[Wannier] calculation of density of states

[zahra torbatian]

Dear Dr.Jonathan
our group in university of technology Isfahan,Iran have started couple of research projects on MLWFS.
In my MS project, I'm working on the computation of the Hall coefficient in the cubic metals by using the obtained MLWFS in wannier90 .
In this project, I'm following the procedure you proposed in your recent article,(Spectral and Fermi surface properties from wannier interpolation ,Phys. Rev. B 75,195121(2007) )
I have calculated the density of states of diamond using the adaptive and conventional(fixed width) smearing methods explained in your paper , with a 50*50*50 interpolation mesh.
please see the attached figure.
My result is in good agreement with FIG.3 of your article except energy interval  11-16 eV.
in this range your calculated Dos is quite flat but my Dos is rather concave.I tried with several values for important numerical parameters(W,a,mesh) but I could not reproduce your Dos plot.
I would be thankful if you kindly help me to figure out what is the origin of this difference.

thanks in advance.
zahra


      
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