<div dir="ltr">Dear Frederick,<br><br>Thank you very much for your reply. <br>I adjusted the XC section as you said and then got some errors solved. Now I am getting an error in the output file as, <br><br> "The specified OLD file <GTH-HYB-q> cannot be opened. It exist."<br><br>Attached herewith is the output file generated. Could you please help on get this fixed?<br><br>Your help is much appreciated.<br><br>Thanking you and best regards,<br>Ruvini</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Apr 15, 2024 at 11:42 AM Frederick Stein <<a href="mailto:f.stein@hzdr.de">f.stein@hzdr.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Ruvini,</div><div>In principle, you achieve this change by adjusting your &XC-section to</div><div> &XC</div><div> # THis sets the correct scaling factors of the different functionals<br></div><div> &XC_FUNCTIONAL B3LYP
<div> &END XC_FUNCTIONAL</div>
</div><div> &HF</div><div> &INTERACTION_POTENTIAL</div><div> # CP2K employs by default the Coulomb potential which is not applicable in condensed phase<br></div><div> POTENTIAL_TYPE TRUNCATED</div><div> # set it to a value a bit less than half the distance to the nearest neighbor</div><div> CUTOFF_RADIUS 4.99<br></div><div> &END INTERACTION_POTENTIAL<br></div><div> &END HF</div><div> # For the D3 correction<br></div><div> &VDW_POTENTIAL</div><div> POTENTIAL_TYPE PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> REFERENCE_FUNCTIONAL B3LYP<br></div><div> &END<br></div><div> &END<br></div><div> &END XC</div><div>In addition, you should use the B3LYP-optimized pseudopotentials instead of the PADE-versions (Replace GTH-PADE-q* by GTH-B3LYP-q*). Alternatively, you may employ the GTH-HYB-q* pseudopotentials in the POTENTIAL_UZH file.<br></div><div>Beware that calculations with hybrid functionals are significantly more expensive (computation-wise and memory-wise) than calculations on the LDA or GGA level of theory. For that purpose, consider the Auxiliary Density Matrix Method (ADMM) by activating the &AUXILIARY_DENSITY_MATRIX_METHOD section in the &DFT section (see manual <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html" target="_blank">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html</a> and the regtests for the information on the setup).</div><div><br></div><div>Best,</div><div>Frederick<br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Ruvini Attanayake schrieb am Montag, 15. April 2024 um 16:26:36 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all,<br><br>I think this is a very sinmple question. But I get errors when I try to do it. <br><br>I have the attached cp2k input file which is working with 'Pade' functional. I need to make it run with
<span style="font-size:11pt;font-family:Aptos,sans-serif">B3LYP-D3 functional. How do I have to change basis set etc. <br><br>I really appriciate your help. </span><div><span style="font-size:11pt;font-family:Aptos,sans-serif"><br></span></div><div><span style="font-size:11pt;font-family:Aptos,sans-serif">With best regards,<br>Ruvini</span></div></blockquote></div>
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</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font style="background-color:rgb(255,255,255)" color="#000000">A. M. R. N. Attanayake</font></div><div><font style="background-color:rgb(255,255,255)" color="#000000" size="1"><i>B. Tech. -Mechanical Engineering (MNNIT), PG dip. in Nanoscience and Nanotechnology (UOP)</i></font></div><div><font style="background-color:rgb(255,255,255)" color="#000000" size="1"><i>AM-IESL</i></font></div></div></div></div>
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