The ABINIT Users Mailing List ( CLOSED )

[ramirez_o273@utpb.edu]

Dear Abinitioners, 

I’m an undergraduate student trying to prepare an input file for a 
metal-organic adsorbate system and am having a difficult time defining the 
coordinates of the atoms. Since there is no symmetry related to my system 
(Au(111)-di-substituted benzene) I cannot find any simpler way than to 
explicitly define the Cartesian coordinates with xangst. Now, to do this I’ve 
resorted to creating the system with a commercial GUI-based program and 
obtaining the coordinates from either .pdb or .xyz files. If I convert the 
.xyz information in the proper Abinit format for xangst(not in reduced 
Cartesian coordinates), would it matter where I choose to define the origin 
from which the positions are determined? Is the origin placement arbitrary?  

Thank you in advance for any response. I know this is a newbie-type 
question(indeed it is), but any direction would be greatly appreciated  

Best,
Oscar Ramirez