<div dir="ltr">Thanks for the reply. I have attached the input and output files below. I do not use a pre-converged wavefunction in this calculation.<div><br></div><div>Bests,</div><div>Jiabo</div><div><br></div><div><br></div><div><br>On Tuesday, 27 October 2015 21:35:14 UTC, S Ling wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><p dir="ltr">Hi</p>
<p dir="ltr">Can you upload the full input and output? And did you start from a pre-converged PBE wavefunction?</p>
<p dir="ltr">SL<br>
</p>
<div class="gmail_quote">On 27 Oct 2015 21:07, "jiabo" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="DKkwgUSJCwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">leji...@163.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi, every cp2k user</div><div><br></div><div>I am trying to use a hybrid functional (PBE0) to calculate a metallic/water system, only single point energy needed. However, I find the the SCF loop can not converge, even after 200 steps. Does anyone know how to adjust the parameter to make the SCF converge faster? Is that helpful to set up a bigger CUTOFF_RADIUS value in the input below?</div><div><br></div><div>Best regards,</div><div>Jiabo</div><div><br></div><div><div> &XC</div><div> &XC_FUNCTIONAL</div><div> &PBE</div><div> SCALE_X 0.75</div><div> SCALE_C 1.0</div><div> &END</div><div> &PBE_HOLE_T_C_LR</div><div> CUTOFF_RADIUS 2.0</div><div> SCALE_X 0.25</div><div> &END</div><div> &END XC_FUNCTIONAL</div><div> &HF</div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0E-7</div><div> SCREEN_ON_INITIAL_P FALSE</div><div> &END</div><div> &MEMORY</div><div> MAX_MEMORY 10000</div><div> EPS_STORAGE_SCALING 0.1</div><div> &END</div><div> &PERIODIC</div><div> NUMBER_OF_SHELLS 0</div><div> &END</div><div> &INTERACTION_POTENTIAL</div><div> POTENTIAL_TYPE TRUNCATED</div><div> CUTOFF_RADIUS 2.0</div><div> T_C_G_DATA ./t_c_g.dat</div><div> &END</div><div> FRACTION 0.25</div><div> &END</div></div><div><br></div><div><br></div></div>
<p></p>
-- <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="DKkwgUSJCwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br>
To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="DKkwgUSJCwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/<wbr>group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br>
</blockquote></div>
</blockquote></div></div>