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HSE06 band structure -- occupied and unoccupied bands problem

Posted: Tue Sep 27, 2011 8:29 pm
by dvdcprague
Hi Everyone,
I did a band structure calculation using HSE06, the system is a orthorhombic polymer crystal. At k-point (0.0,0.5,0.0) and (0.0,0.0,0.0), the highest occupied band is at band number 34 and the lowest unoccupied band is at band number 35, but for the other k-points, the highest occupied band and the lowest unoccupied band are at band number 36 and 37,respectively.
k-point 17 : 0.0000 0.5000 0.0000
.........
33 -4.5848 2.00000
34 -4.5543 2.00000
35 -2.4563 0.00000
36 -2.4323 0.00000
37 -2.1657 0.00000
..........
k-point 18 : 0.0000 0.0000 0.0000
.............
33 -4.6320 2.00000
34 -4.5209 2.00000
35 -2.5403 0.00000
36 -2.4575 0.00000
37 -2.1656 0.00000
............
k-point 19 : 0.0000 0.0000 0.5000
..............
33 -4.2578 2.00000
34 -4.2510 2.00000
35 -4.1068 2.00000
36 -4.0843 2.00000
37 1.8118 0.00000
.............

Then I increased the number of k-points and did the band structure calculation again. The results are as follow:
k-point 33 : 0.0000 0.5000 0.0000
..........
33 -4.5828 2.00000
34 -4.5561 2.00000
35 -2.4833 0.04174
36 -2.4598 0.00691
37 -2.1523 0.00000
...........
k-point 34 : 0.0000 0.0000 0.0000
..............
33 -4.6340 2.00000
34 -4.5210 2.00000
35 -2.5680 1.28198
36 -2.4859 0.04986
37 -2.1518 0.00000
..............
k-point 35 : 0.0000 0.0000 0.5000
.............
33 -4.2537 2.00000
34 -4.2462 2.00000
35 -4.1042 2.00000
36 -4.0829 2.00000
37 1.8281 0.00000
............

Can someone please tell me what is going on here, and how to fix this problem? Thank you very much!

HSE06 band structure -- occupied and unoccupied bands problem

Posted: Tue Sep 27, 2011 9:51 pm
by hatdau
Please give us more information:
1. How many electrons in the system.
2. Is it insulating or metallic.
Best,

HSE06 band structure -- occupied and unoccupied bands problem

Posted: Tue Sep 27, 2011 11:09 pm
by dvdcprague
The system is a polymer with Ge on the backbone,it has 72 valence electrons and PBE predicts that it is a conducting polymer with band gap close to 0.