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


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  • From: "P. Ganesh" <pganesh@ciw.edu>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] non-linear coeff. using WC-GGA
  • Date: Fri, 04 Jul 2008 14:44:06 -0400

Thanks. I will look into it then.

Ganesh

Xavier Gonze wrote:
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





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