[QE-users] kpoints.x
Paolo Giannozzi
paolo.giannozzi at uniud.it
Tue Aug 8 16:09:32 CEST 2023
The "info" file is written by kpoints.x
> 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
this is not a problem: components of k-points (that are in 2pi/a units,
a=lattice parameter, as correctly stated by Vahid Askarpour) can be
larger than one.
Paolo
> , 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
> _______________________________________________
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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 <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
> <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
> <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
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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