<div dir="ltr">Thank you!</div><br><div class="gmail_quote"><div dir="ltr">Matt W <<a href="mailto:mattwa...@gmail.com">mattwa...@gmail.com</a>> 于2018年11月11日周日上午5:38写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">K-point sampling is not available for hybrid functionals.<br><br>On Saturday, November 10, 2018 at 10:05:39 AM UTC, Zdenek Futera wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Lina,<div><br></div><div>I don't think that K-point sampling is available for hybrid functionals.</div><div>It's probably not implemented yet.</div><div><br></div><div>Best,</div><div><br></div><div>Zdenek</div><div><br></div><div><br></div><div><br><br>On Saturday, 10 November 2018 02:55:26 UTC, <a>wul...@gmail.com</a> wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi All,<div>I want to print the band structure of WO3 with hybrid functional PBE0 and I get the "CPASSERT failed hfx_energy_potential.F:494" </div><div>Routine Calling Stack : 9 integrate_four_center<br></div><div><br></div><div>The input file downloaded from <a href="https://www.cp2k.org/exercises:2018_uzh_cmest:pdos?s[]=band" rel="nofollow" target="_blank">https://www.cp2k.org/exercises:2018_uzh_cmest:pdos?s[]=band</a></div><div>And the functional PBE0 description are:</div><div><pre style="padding:0.7em 1em;font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;direction:ltr;background-color:rgb(251,250,249);color:rgb(51,51,51);border-radius:2px;overflow:auto;border-width:1px;border-style:solid;border-color:rgb(204,204,204)">&XC ! this is the section to define the electronic exchange &XC_FUNCTIONAL ! our functional is <span style="background-color:rgb(255,255,153)">hybrid</span> &PBE ! it has 75% of PBE SCALE_X 0.75 SCALE_C 1.0 &END &PBE_HOLE_T_C_LR SCALE_X 0.25 ! + 25% of truncated PBE0 functional - that includes exact hfx CUTOFF_RADIUS 3.5 ! that has interaction truncated at 3.5 A from the atomic core &END &END XC_FUNCTIONAL &HF FRACTION 0.25 ! this is the hfx section. The amount of hfx must be consistent with above &SCREENING ! Screening of the electronic repulsion up to the given threshold. This section is needed EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P TRUE ! having an external wave-function, a preliminary screening &END ! can be performed to speed up calculations &MEMORY MAX_MEMORY 800 ! uses some memory to store data and not recompute each step &END &INTERACTION_POTENTIAL ! Sets up interaction potential between the two regions POTENTIAL_TYPE TRUNCATED ! the potential is truncated CUTOFF_RADIUS 3.5 ! at 3.5 A (see above) T_C_G_DATA ./t_c_g.dat ! external file with parameters needed to truncate the potential &END &END</pre><pre style="padding:0.7em 1em;font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;direction:ltr;background-color:rgb(251,250,249);color:rgb(51,51,51);border-radius:2px;overflow:auto;border-width:1px;border-style:solid;border-color:rgb(204,204,204)"><br></pre><pre style="padding:0.7em 1em;font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;direction:ltr;background-color:rgb(251,250,249);color:rgb(51,51,51);border-radius:2px;overflow:auto;border-width:1px;border-style:solid;border-color:rgb(204,204,204)">Thanks!<br></pre><pre style="padding:0.7em 1em;font-family:Consolas,"Andale Mono WT","Andale Mono","Bitstream Vera Sans Mono","Nimbus Mono L",Monaco,"Courier New",monospace;font-size:14px;direction:ltr;background-color:rgb(251,250,249);color:rgb(51,51,51);border-radius:2px;overflow:auto;border-width:1px;border-style:solid;border-color:rgb(204,204,204)">Lina</pre></div></div></blockquote></div></div></blockquote></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="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div>