[Pw_forum] selection of k-path

priyanka goud 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.

Ph.D Student,
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