[CPMD-list] Is it possible to keep the POINT GROUP fixed in geometry optimization and any molecular dynamics?

[osirixu-cpmd at yahoo.com.cn]

Dear cpmders,

    It seems to me in a geometry optimization
(geo-opt) and any md process, the SYMMETRY can be
fixed if the keyword SYMMETRY is indicated; But when
the keyword POINT GROUP is also indicated, the POINT
GROUP is still changing in the geo-opt and md
simulation: we can check this by restarting the same
job from the previous running. 
To my understanding, this means the system is not
fully equilibrated, but I just wish the POINT GROUP
could keep fixed during the pre-equilibration. Is
there any way to make this?


    Many Thanks!

       Rex
    May 27, 2006



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