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["lan haiping" <lanhaiping@gmail.com>]

Dear  Ramirez,
 
Since we are using periodic condition to model different systems in abinit package, 
there is no matter where the origin of atomic coordinates are .   It means that we can easily
translate these in x/y/z directions to obtain the same coordinates system we defined

Bests
Hai-Ping

On 10/31/07, ramirez_o273@utpb.edu <ramirez_o273@utpb.edu > wrote:

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

-- 
Hai-Ping Lan 
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn