<div dir="ltr">Dear Thomas,<div><br><div>Thank you for your suggestion. I tightened  EPS_DEFAULT from 1E-10 to 1E-14 and the distance-potential trend is smooth now!  The MAX_SCF is enough for my calculations. So I did not modify it.</div><div><br></div><div>Best Regards,</div><div>Toto Qian<br><br>在 2020年1月5日星期日 UTC+8上午12:41:02，tkuehne写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Dear Toto Qian, <div><br></div><div>you may try tightening EPS_DEFAULT. Also please make sure </div><div>that your SCF has always properly converged MAX_SCF of the </div><div>innrer loop appears a little bit low to me in particular if you are </div><div>using different EPS_SCF values (there is not much reason to </div><div>do so anyhow). </div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br><div><blockquote type="cite"><div>Am 02.01.2020 um 13:56 schrieb toto Qian <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="jn1_MgcgBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">qjh...@gmail.com</a>>:</div><br><div><div dir="ltr"><div style="text-align:left">Dear cp2k developers and users,<br></div><div style="text-align:left"><br></div><div>I am trying to calculate Ar-MoS2(2D) potential energy (= Energy_Ar&MoS2 - Energy_Ar - Energy_MoS2), while the potential energy trend is not smooth, Fig. How can I solve it? Or is it just normal?</div><div>I used <u>def2-TZVP, DFTD3,</u> and pseudopotential for Mo atom. The SCF convergence set is:<u> EPS_SCF 1.0E-7</u> and <u>OUTER_SCF EPS_SCF 2.0E-7</u></div><div><br></div><p style="text-align:center;clear:both"><span><QQ截图20200102204426.jpg></span></p><div><br></div><div>Happy new Decade.<br></div><div><br></div></div><div><br></div>

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