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Re: [abinit-forum] non-linear coeff. using WC-GGA

From: Xavier Gonze <xavier.gonze@uclouvain.be>
To: forum@abinit.org
Subject: Re: [abinit-forum] non-linear coeff. using WC-GGA
Date: Fri, 4 Jul 2008 20:35:49 +0200
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Dear Ganesh,

The calculation of non-linear coefficients is not implemented with GGA yet.
And it is not only about changing some routine, but one needs to develop the equations to be implemented ...

Best wishes,
Xavier

On 02 Jul 2008, at 15:30, PGanesh wrote:

Dear All,

I would like to use Abinit to compute the non-linear coeffs. using wc-gga functional (ixc=23). Currently it appears that "prepanl 1" is not compatible with ixc=23.
Can anyone suggest how I may go about computing it? (maybe I need to change some routine)

Thanks,
Ganesh

[abinit-forum] non-linear coeff. using WC-GGA, PGanesh, 07/02/2008
- Re: [abinit-forum] non-linear coeff. using WC-GGA, Xavier Gonze, 07/04/2008
  - Re: [abinit-forum] non-linear coeff. using WC-GGA, P. Ganesh, 07/04/2008