[Pw_forum] Re: Band structure calculation for Cu2O

Eduardo Ariel Menendez P emenendez at macul.ciencias.uchile.cl
Wed Feb 23 14:55:19 CET 2005

Dear Aloysius,

Eyvaz has already given you the solution for Cu2O . For next structures
you find in your career, have three advices

1. Install XCRYSDEN, following the
link at http://www.democritos.net/scientific.php
This program can read a PWSCF input file (Menu File/Open structure/Open
PWSCF Input file). Then, with the menu Tools/k-path selection you find a
figure of the Brillouin zone, where clicking at the symmetry points
you retrieve the coordinates.
XCRYSDEN can also be called from PWGUI to
visualize the structure. It is advisable to always visualize the structure
before do gross calculations.

2. It has been said that there is nothing more practical than a good
theory. Read the chaper on the reciprocal lattice in any deep book on
solid State Physics, eg. the chaper II of Solid State Physics, by G.
Grosso and G. Pastori-Parravicini. I guess that Ashcroft & Mermin's book has a similar

3. Find this book
author = {C. J. Bradley and A. P. Cracknell},
title = {The mathematical theory of symmetry in solids},
publisher = {Clarendon Press},
year = {1972}.
It has tables and figures of the high symmetry points for all crystal
classes, and many more issues related to the symmetry of solids.

Have succes,

Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Phone: 56+2+678 74 11

> Message: 1
> Date: Tue, 22 Feb 2005 10:55:26 +1100
> From: Aloysius Soon <aloysius at physics.usyd.edu.au>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] Band structure calculation for Cu2O
> Reply-To: pw_forum at pwscf.org
> Dear all,
> I'm hoping to calculate the band structure for Cu2O but is
> having a hard time finding the high symmetry points for this
> structure.
> Can any kind soul please help? Any sort of data base or
> reference text will be greatly appreciated.
> Cheers!
> Regards,
> Aloysius

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