[QE-users] kpoints.x

Dr. Pabitra Mandal pabitram.sosci at wbnsou.ac.in
Sun Aug 6 06:59:01 CEST 2023


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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