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Re: [abinit-forum] increasing the number of k

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] increasing the number of k
Date: Sat, 2 Jun 2007 11:01:45 +0200
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Hi,

For instance if you use ngkpt jut increase the three numbers. The number of K point will be increased.

About convergence: When you achieve a complete calculation you get a total energy. If you do a few calculations for different number of K-point you can check that the converged energy will be different for each number of k-point. The difference between calculations with large number of k-point is going to be smaller and smaller as the number of k-point is increased. That's what one calls convergence.

Regards

PMA

On 6/2/07, m_mousavi1980@yahoo.com < m_mousavi1980@yahoo.com> wrote:

Dear all abinit users:

I have some problems with increasing the number of k.(k points)
How can i converge the k points?

Best regards;
(Miss)Maliheh Mousavi

--
Pierre-Matthieu Anglade

increasing the number of k, m_mousavi1980, 06/02/2007
- Re: [abinit-forum] increasing the number of k, Anglade Pierre-Matthieu, 06/02/2007