[Pw_forum] lambda.in file in hexagonal phase

[Myungchul Jung]

Dear users,



Using 5.1.0 version, I calculate el-ph coupling(EPC) of a
hexagonal system.(ibrav=4)

I have a problem about lambda.in file.



To get the weight of each q-point, I use "kpoint.x"

  bravais lattice >> 4

  mesh n1 n2 n3 >> 2 2 2

  mesh k1 k2 k3 >> 0 0 0 (no shift)

  write all k? >> y



  # of k-points ==  8 of 8

    8
    1   0.0000000  0.0000000  0.0000000   1.00
    2   0.5000000  0.2886751  0.0000000   3.00
    3   0.0000000  0.5773503  0.0000000   0.00   2
    4   0.5000000  0.8660254  0.0000000   0.00   2
    5   0.0000000  0.0000000  0.3660084   1.00
    6   0.5000000  0.2886751  0.3660084   3.00
    7   0.0000000  0.5773503  0.3660084   0.00   6
    8   0.5000000  0.8660254  0.3660084   0.00   6



However,

Dynamical matrices are created 6q-points.

   6
   0.000000000   0.000000000   0.000000000
   0.000000000   0.000000000  -0.366008364
   0.000000000  -0.577350269   0.000000000
   0.000000000  -0.577350269  -0.366008364
  -0.500000000  -0.866025404   0.000000000
  -0.500000000  -0.866025404  -0.366008364





I have a question.



1.Which value of weight should I use in lambda.in file?

  (I am confused about the last four weight)

   0.000000000   0.000000000   0.000000000  1.00
   0.000000000   0.000000000  -0.366008364  1.00
   0.000000000  -0.577350269   0.000000000  0.00 or 3.00 ?
   0.000000000  -0.577350269  -0.366008364  0.00 or 3.00 ?
  -0.500000000  -0.866025404   0.000000000  0.00 or 3.00 ?
  -0.500000000  -0.866025404  -0.366008364  0.00 or 3.00 ?





Best wishes



Myung-Chul
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