[Wien] density plotting for rhombohedral lattice; local rotation matricx in triclinic lattice

Hua Wu wu at ph2.uni-koeln.de
Fri Apr 15 15:02:11 CEST 2005


Hi, WIEN community, it happens for me to deal with some material 
systems with either rhombohedral or triclinic lattice. 

Does someone have experience to plot charge density for the 
former? Is there some trick besides those mentioned in Manual?

For the triclinic system, what's the global coordinate system: 
simply the a,b,c (with non-90-degree angles: alpha, beta, and 
gamma), or an orthogonal coordinate system with Z||c,  or else? 
I failed to generate a correct ROTLOC to get a correct local
orbital picture of transition-metal d electrons.

Any help would be highly appreciated -- H. Wu




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