Hello everyone. I am new to quantum espresso and trying to do band structure calculations. I have done the same band structure calculation using VASP. In VASP we can set the KPATH Γ—X—P—N—Γ—M—S|S0—Γ|X—R|G—M as follows
K-Path Generated by VASPKIT.
20
Line-Mode
Reciprocal
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.0000000000 0.0000000000 0.5000000000 X
0.0000000000 0.0000000000 0.5000000000 X
0.2500000000 0.2500000000 0.2500000000 P
0.2500000000 0.2500000000 0.2500000000 P
0.0000000000 0.5000000000 0.0000000000 N
0.0000000000 0.5000000000 0.0000000000 N
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.5000000000 0.5000000000 -0.5000000000 M
0.5000000000 0.5000000000 -0.5000000000 M
0.3248084690 0.6751915310 -0.3248084690 S
-0.3248084690 0.3248084690 0.3248084690 S_0
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.0000000000 0.0000000000 0.5000000000 X
-0.1496169380 0.1496169380 0.5000000000 R
0.5000000000 0.5000000000 -0.1496169380 G
0.5000000000 0.5000000000 -0.5000000000 M
But I am not being able to do the same in quantum espresso. When I try to set the KPATH in QE as follows, the result shows a continuous path as opposed to the breaks in S|S0, Γ|X, and R|G.
K_POINTS { crystal_b }
13
0.0000000000 0.0000000000 0.0000000000 10 !GAMMA
0.0000000000 0.0000000000 0.5000000000 10 !X
0.2500000000 0.2500000000 0.2500000000 10 !P
0.0000000000 0.5000000000 0.0000000000 10 !N
0.0000000000 0.0000000000 0.0000000000 10 !GAMMA
0.5000000000 0.5000000000 -0.5000000000 10 !M
0.3245757930 0.6754242070 -0.3245757930 10 !S
-0.3245757930 0.3245757930 0.3245757930 10 ! S_0
0.0000000000 0.0000000000 0.0000000000 10 !GAMMA
0.0000000000 0.0000000000 0.5000000000 10 !X
-0.1491515861 0.1491515861 0.5000000000 10 !R
0.5000000000 0.5000000000 -0.1491515861 10 !G
0.5000000000 0.5000000000 -0.5000000000 10 !M
I think I am doing something wrong when setting up the K_POINTS { crystal_b }. Any help or suggestion is highly appreciated. Thank You.
Dear Bhargab Kakati ,
As specified in the manual, QE splits the line between any two points in the path by the integer you put in the line as fourth entry, in your case 10. You should put a 1 where you want your path to split as happens between S and SO.
I hope this helps,
Roberto
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