kptbounds

Total energy, geometry optimization, DFT+U, spin....

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sem
Posts: 5
Joined: Sun Nov 28, 2010 8:36 am

kptbounds

Post by sem » Tue Feb 01, 2011 11:47 am

Dear friends,
I want to plot the band structure of graphene in the C2MM space group but I can not find the kptbounds
of graphene in this symmetry
my xred is 1/3 0 0
would U please help me ?
how can i calculate the kptbounds generally ?
thanks in advance .

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: kptbounds

Post by jzwanzig » Tue Feb 01, 2011 1:03 pm

The web site http://www.cryst.ehu.es/ has very nice presentations of the Brillouin zones and special directions for the space groups. This information is also in books, like the big compendium by Bradley and Cracknell.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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