<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 Lucas, <div class=""><br class=""></div><div class="">Matt’s comment is correct. But just to be clear, when you want to anneal to 300 K, you </div><div class="">better start from a higher value together with TEMPERATURE_ANNEALING<1. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 09.11.2020 um 13:31 schrieb Matt W <<a href="mailto:mattwa...@gmail.com" class="">mattwa...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><span 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; float: none; display: inline !important;" class="">Yes. To my knowledge you can only get exponential cooling exactly as you stated.</span><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="">Matt<br class=""><br class=""></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: 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, November 9, 2020 at 3:26:36 AM UTC Lucas Wu 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;">Hi Thomas,<div class=""><br class=""></div><div class="">I'm new to CP2K.</div><div class="">So if I want to cool to 300K, I need to set TEMPERATURE=300K, and TEMPERATURE_ANNEALING<1?<br class=""></div><div class=""><br class=""></div><div class="">Best,</div><div class="">Lucas</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, April 27, 2020 at 7:26:39 PM UTC-4 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="">Nope, <div class=""><br class=""></div><div class="">values smaller are for annelaing/quenching, whereas values </div><div class="">larger than 1 can be used to exponentially increase the </div><div class="">temperature. The value is used to rescale the temperature, </div><div class="">which is then used as the target temperature for your </div><div class="">thermostat. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas<br class=""><div class=""><br class=""><blockquote type="cite" class=""></blockquote></div></div></div><div style="word-wrap: break-word; line-break: after-white-space;" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Am 27.04.2020 um 23:58 schrieb Dev Rana <<a rel="nofollow" class="">d...@gmail.com</a>>:</div><br class=""></blockquote></div></div></div><div style="word-wrap: break-word; line-break: after-white-space;" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><div dir="ltr" class="">Thanks Thomas!<div class=""><br class=""></div><div class="">I'm assuming that values higher than 1 are for annealing, and values lower than 1 are for quenching?</div><div class=""><br class=""></div><div class="">Is there a specific way of using this function either by itself or with a thermostat?</div><div class=""><br class=""></div><div class="">Is there a tutorial or sample code you can refer me to?</div><div class=""><br class=""></div><div class="">Best Regards,</div><div class="">Dev<br class=""><br class="">On Monday, April 27, 2020 at 5:29:48 PM UTC-4, tkuehne wrote:<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="">Dear Dev, <div class=""><br class=""></div><div class="">this can be done using TEMPERATURE_ANNEALING. </div><div class="">Values smaller and larger than 1 are necessary for either </div><div class="">case. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas<br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">Am 27.04.2020 um 21:24 schrieb Dev Rana <<a rel="nofollow" class="">d...@gmail.com</a>>:</div><br class=""><div class=""><div dir="ltr" class="">Hello Friends! Hopefully everyone is staying safe during these crazy times.<div class=""><br class=""></div><div class="">I'm modeling metal aluminum conformations and relaxation due to heat.<br class=""><div class=""><br class=""></div><div class="">I'm attempting to take a solid aluminum block (Al) at 298K from crystal and take it to a molten state at 1000K. After some time at 1000K, when the block begins to exhibit equilibrium conditions, I'd like to take it back to a solid room temperature state at 298K. What is the best method to accomplish this? I'm using a CSVR thermostat currently at 1000K. But I'm not sure how to accomplish the annealing (298K to 1000K), quenching (1000K to 298K), and tempering (400K) steps or how to use the annealing function to accomplish all of these three.</div><div class=""><br class=""></div><div class="">Any advice would be fantastic!</div><div class=""><br class=""></div><div class="">Thanks!</div><div class="">Dev</div></div></div><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="">c...@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/5ca6dfb7-5ce9-4193-8e5f-ffb58596cdf1%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/5ca6dfb7-5ce9-4193-8e5f-ffb58596cdf1%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1605011468703000&usg=AFQjCNGKNQplbgpoF5jDPdktao5Q1iAxxA" class="">https://groups.google.com/d/msgid/cp2k/5ca6dfb7-5ce9-4193-8e5f-ffb58596cdf1%40googlegroups.com</a>.<br class=""></div></blockquote></div><br class=""></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;" 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;" 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;" class=""><div style="font-family: Helvetica; font-size: 12px; font-style: 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-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-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-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-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-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; 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line-break: after-white-space;" class=""><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;" 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;" 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;" 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; 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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; 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