[Pw_forum] why the ASR change the mode in the high frequency ?
xu yuehua
njuxuyuehua at gmail.com
Thu Oct 23 11:04:16 CEST 2008
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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