[QE-users] kpoints.x
Dr. Pabitra Mandal
pabitram.sosci at wbnsou.ac.in
Mon Aug 7 10:10:13 CEST 2023
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 <anandkj21 at iitk.ac.in> wrote:
>
> Crystal units
> On Sun, 6 Aug 2023 at 10:29, Dr. Pabitra Mandal <
> pabitram.sosci at wbnsou.ac.in> 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 users at lists.quantum-espresso.org
>> 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 users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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