[QE-users] kpoints.x
Dr. Pabitra Mandal
pabitram.sosci at wbnsou.ac.in
Mon Aug 7 15:37:25 CEST 2023
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> 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> 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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