[xcrysden] Re: rhombohedral bi and xcrysden

[Peter Blaha]

If you read the message carefully, it says, that the k-point labelling
(i.e. the naming with Gamma,X,Z,...) is implemented only for a few
spacegroups, and the R-lattice is not included.

Thus no big deal. The k-mesh is ok, but eventually you have to give names
to the k-points yourself.

> I used the bi.struct file, provided with wien2k source in
> example_struct_files directory, in xcrysden(loaded on linux machine) to
> generate
> k-list file for band structure calculation. It gives the error:
> 
> The guessed Bravais lattice type: not-supported ((the XSF's group number is 7)
> 
> The struct file used was:
> _________________
> Bismut
> R   LATTICE,NONEQUIV. ATOMS  1
> MODE OF CALC=RELA
>   8.590000  8.590000 22.415000 90.000000 90.000000 90.000000
> ATOM  -1: X=0.23400000 Y=0.23400000 Z=0.23400000
>           MULT= 2          ISPLIT= 4
> ATOM  -1: X=0.76600000 Y=0.76600000 Z=0.76600000
> Bi         NPT=  781  R0=0.00001000 RMT=    2.8000   Z: 83.0
>                     1.000000000.000000000.00000000
>                     0.000000001.000000000.00000000
>                     0.000000000.000000001.00000000
>   12 SYMMETRY OPERATIONS:
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        1
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>        2
>  0 0 1 0.0000000
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>        3
>  0 0-1 0.0000000
>  0-1 0 0.0000000
> -1 0 0 0.0000000
>        4
> -1 0 0 0.0000000
>  0 0-1 0.0000000
>  0-1 0 0.0000000
>        5
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>  1 0 0 0.0000000
>        6
>  0-1 0 0.0000000
>  0 0-1 0.0000000
> -1 0 0 0.0000000
>        7
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>  0 1 0 0.0000000
>       8
>  0 0 1 0.0000000
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>        9
>  0 0-1 0.0000000
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>       10
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>       11
>  0-1 0 0.0000000
> -1 0 0 0.0000000
>  0 0-1 0.0000000
>       12
> I checked the struct files of fcc structure, bcc stucture,
> hexagonal
> structure, xcrysden correctly identifies the symmetry and gives the
> corresponding BZ for selection of k-points.
> 
> Is there any thing wrong with the struct file or the xcrysden for rhombohderal
> lattices with hexagoal lattice constants and rhombohderal positons? I
> noticed
> that the lattice
> constants are hexagonal (as the user manual says) but the angles are
> not!!
> it should be 90 90 120 instead of 90 90 90 in the bi.struct.
> 
> Sahu
> 


                                      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@theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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