Hello everyone,
I am trying to do vibrational analysis for gas phase system. I am following the tutorial " Computing Bulk Phase Vibrational Spectra with CP2k and TRAVIS (2018)". Initially i have done massive equilibration of methanol system for 6000 steps. After that i have done production run for 60000 steps. Then, I calculated the power spectrum with xyz. file. Unfortunately, O-H stretching vibration at 3700 cm-1 is not seen in the power spectrum. Would you please guide me why peak 3700 cm-1 is not seen?
Here i am attaching my power spectrum.
Please help me on this.
Thanks.
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<power.png>
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<power.png>
Dear Lucas
Thanks for your helping.
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<production-run.inp><massive equilibration-run.inp>
Dear Lucas Lodeiro
Hello,
Thank you for your help. As you said I calculated the instantaneous velocities of atoms of methanol from production run. Then, I calculated the power spectrum with velocity file. As this plot shows, the O-H stretching vibration at 3700 cm-1 is seen but unfortunately, the other vibrations from 0 cm-1 to 800 cm-1 are not seen in power spectrum. Would you please guide me why all of the peaks from 0 cm-1 to 800 cm-1 are not seen?
Here i am attaching my power spectrum that was calculated with velocity data.
Please help me on this.
Thanks.
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