[QE-users] kpoints.x
Vahid Askarpour
vh261281 at dal.ca
Mon Aug 7 15:51:13 CEST 2023
I believe the kpoints.x output coordinates are cartesian not crystal. The 5th column shows the multiplicity of that k-point which is in the wedge. It tells you how many points in the full BZ are equivalent to this wedge point. So
1 -0.1250000 0.1250000 0.1250000 2.00
Means that this point in the wedge has another equivalent point in the BZ and that is
64 -0.8750000 0.8750000 0.8750000 0.00 1
The 1 in the last column means that point 64 is equivalent to point 1. Here the 5th column is zero suggesting that this point is not in the wedge.
Cheers,
Vahid
Vahid Askarpour
Department of Physics
Dalhousie University,
Halifax, NS
CANADA
On Aug 7, 2023, at 10:37 AM, Dr. Pabitra Mandal <pabitram.sosci at wbnsou.ac.in> wrote:
CAUTION: The Sender of this email is not from within Dalhousie.
Also, I guess there is a problem in the generated output file from kpoints.x. Because, there are entries whose absolute values are more than one, viz.,
-1.1250000, -1.375000.
I can not bi;eave the values generated by kpoints.x.
plz help.
Also, the output file I got from kpoints.x, there are two more columns except for coordinate points. What is the meaning of them?
Can I copy paste the whole file for in 'scf' calculation or need to do some modification?
plz help. got stuck without the answers..
On Mon, Aug 7, 2023 at 6:38 PM Dr. Pabitra Mandal <pabitram.sosci at wbnsou.ac.in<mailto:pabitram.sosci at wbnsou.ac.in>> wrote:
It would be helpful if you tell me where to find the info file for kpoint.x.
On Mon, Aug 7, 2023 at 2:04 PM Omar Ashour <ashour at berkeley.edu<mailto:ashour at berkeley.edu>> wrote:
Dr. Mandal,
I do not think you should be using anything blindly in your calculations. The `info` file produced by `kpoints.x` should answer your query.
Omar A. Ashour
UC Berkeley Physics
On Mon, Aug 7, 2023 at 1:10 AM Dr. Pabitra Mandal <pabitram.sosci at wbnsou.ac.in<mailto:pabitram.sosci at wbnsou.ac.in>> 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 <anandkj21 at iitk.ac.in<mailto: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<mailto: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
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>)
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_______________________________________________
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<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto: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<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto: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<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto: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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