[Wien] local coordinate direction

[徐远骥]

Dear Peter Blaha:
      Thanks a lot for your kind reply.  I have got the ideal from your example you give!

      Best regards!
      Y.J Xu

> -----原始邮件-----
> 发件人: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
> 发送时间: 2016年4月26日 星期二
> 收件人: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> 抄送: 
> 主题: Re: [Wien] local coordinate direction
> 
> This is most easily clarified when looking into case.scf.
> 
> Below is an example, similar to yours:
> 
> As you can read, the requirement for PG 2/m is to have a 2||z, but in 
> the crystal this 2-axis is || to x. 	Thus the local coordinate system 
> must be such, that the local z-axis points into the crystal x-direction 
> (your d-z2 orbital points into "x").
> 
>   ATOM:           2
> Cu         operation #  1     1
> Cu         operation #  2     -1
> Cu         operation #  3     2 || x
> Cu         operation #  8     m n x
>    pointgroup is 2/m (neg. iatnr!!)
>    axes should be: 2 || z, m n z
>    z-rotation vector:  1.0000  0.0000  0.0000
>    y-rotation vector:  0.0000  1.0000  0.0000    0
>    WARNING: LOCAL ROTATION MATRIX CHANGED
> LOCAL ROT MATRIX:       NEW                                OLD
>             0.0000000 0.0000000 1.0000000      1.0000000 0.0000000 0.0000000
>             1.0000000 0.0000000 0.0000000      0.0000000 1.0000000 0.0000000
>             0.0000000 1.0000000 0.0000000      0.0000000 0.0000000 1.0000000
> 
> 
> Am 26.04.2016 um 04:20 schrieb 徐远骥:
> > Dear everyone:
> >        I am doing the band structure with band character plotting. I
> > want plot the Mn atom's dz2 character. As we know, in wien2k the  atom's
> >   orbital are define in its local coordinate system.
> >        In the .struct file, the crystal is Orthorhombic with lattice
> > vector a,b,c and  the local matrix of Mn atom are (0 0 1, 1 0 0, 0 1 0).
> >        My question is the Mn dz2 orbital point to what direction(lattice
> > vector a or b?) in wien2k program?
> >    Best wishes!
> >    Y.J Xu
> >
> >
> >
> >
> >
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> 
> -- 
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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