Re: [QE-users] kpoints.x

ANAND JHA Mon, 07 Aug 2023 13:48:54 -0700

U dont need these k point for scf

Just use k point grid (4 4 4 0 0 0) and the scf will genrate the k points itself

On Mon, 7 Aug 2023 at 13:40, Dr. Pabitra Mandal <[email protected]> wrote:

Sir,
Please let me know
i. whether I can blindly use the following output of kpoints.x in the 'scf' calculation prior to 'epsilon.x' calculation and
ii. what do the last and last but one column mean in the following output of kpoints.x

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 1
---
        
    
On Sun, Aug 6, 2023 at 7:19 PM ANAND JHA <[email protected]> wrote:

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 for
kpoints.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] >> y

The 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 1

My 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
_______________________________________________
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

Re: [QE-users] kpoints.x

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