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Re: [abinit-forum] How to stop and restart a Phonon+Efield calculation smoothly?


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  • From: <6671011@163.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] How to stop and restart a Phonon+Efield calculation smoothly?
  • Date: Sat, 7 Mar 2009 00:12:32 +0100 (CET)



P.S. However, I can not stop the Phonon+Efield calculation by appending exit
at
the head of the *in file or creating a abinit.exit file in the work directory.


-----------------------------

P.S. Later, I tested another system with more than 3 atoms, and their results
agree.


------------------------------
Dear friends,


I am doing a time-consuming linear response-function calculation---now at the
phonon+Efield stage; the problem is that our cluster, which does not support
hibernation, is going to shut down. I hope to reuse the present results in the
future.


Is it possible to realize the above mission by controlling the parameter
rfatpol? For example, if I want to do the perturbation of n atoms, there are
two possible ways:

(1) do the calculation in a single DATASET by using
rfatpol 1 n

(2) do the calculation in two separate calculations (then merge their DDBs)

rfatpol 1 i
rfatpol i n


I tried the above routines by testing the built-in test-file, tnlo_2. However,
they do not give the same result. Could you give me some suggestions?



Thanks.

Sincerely,
Gunagfu Luo



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