[Wien] error in outputs

[Harry Gotsis]

Dear Prof. Blaha;
 
Many thanks for your response!
 
Regards,
 
Harry Gotsis

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> I'm trying to initialize a calculation for the tetragonal structure of KDP following the sequence of steps in "WIEN in a BOX". My calculation is for the primitive unit cell which is not tetragonal and contains two formula units. After running successfully the first steps, the program gives the follow error messages in outputs (see attached file):
>
> The (multiplicity of this atom) * (number of pointgroup-operations) is NOT = (number of spacegroup-operations)
>
> Checking the structure file with sgroup gave no messages.

It seems you are using a very old WIEN version ?

sgroup immediately dedects a body-centered tetragonal structure!!!!
Unfortunately it writes angles of 90.000005 and you must correct this "by
hand". Then also symmetry works without problem.

In your settings you use a trigonal lattice, but specify 8 equivalent
atoms. In trigonal it can only P1 or P-1, so at most 2 equivalent
positions can exist (There must be a symmetry operation to relate
equivalent atoms!!)

Upgrade WIEN or use your skills in crystallography.


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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