<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="">Dear Long, <div class=""><br class=""></div><div class="">the velocities are required, which is why attention should be given to the employed </div><div class="">thermostat settings if not conducting the simulations in the micro canonical NVE </div><div class="">ensemble. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 02.10.2022 um 16:34 schrieb Long Wang <<a href="mailto:longwangk12@gmail.com" class="">longwangk12@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><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="">Dear Kai,</div><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=""><br class=""></div><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="">I have a question regarding the TRAVIS and power spectrum.</div><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="">Is it require only the trajectory to calculate the power spectrum.</div><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="">Could you provide the input for it.</div><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=""><br class=""></div><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="">Thank for you help.</div><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=""><br class=""></div><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="">Best</div><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="">Long<br class=""></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 Friday, 7 January 2022 at 11:58:45 UTC+8 Kai 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 class="">Hello everyone,<span class="Apple-converted-space"> </span><br class=""></div><div class="">I am trying to<span class="Apple-converted-space"> </span><span style="font-weight: normal; font-style: normal; white-space: normal;" class="">calculate the vibrational spectrum of an<span class="Apple-converted-space"> </span><span style="font-weight: normal; font-style: normal; white-space: normal;" class="">inorganic</span><span class="Apple-converted-space"> </span>cluster using TRAVIS. It's simulated for 14 ps with a CSVR timeconstant of 1 ps and 10 fs timestep. I think I get the great shape of the <span style="font-weight: normal; font-style: normal; white-space: normal;" class="">vibrational</span><span class="Apple-converted-space"> </span>curve.<span class="Apple-converted-space"> </span><b class="">But it shows a non zero value at 0 cm-1.</b>This should be unreasonable.<span class="Apple-converted-space"> </span><span style="font-style: normal; white-space: normal;" class="">What should I do</span>?</span></div><div class=""><span style="font-weight: normal; font-style: normal; white-space: normal;" class="">I guess I should remove the 6 macroscopic degrees of freedom (3x translation, 3x rotation), but how?</span></div><div class=""><span style="font-weight: normal; font-style: normal; white-space: normal;" class=""><br class=""></span></div><div class=""><span style="font-weight: normal; font-style: normal; white-space: normal;" class="">Please help me.</span></div><div class=""><span style="font-weight: normal; font-style: normal; white-space: normal;" class="">Thanks all.<img alt="power spectrum.png" width="533px" height="408px" src="https://groups.google.com/group/cp2k/attach/c3037b932334b/power%20spectrum.png?part=0.1&view=1" class=""><br class=""></span></div></blockquote></div><div style="caret-color: rgb(0, 0, 0); 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