[Wien] integrated DOS & QTL

[hortamani@mpi-halle.mpg.de]

 Dear Wien users,

I found an argument about my own question but I don't know how correct it is!

First of all the integrated dos in *outputt takes into account number of
equivalent atoms which in scf2 file is just for ONE atom. Am I right?


Second: I increased energy window in *int to -5.5 Ry

case.int*************************
 -5.50 0.001 0.500 0.002   EMIN, DE, EMAX, Gauss-broadening(>de)
*********************************

In such case, I get correct number of the valance electrons (i.e. 500) and
also integrated partial DOSes are in quite good agreement with QTLs; but
the point is here that I get a sharp peak in energy of -70 eV below the
Fermi level! what does it mean?
Can really valance electrons have states in such a deep energy?
The total DOS for majority and minority spin channel are attached to this
mail.

Regards,
Mahbube.