<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Hi Naina,<div><br><span>Could you please share the exact steps you took for compiling CP2K including the configuration you used?</span><div><br id="lineBreakAtBeginningOfMessage"><div>
<div>Best,</div><div>Beliz</div>
</div>
<div><br><blockquote type="cite"><div>On 16 Sep 2025, at 09:01, Naina Sethi <sethinaina336@gmail.com> wrote:</div><br class="Apple-interchange-newline"><div><meta charset="UTF-8"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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; float: none; display: inline !important;">Hi Dr. </span><span style="font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: nowrap; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px;">Beliz,</span><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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;"><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap-mode: nowrap;">I tried installing the developer version of CP2K; however, I couldn't succeed.</span></font><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 16px;">I was unable to complete the installation due to an issue with the source code of </span><b style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 16px;">Sirius</b><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 16px;">, which is a required dependency for CP2K.</span></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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;"><font face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><span style="font-size: 16px;">Could you please suggest some solution?<br></span></font><br></div><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: 400; 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 Wednesday, September 10, 2025 at 7:34:40 PM UTC+5:30 Beliz Gökmen wrote:<br></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;">Hi Naina,<div>Thanks for reporting this. You can find the updated code in the development version of<span class="Apple-converted-space"> </span><a href="https://github.com/cp2k/cp2k" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k&source=gmail&ust=1758092361712000&usg=AOvVaw2YeUjD-5nDWCemetpQcwc3">cp2k</a>.</div><div>Best,</div><div>Beliz<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 8 September 2025 at 05:17:23 UTC-5 Naina Sethi wrote:<br></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;">Even with periodic none in subsystem gives same results.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 8, 2025 at 2:43:25 PM UTC+5:30 Johann Pototschnig wrote:<br></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>You are still missing the "PERIODIC NONE" in the SUBSYS section:</div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.PERIODIC" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html%23CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.PERIODIC&source=gmail&ust=1758092361713000&usg=AOvVaw1JikOOiXPqVpRNNtm5pHFh">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.PERIODIC</a></div><div><br></div><div>There is a warning in your output.</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, September 5, 2025 at 8:42:47 PM UTC+2 Naina Sethi wrote:<br></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;">Dear Prof. Hutter,<div>Is there any mistake in my input setup? Could you please help.<br><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, August 25, 2025 at 3:05:15 PM UTC+5:30 Naina Sethi wrote:<br></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>I am using CP2K version 2024.3 and attempted to reproduce one of the sample calculations on the benzene molecule (<a rel="noopener nofollow" href="https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red&source=gmail&ust=1758092361713000&usg=AOvVaw1IiU_1zciFOTz91JMEs8Os">https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red<span aria-hidden="true"></span></a>). However, I am unable to obtain force constants similar to those that i get from gaussian. While the vibrational frequencies, IR intensities, and reduced masses agree perfectly with Gaussian results, the force constants differ significantly(specifically for lower frequency regime). This discrepancy is concerning because the magnitude of the force constants is critical for my work. Could you please advise whether this might be related to changes in the code since the example was prepared, or if I might be missing something in my setup?</p><p>I am attaching the Input and output files from CP2K and gaussian calculation. Kindly suggest. </p><p>Thank you very much for your time and guidance.</p><p>Best regards,</p><br></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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;"><br class="webkit-block-placeholder"></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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; float: none; display: inline !important;">--<span class="Apple-converted-space"> </span></span><br style="caret-color: rgb(0, 0, 0); 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