[xcrysden] brillouin zone of R3m space group

[Tone Kokalj]

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On Tue, 2006-04-18 at 22:25 -0700, Mustafa Uludogan wrote:
> Hi,
> I am using Abinit and VASP and I would like to plot (electronic
> +phonon) band structure of R3m point group (160) 
> Is there any possiblity with Xcrysden that I can get the detailed view
> of the first BZ for rhombohedral BaTiO3.

If you have the structure file of BaTiO3 (say XSF formatted), then you
can see the corresponding BZ via: "Tools-->k-path Selection" menu entry.
You can even select k-points and get their coordinates.

>  I have checked the example of Wien code (bi.struct) but it seems it
> has slightly different  BZ.  

There can be hexagonal or rhombohedral setting for this space group. The
details of the BZ for hexagonal settings will depend on C vs. A ratio,
while the details for rhombohedral settings on the alpha angle.

I attach XSF files for the four cases (two for each settings).

Regards, Tone

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 DIM-GROUP
 3 7

 PRIMVEC
    1.1547005384    0.0000000000    1.0000000000
   -0.5773502692    1.0000000000    1.0000000000
   -0.5773502692   -1.0000000000    1.0000000000

 CONVVEC
    1.7320508076   -1.0000000000    0.0000000000
    0.0000000000    2.0000000000    0.0000000000
    0.0000000000    0.0000000000    3.0000000000

 PRIMCOORD
 1 1
  1      0.0000000000     0.0000000000     0.0000000000

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 DIM-GROUP
 3 7

 PRIMVEC
    1.1547005384    0.0000000000    0.3333333333
   -0.5773502692    1.0000000000    0.3333333333
   -0.5773502692   -1.0000000000    0.3333333333

 CONVVEC
    1.7320508076   -1.0000000000    0.0000000000
    0.0000000000    2.0000000000    0.0000000000
    0.0000000000    0.0000000000    1.0000000000

 PRIMCOORD
 1 1
 H    0.0000000000     0.0000000000     0.0000000000


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 DIM-GROUP
 3 7

 PRIMVEC
    1.1547005384    0.0000000000    1.6329931619
   -0.5773502692    1.0000000000    1.6329931619
   -0.5773502692   -1.0000000000    1.6329931619

 CONVVEC
    1.7320508076   -1.0000000000    0.0000000000
    0.0000000000    2.0000000000    0.0000000000
    0.0000000000    0.0000000000    4.8989794856

 PRIMCOORD
 1 1
  1      0.0000000000     0.0000000000     0.0000000000

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 DIM-GROUP
 3 7

 PRIMVEC
    1.4058742996    0.0000000000    1.4225039380
   -0.7029371498    1.2175228580    1.4225039380
   -0.7029371498   -1.2175228580    1.4225039380

 CONVVEC
    2.1088114495   -1.2175228580    0.0000000000
    0.0000000000    2.4350457160    0.0000000000
    0.0000000000    0.0000000000    4.2675118140

 PRIMCOORD
 1 1
  1      0.0000000000     0.0000000000     0.0000000000

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