Hi everyone,
I'm having some difficulties outputting .mcif files from Topas v6.
I've used the macro:
http://topas.dur.ac.uk/topaswiki/doku.php?id=out_cif_mag
And i've been using VESTA to visualize my structure.
From the above mentioned macro i changed the line "Out_String("\n_magnetic_atom_site_label")" to Out_String("\n_magnetic_atom_site_moment_label") in line 41
And i commented out the "Out_String("\n_magnetic_space_group_symop_id")".
These 2 edits make the .mcif files "work", but I'm obviously lacking the symmetry operator information now.
A fix could be enumerating the symmetry operators, but I don't know how to add that to the aforementioned macro.
The file should read e.g. for Cm'cm':
loop_
_magnetic_space_group_symop_id
_magnetic_space_group_symop_operation_xyz
_magnetic_space_group_symop_operation_mxmymz
_magnetic_space_group_symop_operation_timereversal
1 -x,-y,-z mx,my,mz +1
2 -x,-y,z+1/2 mx,my,-mz -1
3 -x,y,-z+1/2 -mx,my,-mz +1
4 -x,y,z -mx,my,mz -1
5 -x+1/2,-y+1/2,-z mx,my,mz +1
6 -x+1/2,-y+1/2,z+1/2 mx,my,-mz -1
7 -x+1/2,y+1/2,-z+1/2 -mx,my,-mz +1
8 -x+1/2,y+1/2,z -mx,my,mz -1
9 x,-y,-z -mx,my,mz -1
10 x,-y,z+1/2 -mx,my,-mz +1
11 x,y,-z+1/2 mx,my,-mz -1
12 x,y,z mx,my,mz +1
13 x+1/2,-y+1/2,-z -mx,my,mz -1
14 x+1/2,-y+1/2,z+1/2 -mx,my,-mz +1
15 x+1/2,y+1/2,-z+1/2 mx,my,-mz -1
16 x+1/2,y+1/2,z mx,my,mz +1
Rather than
loop_
_magnetic_space_group_symop_operation_xyz
_magnetic_space_group_symop_operation_mxmymz
_magnetic_space_group_symop_operation_timereversal
-x,-y,-z mx,my,mz +1
-x,-y,z+1/2 mx,my,-mz -1
-x,y,-z+1/2 -mx,my,-mz +1
-x,y,z -mx,my,mz -1
-x+1/2,-y+1/2,-z mx,my,mz +1
-x+1/2,-y+1/2,z+1/2 mx,my,-mz -1
-x+1/2,y+1/2,-z+1/2 -mx,my,-mz +1
-x+1/2,y+1/2,z -mx,my,mz -1
x,-y,-z -mx,my,mz -1
x,-y,z+1/2 -mx,my,-mz +1
x,y,-z+1/2 mx,my,-mz -1
x,y,z mx,my,mz +1
x+1/2,-y+1/2,-z -mx,my,mz -1
x+1/2,-y+1/2,z+1/2 -mx,my,-mz +1
x+1/2,y+1/2,-z+1/2 mx,my,-mz -1
x+1/2,y+1/2,z mx,my,mz +1
Is there a way to pull this or write this when using: Out(Get(mag_sp_xyzs_txt), "%s")
I'm very new to TOPAS so my apologies if this is a simple fix.
Best regards, Mathias