The ABINIT Users Mailing List ( CLOSED )

[paul.boulanger@umontreal.ca]

Hi,
        Benjamin Tardif of our group wrote a python program 
(AbinitStructureViewer.py) to view structures directly from the output file 
of Abinit. It is stored in the Abinit 5.1.2 or higher version of the package 
in the directory: Abinit_directory/util/users/AbinitStructureViewer.py. This 
program needs python with the numeric library. Once you have everything, a 
simple command:

python AbinitStructureViewer.py  -setup

will prompt you for the command to open jmol and to configure if jmol is to 
be launched at each execution. After the program is correctly configured, you 
can use it on any Abinit output file:

python AbinitStructureViewer.py Abinit_output.out

This will create an Abinit_output.xyz that will contain all the atomic 
positions in a format readable by jmol. You can view relaxation as movies or 
simply view the conformation of the molecule for a ground state calculation. 
I must warn you of a slight bug, in a simple cubic form, Abinit does not 
always print in the output file the rprim variable, which is 1 0 0 ; 0 1 0 ; 
0 0 1. In this case, the program will crash. You must edit the output file 
and add this missing information.

Hopes this helps,

                 paul