<div dir="ltr">Dear all,<div>I added the following sections to an energy calculation input in order to be able to plot the band structure:</div><div><br></div><div>
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<p class="p1"><span class="s1"> &KPOINTS</span></p>
<p class="p1"><span class="s1"> SCHEME MONKHORST-PACK 3 3 1</span></p>
<p class="p1"><span class="s1"> SYMMETRY OFF </span></p>
<p class="p1"><span class="s1"> WAVEFUNCTIONS REAL</span></p>
<p class="p1"><span class="s1"> FULL_GRID .TRUE.</span></p>
<p class="p1"><span class="s1"> PARALLEL_GROUP_SIZE 0</span></p>
<p class="p1"><span class="s1"> &END KPOINTS</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"> &PRINT</span></p>
<p class="p1"><span class="s1"> &BAND_STRUCTURE</span></p>
<p class="p1"><span class="s1"> ADDED_MOS 2</span></p>
<p class="p1"><span class="s1"> FILE_NAME band.bs</span></p>
<p class="p1"><span class="s1"> &KPOINT_SET</span></p>
<p class="p1"><span class="s1"> UNITS CART_BOHR ! work around a bug in CP2K, should be B_VECTOR</span></p>
<p class="p1"><span class="s1"> SPECIAL_POINT 0.0 0.0 0.0</span></p>
<p class="p1"><span class="s1"> SPECIAL_POINT 1./2. 0.0 0.0</span></p>
<p class="p1"><span class="s1"> NPOINTS 5</span></p>
<p class="p1"><span class="s1"> &END KPOINT_SET</span></p>
<p class="p1"><span class="s1"> &END BAND_STRUCTURE</span></p><p class="p1"><span class="s1">
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</span></p><p class="p1"><span class="s1"> &END PRINT</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13px; font-variant-ligatures: normal;">The calculation was immediately terminated, and I obtained an empty output and the error message below. Do you know what could be wrong?</span><br></span></p><p class="p1"><span class="s1"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13px; font-variant-ligatures: normal;"><br></span></span></p><p class="p1"><span class="s1"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13px; font-variant-ligatures: normal;">Many thanks,</span></span></p><p class="p1"><span class="s1"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13px; font-variant-ligatures: normal;">Cristiana</span></span></p><p class="p1"><span class="s1"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13px; font-variant-ligatures: normal;"><br></span></span></p><p class="p1"><span class="s1"> ***********************************************************************</span></p><p class="p1"><span class="s1"> *** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown ***</span></p><p class="p1"><span class="s1"> *** subsection KPOINTS of section DFT ***</span></p><p class="p1"><span class="s1"> ***********************************************************************</span></p><p class="p2"><span class="s1"></span><br></p><p class="p2"><span class="s1"></span><br></p><p class="p1"><span class="s1"> ***********************************************************************</span></p><p class="p1"><span class="s1"> *** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown ***</span></p><p class="p1"><span class="s1"> *** subsection BAND_STRUCTURE of section PRINT ***</span></p><p class="p1"><span class="s1"> ***********************************************************************</span></p><p class="p2"><span class="s1"></span><br></p><p class="p2"><span class="s1"> </span></p><p class="p1"><span class="s1"> Looking for words in the input similar to the unknown: </span></p><p class="p1"><span class="s1">
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</span></p><p class="p1"><span class="s1"> 'BAND_STRUCTURE'</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"> CP2K failed to parse the input file.</span></p><p class="p1"><span class="s1"> A full description of the input for this CP2K version</span></p><p class="p1"><span class="s1"> can be generated using:</span></p><p class="p2"><span class="s1"> </span></p><p class="p1"><span class="s1"> cp2k.sopt --html-manual</span></p><p class="p2"><span class="s1"> </span></p><p class="p1"><span class="s1"> The manual for the latest version of CP2K is online available:</span></p><p class="p2"><span class="s1"> </span></p><p class="p1"><span class="s1">
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</span></p><p class="p1"><span class="s1"> http://manual.cp2k.org/trunk</span></p></div></div>