Dear Dr.Gerhard Thanks for your quick answer. According to you, I should start with P1 cell,
which could also obtained by splitting the atomic positions of Fe-atoms of this pm(6) space group (12 atoms). Further, In your mail, I have seen the statement *"For Phonon calculations one would need the P 1 cell, otherwise one moves (in certain cases) 2 or more atoms at once out of there equilibrium positions (here Fe atoms)"* Can please, elaborate it (why one needs P1 cell as starting structure (before doing supercell)) for phonon calculations...why the atoms go out of their equilibrium positions, if i start with other than P1 symmetry. Thanking you and looking forward to your answers Sincerely, Ch. Venkatesh
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