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Author Topic: eigenvalue of vibrational modes in IETS run  (Read 5213 times)

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Offline Sabyasachi Sen

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eigenvalue of vibrational modes in IETS run
« on: July 9, 2016, 12:02 »
Kindly highlight me how to get eigenvalue of vibrational modes form Vibrational Mode Report  in IETS run using a twoprobe  relaxed geometry.

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Offline Jess Wellendorff

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Re: eigenvalue of vibrational modes in IETS run
« Reply #1 on: July 11, 2016, 08:47 »
Have a look at the NanoLanguage Reference Manual entry for InelasticTransmissionSpectrum analysis: http://docs.quantumwise.com/manuals/Types/InelasticTransmissionSpectrum/InelasticTransmissionSpectrum.html#NL.Analysis.InelasticTransmissionSpectrum.InelasticTransmissionSpectrum.phononEnergies I guess the method "phononEnergies" is what you need:
Code
iets = InelasticTransmissionSpectrum(....)
phonon_energies = iets.phononEnergies()
print phonon_energies
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