<ul style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(42, 43, 46); font-family: "PingFang SC", "Segoe UI", Arial, "Microsoft YaHei", 微软雅黑, 宋体, "Malgun Gothic", sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: pre-line; word-spacing: 0px; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><li style="box-sizing: border-box; margin: 0px; padding: 0px; list-style: none;"><p style="box-sizing: border-box; margin: 0px 0px 2px; padding: 0px; line-height: 21px; display: inline; font-style: normal; font-weight: 400;">Someone gave me the answer on another forum. </p></li><li style="box-sizing: border-box; margin: 0px; padding: 0px; list-style: none;"><span style="color: rgb(68, 68, 68); font-family: Tahoma, "Microsoft Yahei", Simsun; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: normal; background-color: rgb(249, 249, 250); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline; float: none;">&CENTER_COORDINATES  T would </span><span style="color: rgb(42, 43, 46); font-family: "PingFang SC", "Segoe UI", Arial, "Microsoft YaHei", 微软雅黑, 宋体, "Malgun Gothic", sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: pre-line; word-spacing: 0px; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline; float: none;"> automatically center the molecule. <br /></span></li><li style="box-sizing: border-box; margin: 0px; padding: 0px; list-style: none;"><span style="color: rgb(42, 43, 46); font-family: "PingFang SC", "Segoe UI", Arial, "Microsoft YaHei", 微软雅黑, 宋体, "Malgun Gothic", sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: pre-line; word-spacing: 0px; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline; float: none;">Assuming that the molecule in the last step is not in the center, this command would cause the whole molecule to shift during the restart.</span></li><li style="box-sizing: border-box; margin: 0px; padding: 0px; list-style: none;">I remove this parameter and it seems to be working.<img alt="1688863009617.jpg" width="803px" height="231px" src="cid:bdc84a34-31ab-4d44-a1ba-7335fb9959bd" /></li></ul>

<ul style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(42, 43, 46); font-family: "PingFang SC", "Segoe UI", Arial, "Microsoft YaHei", 微软雅黑, 宋体, "Malgun Gothic", sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: pre-line; word-spacing: 0px; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><li style="box-sizing: border-box; margin: 0px; padding: 0px; list-style: none;">





</li></ul>

<br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年7月8日星期六 UTC+8 19:32:52<Mengxu Li (Mengxu)> 写道：<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>
<font size="4"><span style="font-family:Times New Roman">Dear CP2K users,</span></font></div><div><font style="font-family:Times New Roman" size="4"><span style="color:rgb(0,0,0)">I performed <span lang="EN-US"> AIMD calculations used NVE ensemble. The trajectory with a timestep of 0.5 fs was run for a
total of 50 ps. The I used the restart file to continue the trajectory by 50 ps. I found there was a sharp rise in potential energy after restarting AIMD. There are my input and restart files.<br></span></span></font></div><div><font style="font-family:Times New Roman" size="4"><span style="color:rgb(0,0,0)"><span lang="EN-US"><br></span></span></font></div><div>

<font style="font-family:Times New Roman" size="4"><em style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0)">I</em><span style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none;color:rgb(0,0,0)"><span> </span></span><em style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0)">would</em><span style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none;color:rgb(0,0,0)"><span> </span></span><em style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0)">appreciate</em><span style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none;color:rgb(0,0,0)"><span> </span></span><em style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0)">it</em><span style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none;color:rgb(0,0,0)"><span> </span></span><em style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0)">if</em><span style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none;color:rgb(0,0,0)"><span> </span>you can help me with the<span> </span></span><em style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0)">problem</em></font>

</div><div><font size="4"><span style="font-family:Times New Roman" lang="EN-US"><br></span></font></div><div><span style="font-size:12pt;font-family:"Times New Roman",serif" lang="EN-US"><br></span>

<ul style="box-sizing:border-box;margin:0px;padding:0px;color:rgb(42,43,46);font-family:"PingFang SC","Segoe UI",Arial,"Microsoft YaHei",微软雅黑,宋体,"Malgun Gothic",sans-serif;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:pre-line;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><li style="box-sizing:border-box;margin:0px;padding:0px;list-style:none"><p style="box-sizing:border-box;margin:0px 0px 2px;padding:0px;line-height:21px;display:inline;font-style:normal;font-weight:400"><img alt="图片1.png" width="541px" height="337px" src="https://groups.google.com/group/cp2k/attach/4199e3a2a994e/%E5%9B%BE%E7%89%871.png?part=0.1&view=1"><img alt="微信图片_20230708192604.png" width="541px" height="195px" src="https://groups.google.com/group/cp2k/attach/4199e3a2a994e/%E5%BE%AE%E4%BF%A1%E5%9B%BE%E7%89%87_20230708192604.png?part=0.4&view=1"><br><span style="white-space:normal"></span></p></li></ul></div></blockquote></div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/7452dce7-a557-4fac-9128-2d0cafd5df71n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/7452dce7-a557-4fac-9128-2d0cafd5df71n%40googlegroups.com</a>.<br />