[QE-users] kpoints.x
Omar Ashour
ashour at berkeley.edu
Mon Aug 7 10:32:58 CEST 2023
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> 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> 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
>
> _______________________________________________
> 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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