Thank you so much for this information. Now, it's more clear for me thank u.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">22 Kasım 2021 Pazartesi tarihinde saat 22:38:59 UTC+2 itibarıyla tkuehne şunları yazdı:<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 style="word-wrap:break-word;line-break:after-white-space">This is to say that the maximum value of the potential is outside the standard range. <div>Typically this is in indication that any two atoms are too close to each other, so </div><div>please double-check your initial structure. If there are good reasons you may also </div><div>consider to manually increase EMAX_SPLINE, but be aware that the default 0.5 </div><div>Hartree corresponds to more than 1300 kJ/mol!<br><div><br></div><div>Best, </div><div>Thomas Kühne </div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 22.11.2021 um 20:23 schrieb ışılay öztürk <<a href data-email-masked rel="nofollow">isilay...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div dir="ltr"><span style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px">Do you have any idea about that " GEOMETRY wrong or EMAX_SPLINE too small!  ??</span><div style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><br></div><div style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px">How can I fix this problem?</div><div style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><br></div><div style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><br></div><div><br></div>-- <br><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div><b><i>Işılay</i></b></div></div></div></div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>

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