[Wien] coordinate system

[Peter Blaha]

I don't think you should rotate yourself.

Look into case.struct (or outputsymso) to see the local rotation matrix.
This matrix defines the coordinate system with respect to the global
crystalline one.

And your vorb files are taken in this local coordinate system.

So if rotloc is
0 0 1
0 1 0
1 0 0
which means that the x and z coordinate are interchanged, the lm=30 orbital, which points
into the local z-direction will point in the x direction of your global system.

If you want to set the vorb in a special way, not following the local coordinate system,
this might be a bit more complicated. You need the rotation matrices for spherical harmonics
around some euler angles. Such routines are eg. in lapwdm ....

Am 25.01.2011 09:40, schrieb YONGBIN LEE:
> Dear Wien2k Users
> Thank you Prof. Blaha for your answer.
> What I'm practicing is to constrain magnetic states with "-orbc" option. For this option, I should make *.vorbup, *.vorbdn files by hand. I don't think it is a big trouble if I
> have an unit matrix for the local coordinate and (001) magnetic moment. For 4f state it is not too bad if I take care only diagonal components of real part of the orbital
> potential. But if the local coordinate is not an unit or magnetic moment is not in (001) I think I should rotate my orbital potential which has only diagonal components.
> I have trouble to understand and to get this rotation matrix. How can I rotate an orbital potential which is represented on Y_lm basis to follow the local coordinate ? And if the
> magnetic moment is (100) direction should it rotated from the global crystalline coordinate or from a coordinate which has the z-axis as (100) direction ?
> Maybe my trouble comes from something that I misunderstood. Could you please help me ?
>  >From: wien-bounces at zeus.theochem.tuwien.ac.at[wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha >[pblaha at theochem.tuwien.ac.at]
>  >Sent: Monday, January 24, 2011 1:00 AM
>  >To: A Mailing list for WIEN2k users
>  >Subject: Re: [Wien] coordinate system
>  >
>  >It is in the "local" coordinate system.
>  >
>  >Check case.struct (or case.outputs).
>  >If the local rotation matrix is the unit matrix, it is in the global
>  >crystalline coordinate system. (For low symmetry cases, check the UG
>  >for the definition).
>  >
>  >-----------------------------------------
>  >Peter Blaha
>  >Inst. Materials Chemistry, TU Vienna
>  >Getreidemarkt 9, A-1060 Vienna, Austria
>  >Tel: +43-1-5880115671
>  >Fax: +43-1-5880115698
>  >email: pblaha at theochem.tuwien.ac.at
>  >-----------------------------------------
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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