[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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