[Wien] energy vs DOS

[Stefaan Cottenier]

> I do the electronic calculation for the SCF cycle. I have taken 5000 k 
> points and it reduces to 165 k points. And I calculate  yhe eigen 
> valuues at 165 points. But when I do the DOS calculation the energy 
> ranges appear upto 1.2 Ryd. I like to increase the DOS values upto 
> around 2.5 Ryd. How can i get those graph for the energy values about 
> 2.5 Ryd. Also I get energy value negative, but in the literature all the 
> energy values are positive. Please give reply.

1) Mind that you can plot the DOS on a eV-scale as well, with the fermi 
energy at zero (case.dos1_ev files). That might be easier to compare 
with the literature.

2) In the Ry-scale, the fermi energy is not at zero, but at :FER.

3) Depending on what the value of :FER is, 1.2 Ry might be way above the 
fermi energy and it unlikely you can do anything useful with it.

4) If nevertheless you want to plot the DOS for higher energies, 
increase Emax at the bottom of case.in1.

Stefaan


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Stefaan Cottenier
Center for Molecular Modeling
Ghent University
Proeftuinstraat 86
BE-9000 Gent
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be <===== NEW EMAIL ===