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[Steven Homolya <Steven.Homolya@spme.monash.edu.au>]

On Fri, 31 Oct 2003 verstraete@pcpm.ucl.ac.be wrote:

> 
> I've noticed that sometimes the density is not centered or is shifted, 
> and your mail sounds like an explanation.

To check, I changed the 'physical' grid dimension (say length L in 
x-direction) for N data points along x, to L * (N-1) / N, and the 
isosurfaces match up with the atom positions perfectly, except that there 
are gaps between NN unit cells (because the N+1st redundant data point is 
missing).

> If you have time to look at cut3d.f it should be very easy to add.
> Otherwise I'll do so when I have time (aka. unforseen future).
> 

For now it might be easier for me to fix up the files by hand or write a
script to do it. I don't have a working f90 compiler...

Steve


-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637