The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

In principle yes, 2 atoms should be the same. Send in your in/output for the test cases.

Matthieu

On Sat, Mar 7, 2009 at 6:33 PM, <6671011@163.com> wrote:

Dear friends,

During a RF calculation, if one wants to do the perturbations of n atoms,
usually he/she calculates them in a single file by using rfatpol 1 n.


I wonder if we can speed the RF calculation by splitting it into several
separate files, such as
    file1: rfatpol 1  i
    file2: rfatpol i+1 j
    file3: rfatpol j+1 n
Then the files can be submitted at the same time; when they finish, one can
merge their DDBs.


I tested the forementioned methods in several systems, and most of them give
almost the same results, except a two-atom system.  My question is: are the two
ways equivalent in principle?


Thanks.

Sincerely,
Gunagfu Luo

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500