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#1 | Non-symmetric thin-film setup datum

Tue May 31, 2022 4:36 am

Dear Fleur Community,

For a thin film setup, the list of atoms should be arranged such that the film is centered around the (x,y,0) plane. But for the below condition, it is impossible to put z=0 for magnetic ions:
#-------lattice vectors-------------
3.335691 0.000000 0.000000
-0.035785 3.814516 0.000000
0.000000 0.000000 31.597437
#-------Positions-------------------
atom1 0.750000 0.750000 0.416122
atom1 0.250000 0.250000 0.583878
atom2 0.250000 0.250000 0.488096
atom2 0.750000 0.750000 0.511904
magnetic-atom 0.250000 0.750000 0.470494
magnetic-atom 0.750000 0.250000 0.529506
Could you please tell me how one can solve the problem for this geometry?

Best, Mohammad

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#2 | RE: Non-symmetric thin-film setup datum

Fri Jun 03, 2022 6:59 pm

Just determine the maximal and minimal z coordinates, maxZ, minZ, in your set of atoms and calculate

centerZ = (maxZ+minZ) / 2.

Then subtract centerZ from all z coordinates in your list.

It doesn't matter whether certain atoms are magnetic or special in another way. only the atom coordinates are of relevance in this strategy.

For certain calculations it may also be advisable to set up a film unit cell that is symmetric with respect to the z=0 plane and the atom coordinates and types. But this is not necessarily needed.

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