[QE-users] kpoints.x
Dr. Pabitra Mandal
pabitram.sosci at wbnsou.ac.in
Mon Aug 7 20:54:52 CEST 2023
Thanks to Vahid Askarpour and Anand Jha. Your reply provides me with a
better understanding.
I have two more queries:
1. Now, to use the kpoint mesh in the scf calculation, can I remove the 5th
and 6th column and add a new column with value 1/64 (as there are 64
kpoints, equal wedge of 1/64 to each kpoint for normalization to unity)?
2. Will the unit be 'tpiba', i.e., cartesian coordinates? Otherwise the
value being more than unity of some of the components of a few kpoints can
not be explained (If I am not wrong).
Regards...
On Mon, Aug 7, 2023 at 7:21 PM Vahid Askarpour <vh261281 at dal.ca> wrote:
> 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> 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
>>
>> _______________________________________________
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230808/0264ae13/attachment.html>
More information about the users
mailing list