[Wien] regarding dielectric constant

2016-11-15 Thread Dr. K. C. Bhamu
Dear Prof. Peter This is in continuation with my previous query for excitation binding energy and dielectric constant. The first line of the case.epsilon is: # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz # 0.013610 0.556574E+01 0.571125E-01 0.557539E+01 0.591910E-01 Ac

[Wien] question about tetra's choice of Emax

2016-11-15 Thread pieper
Hello, mailing list, yesterday I had for the first time some dispute with the way tetra automatically chooses its input energy range. I would like to understand why the particular automatic choice of Emax was introduced. Until then it worked so well that I didn't even notice that Emax is aut

Re: [Wien] question about tetra's choice of Emax

2016-11-15 Thread Peter Blaha
The DOS is calculated up to a value for which we can guarantee that the DOS is correct and complete. Of course, the DOS up to the highest band-maximum would be non-zero, but there is a chance that some (maybe a lot) of DOS is missing and a user would not notice this and "misintewrprete" this w