[QE-users] No IR vibrational peak

홍장희 janglight at uos.ac.kr
Mon Nov 28 03:37:06 CET 2022



Hi,

I was calculated ice cluster's vibration using ph.x.

but no IR peaks appeared.

I don't know the reason.

here my input & output

Normal modes for Wurtzite
 &inputph
  tr2_ph=1.0d-14,
  prefix='ice_scf',
  outdir='./out/'
  epsil=.false.,
  trans=.true.,
  asr=.true.
  fildyn='dmat.ice'
 /
 0.0 0.0 0.0


Thanks
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221128/01f95fe3/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: opt_ice.pdb
Type: application/octet-stream
Size: 4732 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221128/01f95fe3/attachment.obj>


More information about the users mailing list