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magnetic_refinements [2012/06/22 14:04]
johnsoevans
magnetic_refinements [2020/07/16 11:29] (current)
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 Two common pitfalls are comparing moments between different pieces of software (there are several different conventions in use) and scaling moments appropriately when the magnetic cell size is different to the nuclear. ​ Scaling is discussed in the tutorial. ​ There are notes on moment conventions on Branton'​s IUCr commission website ([[http://​cmswiki.byu.edu/​wiki/​Magnetic_Coordinates ​ |IUCr commission website]]). ​ I've reproduced the June 2012 version of these below, though they may change. Two common pitfalls are comparing moments between different pieces of software (there are several different conventions in use) and scaling moments appropriately when the magnetic cell size is different to the nuclear. ​ Scaling is discussed in the tutorial. ​ There are notes on moment conventions on Branton'​s IUCr commission website ([[http://​cmswiki.byu.edu/​wiki/​Magnetic_Coordinates ​ |IUCr commission website]]). ​ I've reproduced the June 2012 version of these below, though they may change.
 +
 +One way of checking refinements (to make sure no symmetry bugs) is to write everything out in p1 using a command like:
 +
 +<code topas>​p1_fractional_to_file aac-0-xyzs.txt ​
 +in_str_format</​code>​
 +
 +and then checking the refinement in P1 (1.1). ​ This is probably a sensible thing to do in early days of magnetic topas. ​ You can also put the line below into an input file which will check Fmag in space group in use against P1 (1.1) with a tolerance of 1.0e-9 (it will slow the refinement a little):
 +
 +<code topas>​test_mag 1.0e-9</​code>​
  
 ====== Topas Coordinate System ====== ====== Topas Coordinate System ======

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