Hi,<div><br></div><div>You can create a CIF file it by hand or with the help of software - ASE, pymatgen, pyXtal, etc. </div><div><br></div><div>-T<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, May 23, 2021 at 1:55:19 AM UTC-4 sum...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">This is understood. But if I want to prepare a fcc lattice for any small organic molecule, for example CH3OH or CCl4. Then how will I prepare the fcc lattice for these types of molecules? <br></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, May 23, 2021 at 2:34 AM Travis <<a href data-email-masked rel="nofollow">po...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<div><br></div><div>Symmetry...</div><div>fcc crystal: 8 corners shared across 8 cells + 6 faces shared across 2 cells, reduced is 8*(1/8) + 6*(0.5) = 1 + 3 = 4 atoms. The CIF file has 4 atoms.<br><br></div><div>-T</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, May 22, 2021 at 9:11:56 AM UTC-4 <a href data-email-masked rel="nofollow">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">I have one more query: When we construct a fcc lattice there will be 14 atoms (8 at the corner of the cube and 6 at center of the faces) in a 1x1x1 unit cell. But when we download an argon crystal structure file from a material project, there are only four atoms. Why is this so? <div><br></div><div>Here is the download file.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, May 22, 2021 at 6:31 PM sumit agrawal <<a rel="nofollow">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">Thanks, Lucas....It's very helpful!!</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 21, 2021 at 10:32 PM Lucas Lodeiro <<a rel="nofollow">el...@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">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 rel="nofollow">sum...@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 rel="nofollow">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 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 rel="nofollow">n...@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 rel="nofollow">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> </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 rel="nofollow">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3aeed7b8-2782-4402-a3e4-d1bf789dbb24n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/3aeed7b8-2782-4402-a3e4-d1bf789dbb24n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1621943681132000&usg=AFQjCNFEliJNIo_O5SLRNELD_hpZM2CvsA">https://groups.google.com/d/msgid/cp2k/3aeed7b8-2782-4402-a3e4-d1bf789dbb24n%40googlegroups.com</a>.<br> </blockquote></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 rel="nofollow">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CALSDoYaF6mKqeMOJg2WY0Eceb%2B_qbm-YhW8%2BiE6yv%3DMemAXhQA%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/CALSDoYaF6mKqeMOJg2WY0Eceb%252B_qbm-YhW8%252BiE6yv%253DMemAXhQA%2540mail.gmail.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1621943681132000&usg=AFQjCNEZ0bPPp4wRiVidAmL8Jb12oQpkuA">https://groups.google.com/d/msgid/cp2k/CALSDoYaF6mKqeMOJg2WY0Eceb%2B_qbm-YhW8%2BiE6yv%3DMemAXhQA%40mail.gmail.com</a>.<br> </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 rel="nofollow">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PJZkmiqDmjZ2%3D01EFsk-UpwnJR9vPH2PiEUQ4ryTpNLag%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/CAOFT4PJZkmiqDmjZ2%253D01EFsk-UpwnJR9vPH2PiEUQ4ryTpNLag%2540mail.gmail.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1621943681132000&usg=AFQjCNFYOhXkeeMqU0qOkhfum_hHLjzHqw">https://groups.google.com/d/msgid/cp2k/CAOFT4PJZkmiqDmjZ2%3D01EFsk-UpwnJR9vPH2PiEUQ4ryTpNLag%40mail.gmail.com</a>.<br> </blockquote></div> </blockquote></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 data-email-masked rel="nofollow">cp...@googlegroups.com</a>.<br></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/afb1d1bc-4ea7-4fdb-afe5-c74a81a372c0n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/afb1d1bc-4ea7-4fdb-afe5-c74a81a372c0n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1621943681133000&usg=AFQjCNEL-KiF7tpwJ9n1RDhKCJ_FsaEwfQ">https://groups.google.com/d/msgid/cp2k/afb1d1bc-4ea7-4fdb-afe5-c74a81a372c0n%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div>