The ABINIT Users Mailing List ( CLOSED )

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

Is anyone aware of the following? Should I submit a bug report??:

When densities/wavefunctions are generated by ABINIT utility 'cut3d' for
display by Xcrysden, the periodic data is not processed correctly.

Xcrysden considers all data grids to be "general", i.e.  non-periodic.  
(This is explained/mentioned/illustrated, more or less, in the Xcrysden
documentation.) What this means is that redundant grid lines for 2D
periodic data or redundant planes for 3D periodic data must be included in
the *.xsf file. 'cut3d' does not do so.

To illustrate the problem more clearly here is an overly simple 1-D, 2
data point, example:

- Data is:
... 1 2 1 2 1 ...
with repeating unit of: 1 2

- Xcrysden would need (if 1-D data were allowed):
1 2 1

- But cut3d provides:
1 2


Any feedback would be appreciated.

Steve

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