Dear All,<div>I have been trying to match the band structure of graphene obtained from cp2k run to that shown in Fig3. of the pdf file (band.pdf) attached.</div><div>It seems to me that the Fermi level has not been set to zero in the cp2k output files. I found the following line in the .out file </div><div>Fermi energy: -0.25438602520561</div><div>and converted it to eV by multiplying it with 27.2.</div><div>So, I added 6.9 to the values (from 4th to the 14th column) of .csv file (file attached) and then plotted the band structure using gnuplot(band_energy_out.dat).</div><div>But it (band.pdf) doesn't look like the one desired.</div><div>Any suggestion on what can lead to the desired result, will be very helpful.</div><div>(Input, output and .bs files attached)</div><div><br></div><div>Regards,</div><div>Anjali<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 7, 2022 at 4:06:20 PM UTC+5:30 Anjali ganai 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="auto">Thank you very much.</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 6 Jul 2022, 6:39 pm Matt Watkins, <<a href data-email-masked rel="nofollow">mattwa...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hello,<div>I used the seeK-path tool (linked in cp2k tools, <a href="https://www.materialscloud.org/work/tools/seekpath" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.materialscloud.org/work/tools/seekpath&source=gmail&ust=1658653898136000&usg=AOvVaw1V2ta95eDw1kfe9khSgSDx">https://www.materialscloud.org/work/tools/seekpath</a>) to generate a band path for graphite.</div><div>Quick look at the results looked reasonable.</div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 6 July 2022 at 09:22:49 UTC+1 Anjali ganai 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">Dear All,<div><br></div><div>I tried finding the band structure of hexagonal boron nitride even but the result does not match with what is expected. Any help is highly appreciated. I can't find what else to change in the input file. Can someone please suggest me something.</div><div><br></div><div>Input file and band structure are attached.</div><div><br></div><div>Regards,</div><div>Anjali</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 5, 2022 at 12:50 PM Anjali ganai <<a rel="nofollow noreferrer">jk83...@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">Dear All,<div><br></div><div>I have been trying to get the band structure of graphene. But the band structure doesn't look like a semimetal. I tried with higher value of NPOINTS and changed the Kpoint girds even, but it was of no help. Can anyone please suggest me something.</div><div><br></div><div>The input file and the bandstructure have been attached.</div><div><br></div><div><br></div><div>Regards,</div><div>Anjali</div>
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