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- 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
- [abinit-forum] extrapolar method (GW), Manuel Pérez Jigato, 05/07/2009
- Re: [abinit-forum] extrapolar method (GW), Fabien Bruneval, 05/07/2009
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