[Wien] construction of super cell for AFM calculation

[Peter Blaha]

Simply numbering equivalent atoms with the same number does not work.

You have to group at least one or two atoms together (with a certain 
multiplicity, typically you would do this for the magnetic ions). Maybe 
it is easier for you if you rename the spin-up atoms as Fe and the 
spin-dn atoms as Co, then do the symmetry. (After symmetry has been 
done, rename the atoms back to AA_1 and _2. The rest of the atoms leave 
unchanged. sgroup should then find the spacegroup under these 
restrictions and group all other atoms properly.

Regards

Am 03.04.2018 um 08:19 schrieb Krishnaveni. S:
> Dear Wien 2k users,
> 
> I am working on full Heusler alloys. To compare optimized energy in 
> nonmagnetic, ferromagnetic and antiferromagnetic states, I constructed 
> supercell of 2x2x2. As there is no doping or vacuum creation, I just 
> named the position of atoms as atom1, atom2 etc(explained in user 
> guide). As 32 atomic positions generated (i.e 16 for Iridium,8 for 
> manganese and 8 for Aluminum) every attempt of naming the atoms as Ir1, 
> Ir2 for various positions as well as for Mn and Al, it ends with 32 
> atoms with space group 1-p1or with 16 atoms of space group R3m. But my 
> target is to land up with 4 iridium atoms ,2 Manganese and2 Aluminum 
> atoms. How can I achieve this? Some help in this appreciated . Thanks 
> all in advance.
> 
> **//___^
> **//___^
> -- 
> Thanks and regards
> 
> Krishnaveni Parthasarathy
> 8939675012
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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