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- 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
- [abinit-forum] Possible method to speed RF calculation?, 6671011, 03/07/2009
- Re: [abinit-forum] Possible method to speed RF calculation?, matthieu verstraete, 03/07/2009
- Re: [abinit-forum] Possible method to speed RF calculation?, 6671011, 03/07/2009
- Message not available
- Fwd: [abinit-forum] Possible method to speed RF calculation?, matthieu verstraete, 03/08/2009
- Re: [abinit-forum] Possible method to speed RF calculation?, 6671011, 03/08/2009
- Re: [abinit-forum] Possible method to speed RF calculation?, matthieu verstraete, 03/09/2009
- Re: [abinit-forum] Possible method to speed RF calculation?, 6671011, 03/08/2009
- Fwd: [abinit-forum] Possible method to speed RF calculation?, matthieu verstraete, 03/08/2009
- Re: [abinit-forum] Possible method to speed RF calculation?, matthieu verstraete, 03/07/2009
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