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

Hello,
It's really hard to say what went wrong in your calculations. Please
follow Abinit netiquette
(http://www.abinit.org/about/?text=../Infos/netiquette). We'll get
much more accurate informations and will be able to help.
regards

PMA

On 4/29/07, Zhang, Waigen <wg.zhang@okstate.edu> wrote:
> Dear all,
>  I am running a structural optimization with parameters from experiment.But
> somehow I
>  can never get the same optimized structural information with experimental
> ones.
>  I set ntime1=50 and ntime2=100 for internal coordinate and lattice
> parameter optimization,
>  which are really time comsuming but still seem not enough.Besides,the
> experimental
>  parameters are under pressure,say 10Gpa.So I set
> strtarget=3*10Gpa,3*0.000.But I always
>  get the sigma(3,1) not equal to zero and
> sigma(1,1),sigma(2,2),sigma(3,3) are quite
>  away from the supposed one.
>
>  Should I consider that the experimental parameters are not correct or
> should I set
>  ntime to some bigger numbers(which is really wasting my life)?
>
>  Zhang,Waigen


--
Pierre-Matthieu Anglade