[Pw_forum] ibrav=12

Eyvaz Isaev eyvaz_isaev at yahoo.com
Fri Feb 18 18:04:35 CET 2011

Dear Paul,

In fact, I am working on this problem in order to support in PlotPhon almost all 
lattice types. I will let you know soon, hopefully.

Best regards,
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

From: W2AGZ <w2agz at w2agz.com>
To: pw_forum at pwscf.org
Sent: Fri, February 18, 2011 10:06:08 AM
Subject: [Pw_forum] ibrav=12

To All (especially Eyvaz):
I would like to create a file for PlotPhon/Include to support general monoclinic 
structures.  Below is the Include file for orthorhombic as an example “kick 
# Simple Orthorhombic lattice (X=b/a, Y=c/a)
  1.0  0.0       0
  0.0  XX        0
  0.0  0.0       YY
# With respect to basis vectors
1   0.00000  0.00000   0.50000    Z
50  0.00000  0.00000   0.00000    G
50  0.500000 0.00000   0.00000    X
50  0.500000 0.50000   0.00000    S
50  0.000000 0.50000   0.00000    Y
50  0.000000 0.00000   0.00000    G
50  0.500000 0.50000   0.50000    R
Now, the “popular” cell convention for monoclinic structures is either 
“b-axis-unique,” or “c-axis-unique.”  PWgui and PWscf prefer the latter, but 
that’s OK, since it’s a simple transformation, as least in direct space, between 
the two.  But, what is the appropiate “include” for ibrav=12 “c-axis unique?”  
I’ve been to “BILBOA,” and the Bouchaert-Smoluchowski-Wigner path I want is 
gamma-a-u-e-z-lambda-gamma for both electrons and phonons.  Incidentally, when I 
was a graduate student, the legend was that the BSW notation was invented by 
physicists to purposely confuse chemists.  So, please tell me how to construct 
the appropriate “scripts/lines” and “include” files accordingly.
Grazi, Paul Grant
IBM Research Staff Member Emeritus
Addenda...I include the following at the risk of angering Santo Paolo who may 
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Australians, Kiwis, Irish, Scots, Welsh, Cornish, Indians and particularly 
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