<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">OK, I misread your email. I thought you are computing a bulk phase vibrational spectra. <div class="">In any case, I would suggest using the CSVR thermostat that is much more robust wrt. </div><div class="">to dynamic quantities than the Nose-Hoover and moreover much less prone to technical </div><div class="">issues such as ergodicity etc. </div><div class="">To equilibrate you may you e.g. CSVR, MASSIVE, TIMECON 50.0 or even less (CSVR </div><div class="">can also be used with smaller time constants!) and NVE, or if temperature control is </div><div class="">desired for such a small system, CSVR, MASSIVE, TIMECON 500.0 for the production </div><div class="">run. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas<br class=""><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 29.06.2021 um 10:26 schrieb z sh <<a href="mailto:zsh1...@gmail.com" class="">zsh1...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><p style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Dear Thomas </p><p style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Thanks for your helping.</p><p style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Here i am attaching my input files of massive pre-equilibration and production run of methanol system.</p><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><p class="">Please help me.</p><p class="">Thanks.</p></div><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><div class="gmail_quote" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div dir="auto" class="gmail_attr">On Monday, June 28, 2021 at 3:15:24 PM UTC-7 z sh wrote:<br class=""></div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><p class="">Dear tkuehne</p><div class=""> <br class="webkit-block-placeholder"></div><p class="">Thanks for your helping.</p><p class="">Here i am attaching my input files of massive pre-equilibration and production run of methanol system.</p><p class="">Please help me on this.</p><p class="">Thanks.</p><br class=""><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 class=""></div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap: break-word; line-break: after-white-space;" class="">Beside the lack of the dangling OH peak there are a couple of more things at odds: <div class="">(i) symmetric OH stretch shifted by ~350 cm-1</div><div class="">(ii) bending mode</div><div class=""><br class=""></div><div class="">Without providing your input file one can only speculate, maybe a resonance effect </div><div class="">du to the thermostat, time step etc. or<span class="Apple-converted-space"> </span><a href="http://s.th/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://s.th&source=gmail&ust=1625041243685000&usg=AFQjCNEVhDSr0CmbFIuwjawHFIqiL8cFiA" class="">s.th</a>. completely different … </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas <br class=""><div class=""><div class=""><br class=""><blockquote type="cite" class=""></blockquote></div></div></div></div><div style="word-wrap: break-word; line-break: after-white-space;" class=""><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Am 27.06.2021 um 23:31 schrieb z sh <<a rel="nofollow" class="">zs...@gmail.com</a>>:</div><br class=""></blockquote></div></div></div></div><div style="word-wrap: break-word; line-break: after-white-space;" class=""><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><p class="">Hello everyone,</p><p class="">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?<span class="Apple-converted-space"> </span></p><div class=""> <br class=""></div><p class=""> Here i am attaching my power spectrum.</p><p class=""> Please help me on this.</p><p class=""> Thanks.</p><p class=""><br class=""></p></div></blockquote></div></div></div></div><div style="word-wrap: break-word; line-break: after-white-space;" class=""><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><p class=""><span class=""><power.png></span><br class=""></p><div class=""><br class=""></div>--<span class="Apple-converted-space"> </span><br class="">You received this message because you are subscribed to the Google Groups "cp2k" group.<br class="">To unsubscribe from this group and stop receiving emails from it, send an email to<span class="Apple-converted-space"> </span><a rel="nofollow" class="">cp...@googlegroups.com</a>.<br class="">To view this discussion on the web visit<span class="Apple-converted-space"> </span><a href="https://groups.google.com/d/msgid/cp2k/53635676-500b-4caa-8e2b-f4c3a2ee7871n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/53635676-500b-4caa-8e2b-f4c3a2ee7871n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1625041243685000&usg=AFQjCNGeGQoiFwKL3mcsIfWd_M0Res4vRA" class="">https://groups.google.com/d/msgid/cp2k/53635676-500b-4caa-8e2b-f4c3a2ee7871n%40googlegroups.com</a>.<br class=""></div></blockquote></div></div></div></div><div style="word-wrap: break-word; line-break: after-white-space;" class=""><div class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><span class=""><power.png></span></div></blockquote></div><br class=""></div></div><br class=""><br class=""><div class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word; line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word; line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word; line-break: after-white-space;" class=""><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word; line-break: after-white-space;" class=""><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">==============================</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">Thomas D. Kühne</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">Dynamics of Condensed Matter</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">Chair of Theoretical Chemistry</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">University of Paderborn</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">Warburger Str. 100</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">D-33098 Paderborn</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; 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