<div dir="ltr"><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;">Hey,</div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;"><br class=""></div><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;">I managed to run your set up, and yes there’s a line for Fermi energy. </span><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;"><br class=""></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;">About the units: no, as far as I know it’s in a.u., so you’ll have to multiply it by 27.2116 to get eV.</div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;"><br class=""></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;">I’ve also noticed that you’re using </div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;"><span class="" style="font-family: Menlo; font-size: 11px;"><br class=""></span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;"><span class="" style="font-family: Menlo; font-size: 11px;">NPOINTS 1</span><div class=""><br class=""></div><div class="">and it gives you the amount of points (which are used for interpolation) along the line in k-space between two specified special points. I may be missing smth, but this should be about 10 or 100 for smoother band plot. Just wanted to share my concern anyways.</div><div class=""><br class=""></div><div class="">Best,</div><div class="">Pooh</div></div><br>вторник, 30 июля 2019 г., 2:10:30 UTC-5 пользователь Fernan Saiz написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hello,</div><div>Thanks for your message. I suppose that the Fermi level is in eV, isn't it? Please find attached the coordinates file.</div><div><br></div><div><div><div dir="ltr"><div dir="ltr">- Fernan<br></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Jul 30, 2019 at 6:44 AM NGastaPooh <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="PPqOjrAjCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ro...@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">Hey Fernan,<div><br></div><div>As far as I know, for k-points calculation (and probably for other types) there's a "Fermi energy" line in the .out file right on top of the Total energy. If that's what you've implied by Fermi level. </div><div><br></div><div>I've also tried to run your input on cp2k 6.1, but it gave an error saying that the coordinate file you linked/referred to in the input does not exist any more because it's "old". So I could not confirm that the "Fermi energy" line's present in the output file. </div><div><br></div><div>Best,</div><div>Pooh<br><br>пятница, 26 июля 2019 г., 9:31:20 UTC-5 пользователь Fernan Saiz написал:<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"><div>Dear all,</div><div>I was wondering if CP2k can print the Fermi level anywhere in the output file or in a separate file using a k-point calculation. I have tried to print the eigenvalues with the attached input script file, but the complains that it cannot do it.<br></div><div> <br><div><div>Best regards,</div><div> - Fernan Saiz, PhD<br></div><div><div> Marie Skłodowska-Curie individual fellow<br> Institut de Ciència de Materials de Barcelona (ICMAB)</div> Spanish National Research Council (CSIC)<br> Campus de la UAB<br> Bellaterra, 08193, Spain </div></div></div></div></blockquote></div></div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/tv9LDcKFjaQ/unsubscribe" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/tv9LDcKFjaQ/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/tv9LDcKFjaQ/unsubscribe';return true;">https://groups.google.com/d/<wbr>topic/cp2k/tv9LDcKFjaQ/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="PPqOjrAjCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/dee41709-0b00-4b8b-a244-3e3c9bfd1c80%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/dee41709-0b00-4b8b-a244-3e3c9bfd1c80%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/dee41709-0b00-4b8b-a244-3e3c9bfd1c80%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/dee41709-0b00-4b8b-<wbr>a244-3e3c9bfd1c80%<wbr>40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div>