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[abinit-forum] Can KSS calculation be splitted and merged?


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  • From: <6671011@163.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Can KSS calculation be splitted and merged?
  • Date: Wed, 6 Jan 2010 04:35:17 +0100 (CET)

Dear Friends,

I did not expect that the KSS calculation could be so time-consuming—even
much longer than that of the IR/Raman calculation.

Since it is only a GS process, can the KSS calculation be divided into parts
according to the k-points? If so, then they can be calculated at the same
time,
and, finally, their results be merged into one single file—just like we deal
with the ddb and scr.

Possibly, there are some parallelism strategies in the KSS calculation, but
the
above one could be more efficient.

Sincerely,
Gunagfu Luo


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