[QE-users] kpoints.x
Dr. Pabitra Mandal
pabitram.sosci at wbnsou.ac.in
Tue Aug 8 16:18:52 CEST 2023
Many many thanks to Vahid Askarpour, ANAND JHA, Paolo Giannozzi..
Your reply helps me alot.
Regards..
On Tue, Aug 8, 2023 at 12:43 AM Vahid Askarpour <vh261281 at dal.ca> wrote:
> You should remove the first, 5th and 6th columns. Then add a new column
> for weights, which is 2/64. The factor 2 accounts for spin.
>
> The unit will be tpiba.
>
> I would strongly suggest that you discover these for yourself and not take
> what you are told for granted. This is how:
>
> Run a scf calculation for a 4 4 4 1 1 1 K-grid and specify nosym=.true. in
> that file. At the beginning of the output, you will get a list of the 64
> k-points in both crystal and cartesian. The weights are also included. See
> if this output agrees with what you know so far.
>
> Cheers,
> Vahid
>
> Vahid Askarpour
> Department of Physics
> Dalhousie University,
> Halifax, NS
> CANADA
>
> On Aug 7, 2023, at 3:54 PM, Dr. Pabitra Mandal <
> pabitram.sosci at wbnsou.ac.in> wrote:
>
> CAUTION: The Sender of this email is not from within Dalhousie.
> 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
>
> _______________________________________________
> 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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