[Wien] DOS and QTL

[Leonardo Pisani]

Dear Wien users,

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.



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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
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