The ABINIT Users Mailing List ( CLOSED )

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

Is there a straightforward way to convert crystal lattice structure from 
a wien2k struct file to abinit input, and vice-versa.

I can do it by hand (with rprim, acell and xcart), but I was hoping there
would be a more direct way. The structures causing difficulty are
body-centred tetragonal, space group #139.

I tried using the spgroup input variable, but it seems I don't know how to 
set up the unit cell parameters (acell, xred/xcart).

Any suggestions would be much appreciated.

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