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.

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Thanks and regards

Krishnaveni Parthasarathy
8939675012


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