adps_with_symmetry_constraints
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adps_with_symmetry_constraints [2018/03/06 02:45] – created rowlesmr3 | adps_with_symmetry_constraints [2024/01/31 11:16] – external edit 127.0.0.1 | ||
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+ | ====== ADPs with Symmetry Constraints ====== | ||
+ | Description: | ||
+ | |||
+ | Comment: In a particular version of Topas 5, it doesn' | ||
+ | |||
+ | In all other versions of Topas, use the keyword " | ||
+ | |||
+ | 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. [Note this table may have an error in space group 227 for Wyckoff site f, check against international tables] | ||
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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. | ||
+ | |||
+ | |||
+ | References: | ||
+ | * [1] Willis, B. T. M., and A. W. Pryor. 1975. Thermal Vibrations in Crystallography. London: Cambridge University Press, pp. 104-110. | ||
+ | * [2] [[https:// | ||
+ | |||
+ | Contributed by: Matthew Rowles | ||
+ | |||
+ | <code topas> | ||
+ | macro ADP(U11, U22, U33, U12, U13, U23) { | ||
+ | u11 U11 | ||
+ | u22 U22 | ||
+ | u33 U33 | ||
+ | u12 U12 | ||
+ | u13 U13 | ||
+ | u23 U23 | ||
+ | } | ||
+ | |||
+ | macro ADP_0 (U11, U22, U33, U12, U13, U23) { ADP(U11, U22 , U33 , U12 , U13 , U23 ) } | ||
+ | macro ADP_1 (U11, U22, U33, U13 ) { ADP(U11, U22 , U33 , 0 , U13 , 0 ) } | ||
+ | macro ADP_2 (U11, U22, U33, U12 ) { ADP(U11, U22 , U33 , U12 , 0 , 0 ) } | ||
+ | macro ADP_3 (U11, U22, U33, U23) { ADP(U11, U22 , U33 , 0 , 0 , U23 ) } | ||
+ | macro ADP_4 (U11, U22, U33 ) { ADP(U11, U22 , U33 , 0 , 0 , 0 ) } | ||
+ | macro ADP_5 (U11, U33, U12 ) { ADP(U11, =Get(u11);, U33 , U12 , 0 , 0 ) } | ||
+ | macro ADP_6 (U11, U33, U12, U13 ) { ADP(U11, =Get(u11);, U33 , U12 , U13 , =Get(u13); | ||
+ | macro ADP_7 (U11, U33, U12, U13 ) { ADP(U11, =Get(u11);, U33 , U12 , U13 , =-Get(u13); ) } | ||
+ | macro ADP_8 (U11, U33 ) { ADP(U11, =Get(u11);, U33 , 0 , 0 , 0 ) } | ||
+ | macro ADP_9 (U11, U22, U23) { ADP(U11, U22 , =Get(u22);, 0 , 0 , U23 ) } | ||
+ | macro ADP_10(U11, U22, U12, U23) { ADP(U11, U22 , =Get(u22);, U12 , =Get(u12);, U23 ) } | ||
+ | macro ADP_11(U11, U22, U13, U23) { ADP(U11, U22 , =Get(u22);, =-Get(u13) | ||
+ | macro ADP_12(U11, U22 ) { ADP(U11, U22 , =Get(u22);, 0 , 0 , 0 ) } | ||
+ | macro ADP_13(U11, U22, U33, U13 ) { ADP(U11, U22 , U33 , =Get(u22)/ | ||
+ | macro ADP_14(U11, U22, U33 ) { ADP(U11, U22 , U33 , =Get(u22)/ | ||
+ | macro ADP_15(U11, U22, U33, U13 ) { ADP(U11, U22 , U33 , =Get(u22)/ | ||
+ | macro ADP_16(U11, | ||
+ | macro ADP_17(U11 | ||
+ | macro ADP_18(U11, | ||
+ | </ | ||
+ | |||
adps_with_symmetry_constraints.txt · Last modified: 2024/02/10 07:58 by 127.0.0.1