[Wien] warning in sgroup

[LAKDJA Abdelaziz]

B. Yanchitsky wrote:

>>the structure correspond to a tetregonal one (I-4m2).
>>    
>>
>
>Your structure does not look like I-4m2, as minimum
>your struct file contains the line
>CXY LATTICE,NONEQUIV. ATOMS:36
>which is incompatible with body centered type.
>
>The structure looks like orthorhombic and sgroup performs a
>conversion from CXY to primitive lattice. 
>I think that this is correct and calculations with original structure
>might cause problems.
>
>There was a wide discussion on the list of how to create a supercell.
>Only point to note here, is that the numbers after atom name is used
>for breaking symmetry (for example Ga1 and Ga2 can't be equivalent atoms)
>and this is why the symmetry of your structure is orthorhombic.
>I've removed all digital labels and placed 1 for Ga atom at position
>(0,0,0), then the symmetry is tetragonal. But which atoms must be made
>inequivalent is dictated by physics of the problem, this can not
>be made automatically.
>
>Regards,
>Bogdan
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>  
>
Dear B. Yanchitsky

Thank you for your indications

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