How to setup crystals where same atomic specifics have different charge

[ejmeitz]

I'm looking at Bi2Te3 which has two kinds of Te atoms (with different charges). I am unsure how to differentiate these two atoms in the input file when calculating second-order IFCs.

Maybe I'm thinking too far ahead, but if the symmetry solver cannot differentiate between the Te atoms it will find a 2 atom unit cell, when in reality the unit cell should be 8 atoms. Is something like:

NKD = 3
KD = Bi Te Te

and then numbering properly in the &position field from 1-3 the right thing to do?

[ttadano]

Yes, that should work.