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

[Paolo Giannozzi]

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