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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Sorry for the long latency. I have not a lot of ideas about the
reasons for the bug you see. Moreover your case is quite time
consuming.

I have observed a few things I find a bit weird in your input. Maybe
correcting those would lead to better results.
First I must say that I run your case with troullier-martins pseudo
potentials. For those the ecut you use is too low. And energy wanders
along minimization steps instead of decreasing.
I am very surprised by the large value you set for dilatmx in the
second dataset.  It would not be very surprising that a bug never
encountered before happens if your cell varies by more than 100%. May
be a workaround would be to have cell parameters allowing smaller
values for dilatmx ?
Also, your calculation converge very slowly yet poses no problems in
term of non-SCF convergence. Why not decreasing nline a little bit.
And why not using a more efficient preconditioner. Moreover, for an
energy minimization, the sensible convergence criterion is forces not
potential residuals. You may save half the SCF steps whose cost will
be decreased by a factor of two...

Regards

PMA

On 8/31/07, duan_semi <abinit_duan@126.com> wrote:
>
> Dear all,
>          When I optimize the structure of PbTiO_3 with different strains
> along c-axis, the c-axis  is  orthogonal to the a-b plane.  the attached
> file is my input file. I find that when strains are larger than a value,
> the following error always appears:
>   wfsinp : enter
> -P-0000  initwf : disk file gives npw=  6563 nband=    22 for k pt number=
>  1
> -P-0000  initwf :    22 bands have been initialized from disk
> -P-0000  initwf : disk file gives npw=  6541 nband=    22 for k pt number=
>  2
> -P-0000  initwf :    22 bands have been initialized from disk
> -P-0000  initwf : disk file gives npw=  6527 nband=    22 for k pt number=
>  3
> -P-0000  initwf :    22 bands have been initialized from disk
> -P-0000  leave_test : synchronization done...
>  wfsinp: loop on k-points and spins done in parallel
>  pareigocc : MPI_ALLREDUCE
> -P-0000  leave_test : synchronization done...
>  wfsinp: loop on k-points done in parallel
> -P-0000 - newkpt: read input wf with ikpt,npw=   1    6563, make ikpt,npw=
> 1  148270
> -P-0000
> -P-0000  sphereboundary: BUG -
> -P-0000   iloop,igb,mgb=       2     125     124
> -P-0000   about to overwrite gbound.
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> -P-0000  leave_new : synchronization done...
> -P-0000  leave_new : exiting...
>
>       Any suggestion will be helpful!
> Thanks!
> DWei
>
>
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-- 
Pierre-Matthieu Anglade