[QE-users] kpoints.x

Vahid Askarpour vh261281 at dal.ca
Mon Aug 7 21:12:44 CEST 2023 

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<mailto: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<mailto: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<mailto: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<mailto: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<mailto: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<mailto: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<mailto: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
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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<http://www.max-centre.eu/>)
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_______________________________________________
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<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto: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<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto: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<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
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_______________________________________________
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<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto: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
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