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Re: What should be the NZVAR value when symmetry is used....?

Alex Granovsky


NZVAR should be computed using a total number of atoms, rather than a symmetry unique number of atoms.

Kind regards,
Alex Granovsky

On Fri Dec 5 '14 8:09am, Siddheshwar Chopra wrote
>Dear Users,
>I just wish to know how should I set the NZVAR value when symmetry is added to input file. Say the total number of atoms with no symmetry constraint are 12, and with symmetry are 3. Then will NZVAR (3N-6) be 30 or 3?

>Kind Regards,

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