[Wien] CIF

[Rocquefelte]

Dear Junaid,

A cif file is sufficient. It corresponds to "crystallographic input file".
However you must consider carefully the space group setting.
Indeed, it should be in adequation with the one used by WIEN2k.
An easy manner to check this point is to compare the bond distances 
obtained by "x nn" program with the ones obtained from a 
crystallographic visualization program.

Cheers

Xavier


Le 1/6/2014 7:08 AM, Junaid Munir a écrit :
> Respected Members,
>                      Is CIF  enough to develop the structure file? Or 
> we have to add the position of atoms individually?
>
>
> Regards,
> Junaid
>
>
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