<p>Dear tkuehne</p><p> </p>
<p>Thanks for your
helping.</p>
<p>Here i am
attaching my input files of massive pre-equilibration and production run of methanol system.</p>
<p>Please help me
on this.</p>
<p>Thanks.</p><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 28, 2021 at 1:21:41 PM UTC-7 tkuehne wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Beside the lack of the dangling OH peak there are a couple of more things at odds: <div>(i) symmetric OH stretch shifted by ~350 cm-1</div><div>(ii) bending mode</div><div><br></div><div>Without providing your input file one can only speculate, maybe a resonance effect </div><div>du to the thermostat, time step etc. or <a href="http://s.th" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://s.th&source=gmail&ust=1625004735293000&usg=AFQjCNGs5lVQc2iYTP0vo2wOSQX4QVl9rg">s.th</a>. completely different … </div><div><br></div><div>Best, </div><div>Thomas <br><div><div><br><blockquote type="cite"></blockquote></div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><blockquote type="cite"><div>Am 27.06.2021 um 23:31 schrieb z sh <<a href data-email-masked rel="nofollow">zs...@gmail.com</a>>:</div><br></blockquote></div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><blockquote type="cite"><div><p>Hello everyone,</p><p>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? </p><div> <br></div><p> Here i am
attaching my power spectrum.</p><p> Please help me
on this.</p><p> Thanks.</p><p><br></p></div></blockquote></div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><blockquote type="cite"><div><p><span><power.png></span><br></p><div><br></div>
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