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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