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Re: [abinit-forum] extrapolar method (GW)


Chronological Thread 
  • From: Fabien Bruneval <fabien.bruneval@cea.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] extrapolar method (GW)
  • Date: Thu, 07 May 2009 18:53:05 +0200

I recently observed this type of behavior for a finite system.
I concluded that the extrapolar method was too strong for the large G-vectors.
Maybe in the future, one could think of an extrapolar parameter that depends on G...

By now, I advise you to increase the parameter gwencomp in order to reduce the magnitude of the correction.
(Maybe you'll have to increase slightly the nband as a consequence).

Let us know...

Fabien



Manuel Pérez Jigato wrote:
Dear all

i would like to ask whether the use of the extrapolar method is known to have an important effect on the convergence properties of other paremeters.
A large increase in ecuteps (the size of the dielectric matrix) seems to accompany the extrapolar method (as compared to the full-contiuum calculation).
I mean, about twice as much (this implying a memory increase).

Is there any experience with that?

thanks in advance





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