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[abinit-forum] ACCURACY in calculation


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  • From: Enrico <enrico.avenati@yahoo.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] ACCURACY in calculation
  • Date: Tue, 22 Jul 2008 16:14:41 +0200

Hi ,
i would like to know if i can test Ecut convergence and K-points net accuracy
in a separate way.

I mean i'm running Ecut convergence with 2*2*2 K-net until i get a 10exp(-5)
on the deltaH (energy difference).
Then i check the reciprocal space eitha fixed Ecut , 90 Ha let's say, until i
got the same accuracy increasing the K points.
In the end i use the results of structure obtained with the cnvergence Ecut
and
the Kpts net with the desired accuracy.

Is that procedure right?
These variables are slightly dependent, aren't them?

Thank you very much in advance.



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