<div dir="ltr"><div><div><div><div>Hi all,<br></div><br></div>When I used hybrid functional, there were some results I couldn't understand.<br></div>When I added 8 extra k-points with weight 0, the total energy doesn't change. This is good.<br></div><div>However,
the eigenvalues for the zero weight k-points are very different from
the ones having weights, almost by 10 eV. Could somebody explain me why
they are so different?<br><br></div><div>I'm using 6.2.1 and the input/output files are attached.<br></div><div><br></div><div>Best,<br>Ye</div><div><div><div><div><div><div><br>K-points with non zero weights<br><br> k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev):<br><br><b> -53.0839 -52.9906 -28.0827 -28.0368 -27.9204</b> -27.8593 -27.8356 -27.7968<br> -12.1235 -10.9444 -10.2473 -10.1599 1.3972 1.8189 2.3804 3.1172<br> 3.1651 4.5989 4.6761 5.0642 6.2827 6.6244 6.7135 7.1938<br> 12.2533<br><br> k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev):<br><br> <b>-53.1117 -53.0153 -28.0928 -28.0546 -28.0480</b> -27.9769 -27.9020 -27.8822<br> -11.7609 -10.6965 -10.3172 -10.2280 1.8505 2.1602 2.7827 3.1244<br> 3.2151 4.2624 5.0855 5.1805 5.3720 6.2135 6.2331 7.1360<br> 12.4254<br>....<br><br>K-points with zero weights<br><br> k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev):<br><br><b> -42.5037 -42.4122 -19.3809 -19.3714 -19.2420 </b>-19.2141 -19.1805 -19.1305<br> -3.4162 -3.3687 -2.3823 -2.3308 7.9738 8.0176 8.9348 8.9699<br> 10.2413 10.2707 11.3846 11.4094 11.5913 11.6235 12.5038 12.5195<br> 15.5560<br><br> k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev):<br><br> <b> -42.4692 -42.3774 -19.5967 -19.5241 -19.2954</b> -19.2666 -19.1922 -19.1602<br> -2.9201 -2.8660 -2.4351 -2.3823 7.9845 8.0040 8.8546 8.8783<br> 9.9004 9.9266 11.0131 11.0685 11.6606 11.6923 12.7962 12.8092<br> 15.2910<br></div></div></div></div></div></div><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">===================<br>
Ye Luo, Ph.D.<br>
Leadership Computing Facility<br>
Argonne National Laboratory</div></div></div>
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