[Wien] Supercell structure co-ordinates are different in Wien2k and PHON

[venkatesh chandragiri]

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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