[Wien] local coordinate or global coordinate?

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Nov 13 14:50:55 CET 2007


Of course in the local coordinate system.

yxl at email.jlu.edu.cn schrieb:
> Dear users,
>   We know the parameter 'isplit' in case.struct file is used to specify 
> the decomposition of lm-like charges into irreducible representations,
>  this is should be generate according to symmety.For example the d 
> orbitals are all separated if ISPLIT= 5, then in qtl files there are dz2,dx2y2,dxy,dxz,dyz orbitals.I want to know in which coordinate are 
> these separated orbtitals  written, local coordinate or global coordinate? 
>   I have read the userguide but there is no clear answer. 
>                                                            yours sincerely,
>                                                                 hongxia
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                                       P.Blaha
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