[Wien] How to construct struct file of supercell withR type lattice

[Jorissen Kevin]

Two ways : 
 
1./  Implement it yourself.  This is not very hard.  I did it a long time ago, but unfortunately I cannot find the code anymore.
2./  Convert your simple structure to another lattice type, eg. hexagonal or primitive.  These lattices are supported by supercell.
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Hiroki Takahashi
Verzonden: do 30-9-2004 10:27
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] How to construct struct file of supercell withR type lattice



Dear Wien2k users:

I deal with R type lattice (S.G. No.167 R-3c), and
I want to build struct file of supercell. But the
program (x supercell) does not support R type lattice.
I wonder if somebody could tell me how to construct it.

Best regards,
Hiroki Takahashi

-----------------------
Hiroki Takahashi
hiroki_takahashi at mitsui-kinzoku.co.jp
Mitsui Mining & Smelting Co., Ltd.
-----------------------

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