[Phonopy-users] Problem in running phonopy for a hex cell

[Aldo H. R. <ar...@qr...>]

Dear Phonopy users

I am running into trouble that I hope somebody can give me a clue on how
to sort this out.
I did a phonon calculation, where the POSCAR was obtained by phonopy, I
was able to
extract the force constants but now I did try to calculate the dispersion
relation and
Phonopy complains with the following message

Mesh sampling mode
Settings:
  Sampling mesh:  [6 6 6]
  Supercell:  [3 3 3]
Spacegroup:  F-43m (216)

Number of atoms in FORCE_SETS doesn't match to supercell.
Please check DIM and FORCE_SETS.

but the DIM I am using was exactly the same dim I did use to create the
supercell... any ideas
on how to go on this?

Thanks

-aldo.

-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: ar...@qr...
        ald...@gm...
www: qro.cinvestav.mx/~aromero