<div dir="ltr"><div>Hi</div><div><br></div><div>It's always good to start your hybrid-DFT calculation from a pre-converged GGA wavefunction and a GGA optimised geometry. This will likely to accelerate your SCF convergence of hybrid-DFT calculation, or if you are running a GEO_OPT, then it will take less steps for the GEO_OPT to converge at hybrid-DFT level.</div><div><br></div><div>In terms of accelerating the SCF convergence of metals, another possibility is to increase the electronic temperature for smearing. I am not sure how will this affect your target property. Maybe some other people can give you more suggestions on that.</div><div><br></div><div>An additional suggestion: you would like to use the PBE0+D3 functional, then in the &VDW_POTENTIAL section, you should change the REFERENCE_FUNCTIONAL from PBE to PBE0. The D3 vdW correction contains several parameters which are XC-dependent.</div><div><br></div><div>SL</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 27 October 2015 at 23:57, jiabo <span dir="ltr"><<a href="mailto:lejia...@163.com" target="_blank">lejia...@163.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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><span><br>On Tuesday, 27 October 2015 21:35:14 UTC, S Ling wrote:</span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><span><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>
</span><div class="gmail_quote"><div><div class="h5">On 27 Oct 2015 21:07, "jiabo" <<a rel="nofollow">leji...@163.com</a>> wrote:<br type="attribution"></div></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div><div class="h5"><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>
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