<div dir="ltr">I think the exercise is probably based on an early version of the code and some things have been rearranged.<div><br></div><div>The manual for the version of the code you are using is correct for you, best to update if you can.</div><div><br></div><div>Should be some examples in the $CP2K/tests/QS/regtest-kp directories, I'd expect.</div><div><br></div><div>Matt<br><br>On Saturday, July 1, 2017 at 10:56:39 AM UTC+1, Chanwoo Noh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear all,<div><br></div><div>I want to calculate the band structure of the MoS2 layer.</div><div>I made the input file by referring to the following exercise: <a href="https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2016_uzh_cmest%3Aband_structure_calculation\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGXCoOJv_BMFFkSpQh9g-zDpubUow';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2016_uzh_cmest%3Aband_structure_calculation\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGXCoOJv_BMFFkSpQh9g-zDpubUow';return true;">https://www.cp2k.<wbr>org/exercises:2016_uzh_cmest:<wbr>band_structure_calculation</a></div><div>In this exercise, BAND_STRUCTURE option is in the FORCE_EVAL -- DFT-- KPOINTS section, </div><div>but I found that BAND_STRUCTURE option is in the FORCE_EVAL-- DFT--PRINT section in the manual homepage<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/BAND_STRUCTURE.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT%2FBAND_STRUCTURE.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHmihgVEkhDdqDH9YIp6upXkVN9FQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT%2FBAND_STRUCTURE.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHmihgVEkhDdqDH9YIp6upXkVN9FQ';return true;"> https://manual.cp2k.org/trunk/<wbr>CP2K_INPUT/FORCE_EVAL/DFT/<wbr>PRINT/BAND_STRUCTURE.html</a>.</div><div>Which one is right??</div><div>Where can I get any example input file for band structure calculation?</div><div><br></div><div><br></div><div>Chanwoo Noh,</div></div></blockquote></div></div>