[Pw_forum] About band plot

[Eduardo Ariel Menendez Proupin]

Hi Padmaja,

Please, study the example05
example05:
    This example shows how to use pw.x and postprocessing codes to
    make a contour plot in the [110] plane of the charge density for
    Si, and to plot the band structure of Si.


The code is not aware of the name of the symmetry points (as far as I know).
You should. If you are studying a cubic material, you can find the names and
coordinates of the high symmetry points in a solid state physics or
semiconductor textbook or in one of the hundreds of articles on band
calculations.
If your crystal  has a not so usual lattice, you can use the names defined
in the book
The Mathematical Theory of Symmetry in Solids: Representation Theory for
Point Groups and Space Groups
[image: Cubierta
delantera]<http://books.google.com/books?id=lMdNv_wbu2IC&printsec=frontcover&hl=es&source=gbs_ge_summary_r&cad=0>
Christopher Bradley<http://www.google.com/search?hl=es&tbo=p&tbm=bks&q=+inauthor:%22Christopher+Bradley%22>,
Arthur Cracknell<http://www.google.com/search?hl=es&tbo=p&tbm=bks&q=+inauthor:%22Arthur+Cracknell%22>

http://books.google.com/books?id=lMdNv_wbu2IC&printsec=frontcover&dq=bradley+symmetry&source=bl&ots=Nle4sptJFT&sig=68EASNmZCFBcppbWHbe3_1gSq0c&hl=es&ei=X5W5TYDRBIfe0QGLsaTgDw&sa=X&oi=book_result&ct=result&resnum=1&ved=0CBYQ6AEwAA#v=onepage&q&f=false

or define your own names, i.e, A,B,C, ... , specifying the coordinates of
the points.

Personally I do not like the postscript file generated with plot bands. I
generally use the data file, and make my band diagram with gnuplot (a heavy
of work). If you just want to add the letters, you may edit the postcript
file.

pstoedit - f xfig file.ps file.fig

edit it with xfig, and export to EPS.


---------- Mensaje reenviado ----------
From: Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>
To: pw_forum at pwscf.org
Date: Thu, 28 Apr 2011 05:34:15 +0100 (BST)
Subject: [Pw_forum] About band plot
Hi All
I had put this query last tuesday but didnt get any response. Thats why
asking it again. While plotting band structure, in the output ps file the
code doesn't mention the high symmetry points Gamma, K, L etc. along the X
axis. How to do that?

Thanks in advance

Padmaja Patnaik
Research Scholar
Dept of Physics
IIT Bombay
Mumbai, India

-- 


Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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