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Re: [abinit-forum] The convergence in ecut "stopped again"

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] The convergence in ecut "stopped again"
Date: Sat, 14 Jun 2008 09:51:28 +0200
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Hi,

How powerfull is your computer ? With such a big cell you may be going
beyond the capabilities of your computer. Do you get any message in
the log file or in the standard error output ?
(If you do not know the answer, you can run again your job with "bash;
abinis < my.files &> log-error" and look at the end of the file
"log-error").

regards

PMA

On Fri, Jun 13, 2008 at 9:45 PM, Maryam jamali <mar_jamali@yahoo.com> wrote:
> Dear all,
>
> I have inserted my molecule in a supercell and I want to find optimized
> ecut. When I increase ecut or acell, the job is stopped without any
> error.Also I added "iscf 5" to input file, but it did not work and the job
> is stopped again after DATASET 3. What does go wrong with the job? I do not
> know what I should do to avoid this trouble.
>
> Thank you in advance.
>
> You can see the input as follows.
>
>
>
> iput file:
>
> # tube molecule in a big box
>
> ndtset 5
>
> ixc 11
> acell 30 30 5 angstrom
> angdeg 90 90 120
> ecut: 5 ecut+ 5
>
> natom 32
>
> xangst 2.198749 2.198749 -1.7625
> 1.189919 2.872833 0.3525
> 2.198749 2.198749 -0.3525
> 1.189919 2.872833 1.7625
> 0.000000 3.109431 -1.7625
> -1.189919 2.872833 0.3525
> 0.000000 3.109431 -0.3525
> -1.189919 2.872833 1.7625
> -2.198749 2.198749 -1.7625
> -2.872833 1.189919 0.3525
> -2.198749 2.198749 -0.3525
> -2.872833 1.189919 1.7625
> -3.109431 0.000000 -1.7625
> -2.872833 -1.189919 0.3525
> -3.109431 0.000000 -0.3525
> -2.872833 -1.189919 1.7625
> -2.198749 -2.198749 -1.7625
> -1.189919 -2.872833 0.3525
> -2.198749 -2.198749 -0.3525
> -1.189919 -2.872833 1.7625
> 0.000000 -3.109431 -1.7625
> 1.189919 -2.872833 0.3525
> 0.000000 -3.109431 -0.3525
> 1.189919 -2.872833 1.7625
> 2.198749 -2.198749 -1.7625
> 2.872833 -1.189919 0.3525
> 2.198749 -2.198749 -0.3525
> 2.872833 -1.189919 1.7625
> 3.109431 0.000000 -1.7625
> 2.872833 1.189919 0.3525
> 3.109431 0.000000 -0.3525
> 2.872833 1.189919 1.7625
>
> toldff 5.0d-5
> ntypat 1
> znucl 6
> typat 32*1
>
> nkpt 1
> nstep 50
>
> iscf 5
> diemac 12.0
>

--
Pierre-Matthieu Anglade

[abinit-forum] The convergence in ecut "stopped again", Maryam jamali, 06/13/2008
- Re: [abinit-forum] The convergence in ecut "stopped again", Anglade Pierre-Matthieu, 06/14/2008