[Wien] Confusion after axes transformation

Dileep Krishnan dileep at jncasr.ac.in
Fri Apr 3 12:24:14 CEST 2015


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? 

-- 
Dileep Krishnan,
Int. Ph. D Student,
International Centre for Materials Science (ICMS),
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),
Jakkur, Bangalore-560064,
INDIA.


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