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[abinit-forum] Possible method to speed RF calculation?


Chronological Thread 
  • From: <6671011@163.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Possible method to speed RF calculation?
  • Date: Sat, 7 Mar 2009 18:33:57 +0100 (CET)

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



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