<div dir="ltr">at the end of MP page, there is a table, # of K-points, when no kpoints are used, the calculation is computed on gamma point.<div>About the functional... it is important to search some literature about your system and used functionals... but HSE06 is a good one for almost all solid state calculations.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mié, 19 may 2021 a las 5:17, sumit agrawal (<<a href="mailto:sumitag...@gmail.com">sumitag...@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"><div dir="ltr">Thanks Lucas,<br><div><br></div><div>Your suggestions are very helpful and informative.</div><div><br></div><div>I have the following queries :</div><div><br></div><div>Where it is mentioned that calculation is done using gamma points? In the calculation summary I haven't found this.</div><div><br></div><div>Second, can you suggest some good hybrid functional for such types of calculations?</div><div><br></div><div>Third, when I want to choose a lattice structure for my crystal (here for argon it is fcc which is cubic in nature) from a material project, which space group should I choose? I can see there are two space groups for agon cubic structure (<span style="color:rgb(0,0,0);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:17.5px;background-color:rgba(255,255,255,0.65)">m</span><span style="box-sizing:border-box;color:rgb(0,0,0);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:17.5px;background-color:rgba(255,255,255,0.65);text-decoration-line:overline">3</span><span style="color:rgb(0,0,0);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:17.5px;background-color:rgba(255,255,255,0.65)">m and </span><span style="background-color:rgba(255,255,255,0.65);color:rgb(0,0,0);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:17.5px">6/mmm)</span>. For m-3m i can see all the angles are 90 degree but for 6/mmm angles are not 90 degree then how could it be a cubic structure ? Should I go with m-3m only then ?</div><div><br></div><div>Thanks,</div><div>Sumit</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 19, 2021 at 12:48 PM sumit agrawal <<a href="mailto:sumitag...@gmail.com" target="_blank">sumitag...@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">Dear Nicholas,<div><br></div><div>I also found it is 5.64 A on the Materials project. But i want to reproduce data from the following paper. In this paper they have calculated 5.2226 A. </div><div><br></div><div>One query about kpoint mesh: I also use "SCHEME MONKHORST-PACK 8 8 8". Here also I get the cell constant of 5.54 A, but I am not getting below 5.54 A.</div><div><br></div><div><br></div><div>PFA</div><div><br></div><div><br></div><div>Phys. Chem. Chem. Phys., 2015, 17, 17159-17168<br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 19, 2021 at 1:34 AM Nicholas Winner <<a href="mailto:nwi...@berkeley.edu" target="_blank">nwi...@berkeley.edu</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">Where is it reported as 5.2229A? On Materials Project, using PBE with VASP, they calculated 5.64A as the lattice constant. Considering you are using a dispersion correction, your calculation seems reasonably close to that. If you're sure that 5.2229 is the 'correct' answer using PBE+D3 then consider using a finer kpoint mesh.<div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, May 18, 2021 at 12:04:31 AM UTC-7 <a href="mailto:sum...@gmail.com" target="_blank">sum...@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">Dear cp2k users,<br><div><br></div><div>I am trying to optimize the argon unit cell using KPOINTS. The reported cell constant for argon is 5.2229 A. But I am getting a cell constant of 5.5435 A. I have prepared a unit cell with the dimension of 5.2229 A. Then in the $CELL section I mention the same dimension.</div><div><br></div><div>Here I am attaching my input and output files.</div><div><br></div><div>Please give suggestions!!!</div></div>
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