Dear Hana, <div><br /></div><div>I find that a convergence in the µhartree/atom around 400 Ry is not bad.</div><div>Do the studies you refer to require better energy resolution? </div><div><br /></div><div>Regards</div><div>Marcella<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, April 17, 2023 at 8:06:26 PM UTC+2 Hana 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;">Hello CP2K Community,<div><br><div>I have a system consisting of one pair of [EMIM]+ and [TFSI]- ions for which I want to perform an energy convergence test. I use the all-electron GAPW method along with 6-311G** basis set and BLYP exchange-correlation functional with DFT-D3 correction and no smoothing. I have set EPS_DEFAULT and EPS_SCF to 1E-12 and 1E-8, respectively. Here are the total energies obtained:</div><div><br></div><div><span cellspacing="0" border="0"><span height="17" align="right" valign="bottom">cutoff(Ry) Total Energy(a.u.)<br><font face="Liberation Serif">200 </font></span><span align="right" valign="bottom"><font face="Liberation Serif">-2172.105218573</font></span>
<span height="17" align="right" valign="bottom"><br><font face="Liberation Serif">400 </font></span><span align="right" valign="bottom"><font face="Liberation Serif">-2172.1056897835</font></span>
<span height="17" align="right" valign="bottom"><br><font face="Liberation Serif">600 </font></span><span align="right" valign="bottom"><font face="Liberation Serif">-2172.1056642192</font></span>
<span height="17" align="right" valign="bottom"><br><font face="Liberation Serif">800 </font></span><span align="right" valign="bottom"><font face="Liberation Serif">-2172.105677308</font></span>
<span height="17" align="right" valign="bottom"><br><font face="Liberation Serif">1000 </font></span><span align="right" valign="bottom"><font face="Liberation Serif">-2172.1056768808</font></span>
<span height="17" align="right" valign="bottom"><br><font face="Liberation Serif">1200 </font></span><span align="right" valign="bottom"><font face="Liberation Serif">-2172.1056755387</font></span>
<span height="17" align="right" valign="bottom"><br><font face="Liberation Serif">1400 </font></span><span align="right" valign="bottom"><font face="Liberation Serif">-2172.1056755104</font></span>
<span height="17" align="right" valign="bottom"><br><font face="Liberation Serif">1600 </font></span><span align="right" valign="bottom"><font face="Liberation Serif">-2172.1056755094</font></span>
</span><br></div><div><span cellspacing="0" border="0"><span align="right" valign="bottom"><font face="Liberation Serif"><br></font></span></span></div><div><span cellspacing="0" border="0"><span align="right" valign="bottom"><span style="text-align:start">Although similar studies (studying ionic liquid and using similar setting) use a cutoff energy around 280-300 Ry, my system seems to converge at much higher cutoff values. My question is if there is any way to improve this result. You can find my input and data files attached.</span><font face="Liberation Serif"><br></font></span></span></div><div><span cellspacing="0" border="0"><span align="right" valign="bottom"><span style="text-align:start"><br></span></span></span></div><div><span cellspacing="0" border="0"><span align="right" valign="bottom"><span style="text-align:start">Thanks,</span></span></span></div><div><span cellspacing="0" border="0"><span align="right" valign="bottom"><span style="text-align:start">Hana</span></span></span></div><div><br></div><div><br></div></div></blockquote></div>
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