[Pw_forum] selection of k-path

[priyanka goud]

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
(http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list)

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.

Priyanka,
Ph.D Student,
IICT,
INDIA.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cif-file-inputpw.doc
Type: application/msword
Size: 34816 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110221/85c13a23/attachment.doc>