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 listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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_______________________________________________ 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 list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
