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adps_with_symmetry_constraints [2018/03/06 02:45]
rowlesmr3 created
adps_with_symmetry_constraints [2018/03/06 02:47]
rowlesmr3
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 Description:​ Include symmetry constraints with anisotropic displacement parameters Description:​ Include symmetry constraints with anisotropic displacement parameters
  
-Comment: by default ​topas (at least in v5-7), doesn'​t constrain the values of anisotropic displacement parameters according to the site symmetry. Symmetry constraints were taken from [1], which is a reprint of [2].+Comment: by default, Topas (at least in v5-7), doesn'​t constrain the values of anisotropic displacement parameters according to the site symmetry. Symmetry constraints were taken from [1], which is a reprint of [2].
  
 The macros below correspond to Table 4.1 in [1], which refers to Table 4.2, which gives the necessary restrictions for each Wyckoff site in each spacegroup. I'm assuming that a general position in any space group has no constraints on the ADP values. The macros below correspond to Table 4.1 in [1], which refers to Table 4.2, which gives the necessary restrictions for each Wyckoff site in each spacegroup. I'm assuming that a general position in any space group has no constraints on the ADP values.
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 +The U12, U13, U23 values in the tables are listed as 2*U12, 2*U13, 2*U23, so I think this means that they should be divided by two. But I think this should only be an issue in nos 13-16, where there is a constraint between U22 and U12.
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 References: ​ References: ​

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