[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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