[Wien] DOS and QTL

[Peter Blaha]

Maybe some trivial reason: Your "EMIN" in case.int was set such that you 
do not integrate all states ?

> I am comparing the QTL value given in the case.scf file
>  with the same value given by integration of the DOS,
> and the difference between the two is 0.1 e^-.
> I have increased the number of k-points but the result doesn't change.
> Both  lapw2 (during the scf cycle) and tetra use the tetrahedron method
> for integration, therefore this cannot be the cause of the inconsistency.
> 
> However, since I didn't shift the k-mesh from high symmetry directions
> (as asked by kgen in the initialization), could this be the origin
> of the problem?
> 
> Thans for your help.
> 
> Leonardo Pisani.
> 
> 
> 
> -------------------------------------------------------
> Leonardo Pisani
> Institut fuer Theoretische Physik
> J.W.Goethe-Universitat Frankfurt
> Max von Laue Strasse 1
> 60438 Frankfurt am Main
> Germany
> 
> Phone: +49 (69) 798-47828
> Fax:   +49 (69) 798-47832
> E-mail: pisani at itp.uni-frankfurt.de
> -------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------