Dear <span style="caret-color: rgb(49, 53, 59); color: rgb(49, 53, 59); font-family: Verdana, "Microsoft Yahei", SimSun, sans-serif;">Yibo Wang</span><div><font color="#31353b" face="Verdana, Microsoft Yahei, SimSun, sans-serif"><span style="caret-color: rgb(49, 53, 59);"><br /></span></font></div><div><font color="#31353b" face="Verdana, Microsoft Yahei, SimSun, sans-serif">If there is no MD output most probably the electronic structure optimization at the very first step is not converging. </font></div><div><font color="#31353b" face="Verdana, Microsoft Yahei, SimSun, sans-serif">If this is the case, one should first work on the electronic structure settings.</font></div><div><font color="#31353b" face="Verdana, Microsoft Yahei, SimSun, sans-serif">Could you run ab initio MD without metadynamics for the same system?</font></div><div><font color="#31353b" face="Verdana, Microsoft Yahei, SimSun, sans-serif"><br /></font></div><div><font color="#31353b" face="Verdana, Microsoft Yahei, SimSun, sans-serif">Regards</font></div><div><font color="#31353b" face="Verdana, Microsoft Yahei, SimSun, sans-serif">Marcella</font></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, March 22, 2023 at 2:29:43 AM UTC+1 yibowang333 wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<span style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px">Dear </span><span style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px">users and developers</span><span style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px">,</span><div style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px;word-break:break-word!important"> </div><div style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px;word-break:break-word!important"> I want to do a metadynamic test of CO2 adsorption on a C2N graphene, but I found that there is still no output trajectory file after running for nearly 15 hours. I chose the distance from an O atom(in red color) and C atom(in gray color) in the CO2 molecule to the Fe atom(in green color) on the substrate as the CV. I think this setting should be reasonable. I wrote the following input file with reference to the ppt on the official course, but I don't know if it is accurate. In addition, I don't quite understand the meaning of the parameters in lambda, mass and WALL in the metavar module. I hope I can get an explanation if possible. Below is my <span style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;font-size:14px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:22.4px;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none">input file,the </span>initial structure, and the final state I want to have.</div><div style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px;word-break:break-word!important"><br></div><div style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px;word-break:break-word!important"></div><div style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px;word-break:break-word!important"><span style="line-height:22.4px"><span style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;font-size:14px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:22.4px;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline!important;float:none"> Appreciate</span> a lot for your help!</span><br></div><div style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px;word-break:break-word!important"><span style="line-height:22.4px"><br></span></div><div style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px;word-break:break-word!important"><span style="line-height:22.4px">Sincerely,</span><br></div><div style="color:rgb(49,53,59);font-family:Verdana,'Microsoft Yahei',SimSun,sans-serif;line-height:22.4px;word-break:break-word!important">Yibo Wang</div><span>
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