[QE-users] No IR vibrational peak

[Lorenzo Paulatto]

Dear Janglight,

where did you expect the peak to appear exactly ?  The classification of 
peaks as IR or Raman active is in the output of phonon, which you did 
not post. The program dynmat can also give the cross-section, but you 
need to enable the calculation of dielectric constant and effective charges.

Kind regards

p.s. The square threshold of 1.d-14 is probably not tight enough.

On 28/11/2022 03:37, 홍장희 wrote:
>
> 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
>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221128/b7c008f1/attachment.html>