[Wien] (rotation+translation matrix)

[Peter Blaha]

This requires some advanced knowledge of group theory and special 
considerations of the symmetry operations lost when introducing AFM order.

I recommend that you do NOT use runafm, but a regular spin-polarized 
scf cycle using runsp. This does not need the AFM setup and you don't 
need to run afminput.

You "fix" the afm ordering by   instgen -ask and specifying the proper 
up and dn moments for all your U atoms.

On 11/23/2017 10:37 AM, Jaafar Jalilian wrote:
> Dear Prof. Blaha,
>
> I am running wien2k version 2013 on a machine of type corei7 with
> operating system Ubuntu 16.04, fortran compiler 2013 and math libraries mkl.
>
> I am going to calculate electronic properties of the UO_2 crystal in
> antiferromagnetic phase.
>
> Spacegroup=225 Fm-3m
>
> a=b=c=5.4 A^o
>
> Atom1: U
>
> Pos1: X=0.00 y=0.00 z=0.00
>
> Atom2: O
>
> Pos1: X=0.75 y=0.25 z=0.25
>
> Pos2: X=0.25 y=0.75 z=0.75
>
> How can I determine the rotation+ translation matrix in "x afminput"
> step of calculations for UO_2 ?
>
>
>
> Best Regards
>
> Jaafar Jalilian
>
>
>
>
>
> --
> /Sincerely Yours/
>
> Jaafar Jalilian
> /Senior Researcher//
> /
> /Young Researchers and Elite Club, Islamic Azad University, Kermanshah,
> Iran./
>
> /https://www.researchgate.net/profile/Jaafar_Jalilian/?ev=hdr_xprf/
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
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
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------