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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