Differences

This shows you the differences between two versions of the page.

--- out_cif_mag [2022/11/03 15:08] – external edit 127.0.0.1
+++ out_cif_mag [2025/06/13 12:50] (current) – johnsoevans
@@ Line 1: / Line 1: @@
 ====== Out_CIF_mag ======
+/6/2025 the macro below was created before magnetic cif formats were defined.  It's only really meant for a quick structural view in vesta.
+If it doesn't work, Glen's modifications below might help.
 Output a CIF with components of magnetic moments along x, y and z.  Note a temporary (18/7/2011) bug in magnetic version of topas means it's best to replace the "%11.5f" formats of the last 3 lines with "%V".
@@ Line 55: / Line 58: @@
                   }
                   }</code>
+suggestion if vesta crashes is as follows.  It hasn't been tested so use with care.  Check the output visually against the topas structure viewer.
+<code topas>
+Out_String("\n\nloop_")
+Out_String("\n_magnetic_space_group_symop_id")
+Out_String("\n_magnetic_space_group_symop_operation_xyz")
+Out_String("\n_magnetic_space_group_symop_operation_mxmymz")
+Out_String("\n_magnetic_space_group_symop_operation_timereversal")
+Out(Get(mag_sp_xyzs_txt),  "%s")
+</code>
+with:
+<code topas>
+Out_String("\n\nloop_")
+Out_String("\n_magnetic_space_group_symop_id")
+Out_String("\n_magnetic_space_group_symop_operation_xyz")
+Out(Get(mag_sp_xyzs_txt_with_id),  "%s")
+</code>
+Then, in the resulting cif, this output section needs to be modified by removing the mx,my,mz sections and adding a comma between the x,y,z part and the time reversal operator.
+For example, this:
+<code topas>
+loop_
+_space_group_symop_magn_operation.id
+_space_group_symop_magn_operation.xyz
+-x,-y,-z  mx,my,mz +1
+-x,-y,-z+1/2  -mx,-my,-mz -1
+x,y,z  mx,my,mz +1
+x,y,z+1/2  -mx,-my,-mz -1
+</code>
+becomes this:
+<code topas>
+loop_
+_space_group_symop_magn_operation.id
+_space_group_symop_magn_operation.xyz
+-x,-y,-z, +1
+-x,-y,-z+1/2, -1
+x,y,z, +1
+x,y,z+1/2, -1
+</code>