[Wien] Bug in latest version of Supercell

Dr. Sharat Chandra sharat at igcar.ernet.in
Tue Dec 7 05:47:45 CET 2004


Hi
My mail seems to have been missed because it was posted on a weekend. So, 
I am posting it again.
Regards
Sharat Chandra
----------------------------------------------------

Dear Wien Developers

I am using the latest version (04.11) of wien2k compiled on Fedora Core 1
system using the Lahey compiler. I wanted to generate supercell of the GaN
structure which is

Spgr 186, a=b=3.189 angs, c=5.185 angs, 
Ga at 1/3,2/3,0.3125, 
N  at 1/3,2/3,0.

When I generate the (2x2x2 or 3x3x3) supercell by issuing the command 'x
supercell', the program makes the new struct file by using the H symmetry,
correct lattice parameters (2a,2c or 3a,3c), and generates the number of
atoms correctly (16: 8Ga & 8N, or 54: 27Ga & 27N), but puts the fractional
coordinates of all the 16 or 54 atoms as 0,0,0. It also asks for the
length of vacuum region in a.u. which I give as 0.

I am sorry that I do not have the time to see whether this problem
persists for other symmetries too or to debug the source code to the 
extent possible.

Regards
Sharat Chandra





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