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#13327 02/05/07 03:47 PM
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mzzt Offline OP
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Dear ALL,

How many transformations should be present in an xtl file which is meant for carrying out simulations of an orthorhombic system?

There are so many ways explained in the crystl.doc, but which one to follow? I am confused!!

kindly suggest,
waiting eagerly,
regards,
MzZt.

mzzt #13328 02/05/07 04:04 PM
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rmv Online Content
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For lattice types with 6 parallel faces, the answer is at least 26; if any of the edge lengths are shorter than the cutoff (CTOFNB), then more are needed. The primary box should be at the center of a 3x3x3 stack of boxes (26 are images).

rmv #13329 02/05/07 05:41 PM
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A followup-- the above assumes simple P1 symmetry for the case when all atoms in the unit cell are represented.

For a simulation of an asymmetric unit with multiple symmetry operations, the number of transformations needed may be larger.


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