[QE-users] kpoints.x
Dr. Pabitra Mandal
pabitram.sosci at wbnsou.ac.in
Mon Aug 7 15:08:26 CEST 2023
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> 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> 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
>
> _______________________________________________
> 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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