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<p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif">Dear all,</span></p><span style="font-family:verdana,sans-serif">
</span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif"> I am experiencing
some problems with the band structure calculation</span></p><span style="font-family:verdana,sans-serif">
</span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif"><br></span>
</p><span style="font-family:verdana,sans-serif">
</span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif">1) from the
tutorial:
<a href="https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation" target="_blank">https://www.cp2k.org/<wbr>exercises:2016_uzh_cmest:band_<wbr>structure_calculation</a></span></p><span style="font-family:verdana,sans-serif">
</span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif"><br></span>
</p><span style="font-family:verdana,sans-serif">
</span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif">In &KPOINTS section there are</span></p><span style="font-family:verdana,sans-serif">
</span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif">1-A)</span></p><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><span style="font-family:verdana,sans-serif"><code><div><span style="color:#000"> SCHEME MONKHORST</span><span style="color:#660">-</span><span style="color:#000">PACK </span><span style="color:#066">3</span><span style="color:#000"> </span><span style="color:#066">3</span><span style="color:#000"> </span><span style="color:#066">1</span></div></code></span></div><span style="font-family:verdana,sans-serif"><br></span><p></p><span style="font-family:verdana,sans-serif">
</span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif">why a ‚so small‘
sampling ?</span></p><span style="font-family:verdana,sans-serif">
</span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif">Maybe I am
misinterpreting it and it does not work in the same way as in
QuantumESPRESSO</span></p><span style="font-family:verdana,sans-serif">
</span><p style="margin-bottom:0in;line-height:100%"><span style="font-family:verdana,sans-serif">If one wants to
compute band structure in QuantumESPRESSO</span></p><pre style="margin-bottom:0.2in"><span style="font-family:verdana,sans-serif">From : <a href="https://www.materialscloud.org/explore/2dstructures/details/3bc1dfdc-6dff-4639-b680-b90ca3d6b342?nodeType=NODE" target="_blank">https://www.materialscloud.<wbr>org/explore/2dstructures/<wbr>details/3bc1dfdc-6dff-4639-<wbr>b680-b90ca3d6b342?nodeType=<wbr>NODE</a>)<br>- scf :
</span></pre><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><span style="font-family:verdana,sans-serif"><code><div><span style="color:#000">K_POINTS automatic<br><br> </span><span style="color:#066">16</span><span style="color:#000"> </span><span style="color:#066">16</span><span style="color:#000"> </span><span style="color:#066">1</span><span style="color:#000"> </span><span style="color:#066">0</span><span style="color:#000"> </span><span style="color:#066">0</span><span style="color:#000"> </span><span style="color:#066">0</span><span style="color:#000"><br><br></span></div></code></span></div><pre style="margin-bottom:0.2in"><span style="font-family:verdana,sans-serif">
-bands : 132 k points<br><br> 1-B) why these settings are different with respect to the default?
</span><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><span style="font-family:verdana,sans-serif"><code><div><span style="color:#000">WAVEFUNCTIONS REAL <br>FULL_GRID </span><span style="color:#660">.</span><span style="color:#000">TRUE</span><span style="color:#660">.</span></div></code></span></div><span style="font-family:verdana,sans-serif"><br>
2) my own calculation
My goal would be to compute the band-structure for MoS2 sandwiched <br>between two layers of BN : BN-MoS2-BN</span></pre><p style="margin-bottom:0.2in;line-height:100%"><span style="font-family:verdana,sans-serif">
I am trying to compute the band structure using the k-sampling.</span></p><span style="font-family:verdana,sans-serif">
</span><pre style="margin-bottom:0.2in"><span style="font-family:verdana,sans-serif">attached you find my input/output files.<br>
Bands is the file produced with CP2K<br>
bands.set-1.csv is the file produced by the python script <br>attached to the graphene example (see url above)<br>
My problem is that I obtain weird behavior of the bands. <br>Specifically, look at the K point the grey and dark green bands in the ZOOM figure. <br>They have a very strange behavior (sharp angle)<br>
Can anyone help me understand what I am doing wrong?<br>
Thankyou a lot in advance!</span><br><br><img src="cid:0.7" alt=""></pre>
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