[Wien] comparing VBM

[Zubaer Hossain]

Hi Peter,

I want to compare VBM energies between two calculations: unstained Si and
strained Si.

After I find convergence of the scf calculations,  I find VBM position by
running 'x lapw2 -qtl', 'x tetra' and checking the highest occupied energy
level in the 'case.dos1' file.

I observe that the Fermi energy changes. I compute the VBM energy difference
taking into the effect of shifting in Fermi energy. The value I got is
higher compared to the values obtained with other methods. I know that the
zero-energy level is 'average electrostatic potential in IS', which is zero
in all calculations.

Could you suggest if I am making any mistake?

Thanks in advance,
Zubaer
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