[Wien] Re: How edit to plot zero energy at top of valance band

[Peter Blaha]

> In plotting the band structure or on DOS, the wien2k is set automatically sometimes the zero Energy at the top of Valance bands but some times is negative. I wonder, may I ask how we can edit in order to plots all time the zero energy at the top of valance band.

For bandstructure you set the fermi energy manually in case.inst.

For DOS there is the value of the fermi energy printed at the top of
case.qtl. You can edit this file and set EF to your desired value.
(Sometimes the fermi energy for insulators appears for numerical rounding
reasons at the bottom of the conduction band instead of the top of the
valence bands).

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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