SIR92 Seminvariants

Preparation of data for SEMINVARIANTS routine

FIRST

To perform the estimation of one-phase seminvariants via the first representation.

NRS1 n

The number of the strongest reflections to use for one-phase seminvariants search. Default value = number of strongest reflections chosen by normalization routine (max 350).

LIST

Print the list of the strongest reflections to use for one-phase seminvariants search.

NUMK n

The number of free-vectors used by the second representation formula for the one-phase seminvariants. The default value is computed according to the structural complexity:

                        n = min ( natom/msym + 40, 100 )

where natom is the number of atoms in the cell and msym is the number of symmetry operators of the space group.

NRS2 n

n is the number of the strongest reflections to use for two-phase seminvariants search. Default value = number of strongest reflections chosen by normalization routine (max 350).