07:35:54 CEST 2008


> Meanwhile, the problem about Fermi energy is still. After SCF finished, I ran bandstructure in Tasks. I uesed the fermi energy from the last cycle in SCF calculation, which is exactly same as the value pointed in "edit case.insp" window - I didn't run "x irrep -p" or "x lapw2 -band -qtl -c -p". The bandstructrue I calculated is in same figure as that of usersguide but in higher Fermi energy. Why it happened?
> 

I don't know.

Maybe you have done it for a different lattice parameter ? (eg. AFTER 
optimize, without restoring the exp. case ?)



More information about the Wien mailing list