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Re: [abinit-forum] Trouble with convergence in Self-consistent calculation when computing bandstructure.

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Trouble with convergence in Self-consistent calculation when computing bandstructure.
Date: Wed, 16 Jul 2008 09:03:29 +0200
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Hello,

Try to use iprcel if your cell is not homogeneous.
If it is, just tune the value of diemac so that it fits your system
and increase npulayit to 10-20.

regards

PMA

On Tue, Jul 15, 2008 at 7:27 PM, <idoldog@gmail.com> wrote:
> I'm computing the bandstructure of a doping system with 40-atom super cell.
> I
> have finished the geometry optimization step and got the result which i
> used to
> do this calculation.
>
> I use 25 hartree as the ecut, grid of k point is 10X10X10. The condition of
> convergence is 1e-5(At first time, i use 1e-20).
>
> I check the output file which gives me the last vrs2 is about 1e-3.
>
> I really want to know the solutions in this situation. Need your help and
> look
> forward to reply.
>

--
Pierre-Matthieu Anglade

[abinit-forum] Trouble with convergence in Self-consistent calculation when computing bandstructure., idoldog, 07/15/2008
- Re: [abinit-forum] Trouble with convergence in Self-consistent calculation when computing bandstructure., Anglade Pierre-Matthieu, 07/16/2008