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
