[Wien] Symmetry of the supercell is not taken during initialization

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Fri Aug 19 16:50:10 CEST 2011


>                       Thanks for your quick reply and yes it is true
> that what you have suggested that worked. But it is still not taking the
> generated supercell symmetry. It is showing the warning that the
> multiplicity is not equal. It is generating some other symmetry with
> bravais lattice and no. of ineqivalent atoms changed. Could you please
> tell me how can I solve the problem of not initializing the supercell
> generated case.struct for a spin-polarized calculation. Thanks.

Hard to say for sure without seeing the file, but if you keep labeling 
more and more atoms from the raw supercell (Co1, Co2, Co3,...) 
eventually the symmetry will not be reduced any further.

Stefaan


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