[Pw_forum] selection of k-path
priyankagoud8 at gmail.com
Mon Feb 21 05:55:36 CET 2011
Dear PWSCF users,
Iam trying to calculate the band
structure of a crystal. So for the selection of k-path points Iam
using XCRYSDEN software.
According to the CIF file of the crystal ,symmetry_space_group is : Pc
symmetry type is : Monoclinic
The same I gave as input for the crystal and visualized thriugh
XCRYSDEN for k-path.
It is showing that
The Guessed Bravice Lattice not supported .
But Pc symmetry group is presnt in Bilbao Crystallographic Server
Now which points can i take for the crystal and what labelling I can give.
Here Iam attaching some data of CIF file and the pwscf input .
Please provide me some solutions for this.
Thanks in advance.
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