[Pw_forum] asr ="one-dim'

REI.BOND yuzuman19 at livedoor.com
Thu Jun 27 15:48:27 CEST 2013


hello all,

I'd like to calculate phonon dispersion and i use 1D materials(x-direction).


So ,i want to add asr-"one-dim", the cartesian axis is along x,how to
specify x in matdyn,q2r input.

asr ="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).


best,
REI
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