Crystal units
On Sun, 6 Aug 2023 at 10:29, Dr. Pabitra Mandal <[email protected]> wrote:
________________________________Dear all,I am generating the kpoint mesh for 'epsilon.x' calculation using 'kpoints.x' and getting a list of k points. Here I am giving the interactive command lines forkpoints.x below:bravais lattice >> 2
filout [mesh_k] >>
mesh: n1 n2 n3 >> 4 4 4
mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 1 1 1
write all k? [f] >> yThe output I get is following:64
1 -0.1250000 0.1250000 0.1250000 2.00
2 -0.3750000 -0.1250000 0.3750000 6.00
3 -0.6250000 -0.3750000 0.6250000 6.00
4 -0.8750000 -0.6250000 0.8750000 6.00
5 0.1250000 0.3750000 0.3750000 0.00 2
6 -0.1250000 0.1250000 0.6250000 6.00
7 -0.3750000 -0.1250000 0.8750000 12.00
8 -0.6250000 -0.3750000 1.1250000 12.00
9 0.3750000 0.6250000 0.6250000 0.00 3
10 0.1250000 0.3750000 0.8750000 0.00 7
11 -0.1250000 0.1250000 1.1250000 6.00
12 -0.3750000 -0.1250000 1.3750000 0.00 8
13 0.6250000 0.8750000 0.8750000 0.00 4
14 0.3750000 0.6250000 1.1250000 0.00 8
15 0.1250000 0.3750000 1.3750000 0.00 8
16 -0.1250000 0.1250000 1.6250000 0.00 4
17 -0.3750000 0.3750000 -0.1250000 0.00 2
18 -0.6250000 0.1250000 0.1250000 0.00 6
19 -0.8750000 -0.1250000 0.3750000 0.00 7
20 -1.1250000 -0.3750000 0.6250000 0.00 8
21 -0.1250000 0.6250000 0.1250000 0.00 6
22 -0.3750000 0.3750000 0.3750000 2.00
23 -0.6250000 0.1250000 0.6250000 6.00
24 -0.8750000 -0.1250000 0.8750000 0.00 11
25 0.1250000 0.8750000 0.3750000 0.00 7
26 -0.1250000 0.6250000 0.6250000 0.00 23
27 -0.3750000 0.3750000 0.8750000 0.00 23
28 -0.6250000 0.1250000 1.1250000 0.00 7
29 0.3750000 1.1250000 0.6250000 0.00 8
30 0.1250000 0.8750000 0.8750000 0.00 11
31 -0.1250000 0.6250000 1.1250000 0.00 7
32 -0.3750000 0.3750000 1.3750000 0.00 3
33 -0.6250000 0.6250000 -0.3750000 0.00 3
34 -0.8750000 0.3750000 -0.1250000 0.00 7
35 -1.1250000 0.1250000 0.1250000 0.00 11
36 -1.3750000 -0.1250000 0.3750000 0.00 8
37 -0.3750000 0.8750000 -0.1250000 0.00 7
38 -0.6250000 0.6250000 0.1250000 0.00 23
39 -0.8750000 0.3750000 0.3750000 0.00 23
40 -1.1250000 0.1250000 0.6250000 0.00 7
41 -0.1250000 1.1250000 0.1250000 0.00 11
42 -0.3750000 0.8750000 0.3750000 0.00 23
43 -0.6250000 0.6250000 0.6250000 0.00 22
44 -0.8750000 0.3750000 0.8750000 0.00 6
45 0.1250000 1.3750000 0.3750000 0.00 8
46 -0.1250000 1.1250000 0.6250000 0.00 7
47 -0.3750000 0.8750000 0.8750000 0.00 6
48 -0.6250000 0.6250000 1.1250000 0.00 2
49 -0.8750000 0.8750000 -0.6250000 0.00 4
50 -1.1250000 0.6250000 -0.3750000 0.00 8
51 -1.3750000 0.3750000 -0.1250000 0.00 8
52 -1.6250000 0.1250000 0.1250000 0.00 4
53 -0.6250000 1.1250000 -0.3750000 0.00 8
54 -0.8750000 0.8750000 -0.1250000 0.00 11
55 -1.1250000 0.6250000 0.1250000 0.00 7
56 -1.3750000 0.3750000 0.3750000 0.00 3
57 -0.3750000 1.3750000 -0.1250000 0.00 8
58 -0.6250000 1.1250000 0.1250000 0.00 7
59 -0.8750000 0.8750000 0.3750000 0.00 6
60 -1.1250000 0.6250000 0.6250000 0.00 2
61 -0.1250000 1.6250000 0.1250000 0.00 4
62 -0.3750000 1.3750000 0.3750000 0.00 3
63 -0.6250000 1.1250000 0.6250000 0.00 2
64 -0.8750000 0.8750000 0.8750000 0.00 1My query is,1. what is the unit (crystal or crystal_b or....) of the obtained kpoints obtained above?2. What does the fifth column mean?2. Also, please give me a brief explanation for query(1), if possible.Regards,Dr. Pabitra Mandal_______________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
