[Wien] lattice parameters not consistent with the space group

[Gavin Abo]

R lattice spacegroups are specified in WIEN2k (using StructGen) with 
mixed settings, where the lattice parameters (lattice constants and 
angles) should be entered in the hexagonal setting while the 
nonequivalent atomic positions should be entered in the rhombohedral 
setting [1,2].

If you search the mailing list, you should find examples.  One such 
example was given last month (June 2015) [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12560.html 
], where the hexagonal and rhomboderal settings of LiNbO3 having 
spacegroup 161 R3c were as follows:

Hexagonal setting

a=b=5.1479 c=13.8634 angstrom; alpha=beta=90 gamma=120 deg <= Used in 
StructGen

Li  (0,0,0.2826) <= Not used
Nb (0,0,0)
O   (0.0489,0.3435,0.0648)

Rhombohedral setting

a=b=c=5.4944 angstrom; alpha=beta=gamma=55.87 deg <= Not used

Li   (0.2826, 0.2826,0.2826) <= Used in StructGen
Nb  (0,0,0)
O    (0.1137,0.3594,-0.2787)

Perhaps, the "lattice parameters not consistent with the space group" 
error is because the lattice parameters where entered in the 
rhombohedral setting, when they need to be in the hexagonal setting.

[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05100.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html

On 7/20/2015 1:59 AM, sikander Azam wrote:
> Dear wien users
> Usually when I am doing calculations for the rhombohedral structure I 
> am getting "lattice parameters not consistent with the space group" 
> this problem.
>
> Please help me regarding this.
>
> I will be highly obliged. Thanks in advance.
>
> With best regards
>
> sikander
>
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