Hi all, When I used hybrid functional, there were some results I couldn't understand. When I added 8 extra k-points with weight 0, the total energy doesn't change. This is good. 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?
I'm using 6.2.1 and the input/output files are attached. Best, Ye K-points with non zero weights k = 0.0625 0.0625 0.0970 ( 36979 PWs) bands (ev): * -53.0839 -52.9906 -28.0827 -28.0368 -27.9204* -27.8593 -27.8356 -27.7968 -12.1235 -10.9444 -10.2473 -10.1599 1.3972 1.8189 2.3804 3.1172 3.1651 4.5989 4.6761 5.0642 6.2827 6.6244 6.7135 7.1938 12.2533 k = 0.0625 0.0625 0.2911 ( 36988 PWs) bands (ev): *-53.1117 -53.0153 -28.0928 -28.0546 -28.0480* -27.9769 -27.9020 -27.8822 -11.7609 -10.6965 -10.3172 -10.2280 1.8505 2.1602 2.7827 3.1244 3.2151 4.2624 5.0855 5.1805 5.3720 6.2135 6.2331 7.1360 12.4254 .... K-points with zero weights k =-0.2500 0.5000-0.1941 ( 37004 PWs) bands (ev): * -42.5037 -42.4122 -19.3809 -19.3714 -19.2420 *-19.2141 -19.1805 -19.1305 -3.4162 -3.3687 -2.3823 -2.3308 7.9738 8.0176 8.9348 8.9699 10.2413 10.2707 11.3846 11.4094 11.5913 11.6235 12.5038 12.5195 15.5560 k =-0.2500 0.5000 0.5823 ( 36986 PWs) bands (ev): * -42.4692 -42.3774 -19.5967 -19.5241 -19.2954* -19.2666 -19.1922 -19.1602 -2.9201 -2.8660 -2.4351 -2.3823 7.9845 8.0040 8.8546 8.8783 9.9004 9.9266 11.0131 11.0685 11.6606 11.6923 12.7962 12.8092 15.2910 =================== Ye Luo, Ph.D. Leadership Computing Facility Argonne National Laboratory
TiO2-rutile.tgz
Description: application/compressed-tar
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