[Pw_forum] Plotting isosurface with xcrysden

[vtmtrinh at caltech.edu]

Hi Seunghwan,

I did not use Xcrysden, but I had the same problem when I used GOPenMol. 
I just re-formatted the density data by translating the pieces at 4
corners to the center (You may need to play around with it a little bit).
I think you may do the same thing.

Good luck,

Trinh


> 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
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>