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Re: [abinit-forum] Question about the warning "New trial energy at line xx is higher than former"

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Question about the warning "New trial energy at line xx is higher than former"
Date: Mon, 27 Oct 2008 13:37:05 +0200
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Hi,

This means that for some reasons (non quadratic functions) one step of
the conjugate gradient on wave functions performed by Abinit as yield
an increased energy (thought in your case the increased is lesser 1e-4
%). There could be a large number of resons for that. Yet if you have
started with a well converged SCF calculations and you obtain some
well converged response, there is no need to worry.

regards

PMA

On Mon, Oct 27, 2008 at 1:22 PM, 张�s <zhangting1980323@gmail.com> wrote:
> Dear all:
>
> In response calculations, I often get a lot of warning messages like
> this:
>
> -P-0000 cgwf3: WARNING -
> -P-0000 New trial energy at line 3 = -5.446712E+02
> -P-0000 is higher than former: -5.446712E+02
> What's the meaning? Does it affect the result, and how to avoid this
> annoying warning message? In attachment are my input file, and the run just
> use 5b.pspnc and 7n.pspnc as PP file.

--
Pierre-Matthieu Anglade

[abinit-forum] Question about the warning "New trial energy at line xx is higher than former", 张�s, 10/27/2008
- Re: [abinit-forum] Question about the warning "New trial energy at line xx is higher than former", Anglade Pierre-Matthieu, 10/27/2008