[Wien] Confusion after axes transformation

[Peter Blaha]

You can do only the "standard" d-orbitals.

However, when you want to analyse the orbitals in a non-default way, use
x qtl (see UG). You can change the coordinates there as you like.

Am 03.04.2015 um 12:24 schrieb Dileep Krishnan:
> Dear users and developers,
>
> I am doing electronic structure calculation on transition metal dichalcogenides. After initialization, the struct file changed. The co-ordinate axes underwent the following transformation x --> z, y --> x, z --> x . I want to study the electronic structure of d orbitals (dz2, dx2-y2, etc.). But how to plot the 5 d orbitals after these transformation.  I assume I need to plot dx2, dz2-x2, etc. But how do I plot them?
>

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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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