<div dir="ltr"><div class="gmail_default" style="font-size:small">Hello Lucas, </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Thank you for sharing your thoughts. So normally for the MOFs system, either VASP or CP2K, gama point is usually selected for calculation since the unit cell has several hundreds of atoms. For the test materials, it only has the direct band gap. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">The xyz coordinate, lattice constants are the same for both VASP and CP2K tests. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">I don't think it is because of EPS_DEFAULT, EPS_PGF_ORB because they are in the magnitudes of -14, and -60. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">I used the basis set: DZVP and auxiliary basis set (ADMM): a combination of c-FIT11 and cFIT3, which are the maximum I can afford, or else, the calculation will run out of memory. I think this might be the case for the large systems. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Could you please share more about the CUTOFF? You mean the GHT basis set (400) and plane wave cutoff (60), right? I think my cutoff is reasonable since I test the convergence for energy but for PBE functional. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">I think this will be a very helpful discussion for all. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Thank you,</div><div class="gmail_default" style="font-size:small">Jenny </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Oct 3, 2023 at 6:48 PM Lucas Lodeiro <<a href="mailto:elunicolomo@gmail.com">elunicolomo@gmail.com</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 dir="ltr">Hello Jenny,<div><br></div><div>AFAIK HSE functional is shortrange functional by definition... it is constructed using the erf(wr) technique and leaving only the short range term. WRT the value of the band gap, the band gap is very dependent on the reciprocal space sampling, whether the band gap is not vertical in reciprocal space or either the eigenvalues are highly dependent on the sampling, so I guess you use kpoints in VASP, did you use the same structure/cell and kpoints in CP2K instead? This is very important to compare both results.</div><div>Also, the accuracy must be set by your calculation settings, as EPS_DEFAULT, EPS_PGF_ORB, your basis set and auxiliary basis set (ADMM). Also the possible screening for the HF part, and the cutoff, which must be sufficient long to ensure the short range decay to low values...</div><div>Regards - Lucas</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mar, 3 oct 2023 a las 17:37, <a href="mailto:jingyu...@gmail.com" target="_blank">jingyu...@gmail.com</a> (<<a href="mailto:jingyun.ye324@gmail.com" target="_blank">jingyun.ye324@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello everyone,<div><br></div><div>I am trying to compare with HSE06 functional using VASP and CP2K. I found out that the band gap calculated using VASP is about 3.7 eV for UiO-66 which is very close to the experimental value 3.6-3.7 eV. </div><div><br></div><div>However, when I use CP2K, the band gap is 4.07 eV, which is almost the same with the data reported by the following paper. (Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study, <span style="box-sizing:border-box;outline:none;color:rgb(0,0,0);font-family:Roboto,arial,sans-serif;font-size:12px"><i style="box-sizing:border-box;outline:none;padding-right:0.3125rem">Inorg. Chem.</i></span><span style="color:rgb(0,0,0);font-family:Roboto,arial,sans-serif;font-size:12px"> </span><span style="box-sizing:border-box;outline:none;color:rgb(0,0,0);font-family:Roboto,arial,sans-serif;font-size:12px"><span style="box-sizing:border-box;outline:none">2015</span></span><span style="box-sizing:border-box;outline:none;color:rgb(0,0,0);font-family:Roboto,arial,sans-serif;font-size:12px">, 54</span><span style="box-sizing:border-box;outline:none;color:rgb(0,0,0);font-family:Roboto,arial,sans-serif;font-size:12px">, 22</span><span style="box-sizing:border-box;outline:none;color:rgb(0,0,0);font-family:Roboto,arial,sans-serif;font-size:12px">, 10701–10710) </span></div><div><span style="box-sizing:border-box;outline:none;color:rgb(0,0,0);font-family:Roboto,arial,sans-serif"><font size="3"><br></font></span></div><div><span style="box-sizing:border-box;outline:none;color:rgb(0,0,0);font-family:Roboto,arial,sans-serif"><font size="3">I wonder if the developer could comment on the accuracy? Or any room to improve the accuracy. (</font></span><font color="#000000" face="Roboto, arial, sans-serif" size="3">HSE06 functional section I used is the default that posted on the CP2K website or lectures by Dr. </font>Sanliang Ling. ) </div><div><br></div><div>Another question: Only shortrange keyword is allowed to use for HSE06? </div><div><br></div><div>Thank you, </div><div>Jenny </div>
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