<div dir="ltr"><span style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;">Hi Thomas,</span><div><font color="#000000" face="Helvetica"><span style="font-size: 12px;"><br></span></font></div><div><font color="#000000" face="Helvetica"><span style="font-size: 12px;">Thanks for the reply,</span></font></div><div><br></div><div><font color="#000000" face="Helvetica"><span style="font-size: 12px;">To more clarify, I post this question because there may be more functional will be tested and I want a relatively high accuracy(<i>e-6 a.u.</i> say) at the same time, </span></font><span style="font-size: 12px; color: rgb(0, 0, 0); font-family: Helvetica;">so a big safe cutoff is needed.</span></div><div><span style="font-size: 12px; color: rgb(0, 0, 0); font-family: Helvetica;"><br></span></div><div>I'll try <font face="courier new, monospace">EPS_SCF</font> and <font face="courier new, monospace">EPS_DEFAULT</font> later, thank you!</div><div><br></div><div>Best wishes,<br>jtYang<br></div><div><div><br>On Wednesday, July 29, 2020 at 10:19:45 PM UTC+8, tkuehne wrote:<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;line-break:after-white-space">Dear jt Yang, <div><br></div><div>the basis set convergence you observed is already very good! Increasing </div><div>the cutoff values further, but don’t forget that other parameters such as </div><div>EPS_SCF and EPS_DEFAULT may have a much bigger impact. </div><div>In general, you may ask yourself if your target is to single out the PBE limit, </div><div>or to do the most accurate calculation within given computational resources. </div><div>In the case of the latter, available computer time is most likely better spend </div><div><div>by simply increasing the level of theory beyond GGA-based DFT than </div><div>painstakingly trying to improve upon an already converged basis. </div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br><blockquote type="cite"><div>Am 28.07.2020 um 08:23 schrieb jt Yang <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ENudo2v7DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">jt...@gmail.com</a>>:</div><br><div><div dir="ltr">Hi,<br><div><br></div><div>I got a energy converge problem on a surface system.</div><div><br></div><div>- system: TiO2 slab with MeCN adsorbed at it, 192 atoms, vaccum layer 20 angs.</div><div>- with `NGRIDS=4, REL_CUTOFF=<font color="#006666">80, CUTOFF=1200` and NLCC basis, as adviced by the <a href="https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc';return true;" onclick="this.href='https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc';return true;">post</a>, the convergence i got is e-5 a.u.</font></div><div><font color="#006666">- could I push it to e-6 a.u. with higher `NGRIDS` or `REL_CUTOFF`, is that make sense?</font></div><div><font color="#006666">- or for a system like this, it's not realistic to that high accuracy?</font></div><div><font color="#006666"><br></font></div><div><font color="#006666">here is my result:</font></div><div><font color="#006666">relcutoff cutoff E a.u. (PBE)</font></div><div><font color="#006666"><div>80 600 -4644.229268091786</div><div>80 700 -4644.229265371339</div><div>80 800 -4644.229242358915</div><div>80 900 -4644.229242904181</div><div>80 1000 -4644.229242703446</div><div>80 1100 -4644.229243509899</div><div>80 1200 -4644.229242879066</div></font></div><div><font color="#006666"><br></font></div><div><div>Best wishes,</div><div>jtYang</div></div></div><div><br></div>

-- <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="javascript:" target="_blank" gdf-obfuscated-mailto="ENudo2v7DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3515c775-9af8-4c3f-a6b2-c6c4153e1d35o%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/3515c775-9af8-4c3f-a6b2-c6c4153e1d35o%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/3515c775-9af8-4c3f-a6b2-c6c4153e1d35o%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/3515c775-9af8-4c3f-<wbr>a6b2-c6c4153e1d35o%<wbr>40googlegroups.com</a>.<br>
</div></blockquote></div><br></div><br><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="javascript:" target="_blank" gdf-obfuscated-mailto="ENudo2v7DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">td...@mail.upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">+49/(0)5251/60-5726</div></div></div></div>
</div>
<br></div></blockquote></div></div><br>On Wednesday, July 29, 2020 at 10:19:45 PM UTC+8, tkuehne wrote:<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;line-break:after-white-space">Dear jt Yang, <div><br></div><div>the basis set convergence you observed is already very good! Increasing </div><div>the cutoff values further, but don’t forget that other parameters such as </div><div>EPS_SCF and EPS_DEFAULT may have a much bigger impact. </div><div>In general, you may ask yourself if your target is to single out the PBE limit, </div><div>or to do the most accurate calculation within given computational resources. </div><div>In the case of the latter, available computer time is most likely better spend </div><div><div>by simply increasing the level of theory beyond GGA-based DFT than </div><div>painstakingly trying to improve upon an already converged basis. </div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br><blockquote type="cite"><div>Am 28.07.2020 um 08:23 schrieb jt Yang <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ENudo2v7DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">jt...@gmail.com</a>>:</div><br><div><div dir="ltr">Hi,<br><div><br></div><div>I got a energy converge problem on a surface system.</div><div><br></div><div>- system: TiO2 slab with MeCN adsorbed at it, 192 atoms, vaccum layer 20 angs.</div><div>- with `NGRIDS=4, REL_CUTOFF=<font color="#006666">80, CUTOFF=1200` and NLCC basis, as adviced by the <a href="https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc';return true;" onclick="this.href='https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc';return true;">post</a>, the convergence i got is e-5 a.u.</font></div><div><font color="#006666">- could I push it to e-6 a.u. with higher `NGRIDS` or `REL_CUTOFF`, is that make sense?</font></div><div><font color="#006666">- or for a system like this, it's not realistic to that high accuracy?</font></div><div><font color="#006666"><br></font></div><div><font color="#006666">here is my result:</font></div><div><font color="#006666">relcutoff cutoff E a.u. (PBE)</font></div><div><font color="#006666"><div>80 600 -4644.229268091786</div><div>80 700 -4644.229265371339</div><div>80 800 -4644.229242358915</div><div>80 900 -4644.229242904181</div><div>80 1000 -4644.229242703446</div><div>80 1100 -4644.229243509899</div><div>80 1200 -4644.229242879066</div></font></div><div><font color="#006666"><br></font></div><div><div>Best wishes,</div><div>jtYang</div></div></div><div><br></div>

-- <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="javascript:" target="_blank" gdf-obfuscated-mailto="ENudo2v7DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3515c775-9af8-4c3f-a6b2-c6c4153e1d35o%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/3515c775-9af8-4c3f-a6b2-c6c4153e1d35o%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/3515c775-9af8-4c3f-a6b2-c6c4153e1d35o%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/3515c775-9af8-4c3f-<wbr>a6b2-c6c4153e1d35o%<wbr>40googlegroups.com</a>.<br>
</div></blockquote></div><br></div><br><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="javascript:" target="_blank" gdf-obfuscated-mailto="ENudo2v7DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">td...@mail.upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">+49/(0)5251/60-5726</div></div></div></div>
</div>
<br></div></blockquote><br>On Wednesday, July 29, 2020 at 10:19:45 PM UTC+8, tkuehne wrote:<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;line-break:after-white-space">Dear jt Yang, <div><br></div><div>the basis set convergence you observed is already very good! Increasing </div><div>the cutoff values further, but don’t forget that other parameters such as </div><div>EPS_SCF and EPS_DEFAULT may have a much bigger impact. </div><div>In general, you may ask yourself if your target is to single out the PBE limit, </div><div>or to do the most accurate calculation within given computational resources. </div><div>In the case of the latter, available computer time is most likely better spend </div><div><div>by simply increasing the level of theory beyond GGA-based DFT than </div><div>painstakingly trying to improve upon an already converged basis. </div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br><blockquote type="cite"><div>Am 28.07.2020 um 08:23 schrieb jt Yang <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ENudo2v7DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">jt...@gmail.com</a>>:</div><br><div><div dir="ltr">Hi,<br><div><br></div><div>I got a energy converge problem on a surface system.</div><div><br></div><div>- system: TiO2 slab with MeCN adsorbed at it, 192 atoms, vaccum layer 20 angs.</div><div>- with `NGRIDS=4, REL_CUTOFF=<font color="#006666">80, CUTOFF=1200` and NLCC basis, as adviced by the <a href="https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc';return true;" onclick="this.href='https://groups.google.com/forum/#!topic/cp2k/GwdlTOVgBYc';return true;">post</a>, the convergence i got is e-5 a.u.</font></div><div><font color="#006666">- could I push it to e-6 a.u. with higher `NGRIDS` or `REL_CUTOFF`, is that make sense?</font></div><div><font color="#006666">- or for a system like this, it's not realistic to that high accuracy?</font></div><div><font color="#006666"><br></font></div><div><font color="#006666">here is my result:</font></div><div><font color="#006666">relcutoff cutoff E a.u. (PBE)</font></div><div><font color="#006666"><div>80 600 -4644.229268091786</div><div>80 700 -4644.229265371339</div><div>80 800 -4644.229242358915</div><div>80 900 -4644.229242904181</div><div>80 1000 -4644.229242703446</div><div>80 1100 -4644.229243509899</div><div>80 1200 -4644.229242879066</div></font></div><div><font color="#006666"><br></font></div><div><div>Best wishes,</div><div>jtYang</div></div></div><div><br></div>

-- <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="javascript:" target="_blank" gdf-obfuscated-mailto="ENudo2v7DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3515c775-9af8-4c3f-a6b2-c6c4153e1d35o%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/3515c775-9af8-4c3f-a6b2-c6c4153e1d35o%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/3515c775-9af8-4c3f-a6b2-c6c4153e1d35o%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/3515c775-9af8-4c3f-<wbr>a6b2-c6c4153e1d35o%<wbr>40googlegroups.com</a>.<br>
</div></blockquote></div><br></div><br><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="javascript:" target="_blank" gdf-obfuscated-mailto="ENudo2v7DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">td...@mail.upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">+49/(0)5251/60-5726</div></div></div></div>
</div>
<br></div></blockquote></div>