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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi Robert<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">smearing and k points are not activated by default in CP2K. You have to request these features explicitly in your input by adding the input sections
<a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html">
&SMEAR</a> and <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html">
&KPOINTS</a>. Note, that &OT is not available with smearing and diagonalization (default) has to be used. If your system shows a clear band gap, smearing is most likely dispensable and OT can be used for best computational efficiency.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Robert <bulmavegeta378@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Friday, 13 May 2022 at 20:18<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:16975] Smearing and K-points in CP2K?<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear Cp2k community,<br>
<br>
I am a newbie to cp2k and DFT. I have used VASP a little bit and now trying to get my head around cp2k.
<br>
<br>
In VASP, we would define something like smearing (ISMEAR) and k-points for our calculations, but the way a cp2k input file is set up, I don't see any reference to these two things.
<br>
<br>
Does cp2k have a default way of incorporating smearing and k-points, or is the code's implementation altogether different from VASP? or Is my understanding not complete for DFT?<br>
<br>
I am talking w.r.t the attached cp2k input file that I use for single-point energy vs the INCAR we would use in VASP. I work in the space of zeolite chemistry.<br>
<br>
I would like to hear some thoughts on this from the experts.<br>
<br>
Thanks,<br>
Robert <o:p></o:p></p>
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<o:p></o:p></p>
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