[Pw_forum] Plotting isosurface with xcrysden

seunghwan lee seung43210 at yahoo.com
Wed Jan 27 17:46:01 CET 2010


Hi All,

I am trying to plot electron density using Xcrysden with the .xsf file 
from pp.x. My system is nanotube (with lots of empty space) with the origin
at the center of nanotube. When I plot the system with Xcrysden, 
the nanotube is chopped off and redistributed into the coners of unit cell. 
I can make the atoms back together and make a whole using
"translational asymmetric unit" option, but I can't do the same for the 
isosurface of electron density. So, the isosurface remins chopped off. 
I tried to regenerate .xsf file (using pp.x) with the origin of plotting 
parallelepiped specified by e1(i), e2(i), e3(i) and x0(i), but it didn't 
make any difference.

Is there any way to fix this in Xcrysden?

Thank you for your help.

Seunghwan Lee
UNC


      



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