[Pw_forum] why the ASR change the mode in the high frequency ?

[xu yuehua]

yes, my system shoule have 3 translation and 1 rotational mode
so i add ASR="one-dim.

2008/10/23 Paolo Giannozzi <giannozz at democritos.it>

> xu yuehua wrote:
>
> > in order to get better result, i add the  asr, and of course, the above
> > 4 modes change to be 0cm-1, but  another mode at  high frequency,changes
> > from 3002 to 2880cm-1
>
> simple ASR should set to zero only the three translation modes, not
> 4 modes. Are you by any chance using ASR="one-dim" ? did you read this?
>
> !                  - 'one-dim': 3 translational asr + 1 rotational asr
> !                  imposed by optimized correction of the dyn. mat. (the
> !                  rotation axis is the direction of periodicity; it
> !                  will work only if this axis considered is one of
> !                  the cartesian axis).
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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-- 
Xu Yuehua
physics Department of Nanjing university
China
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