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[Maryam jamali <mar_jamali@yahoo.com>]

Hi,

 

The job was run with 2 different computer: a) 4 GB of RAM, 2.4 GHz CPU   b) 80 GB of  RAM, 2.4 GHz CPU.

in both of them the same problem was watched:  the job is stopped and Idid not see any error in log and output files. 

 
Thank you in advance.

 

Maryam

 

----- Original Message ----
From: Anglade Pierre-Matthieu <anglade@gmail.com>
To: forum@abinit.org
Sent: Saturday, June 14, 2008 11:21:28 AM
Subject: Re: [abinit-forum] The convergence in ecut "stopped again"

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

 

Compose Email: anglade@gmail.com

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