[QE-users] Problem with generating q-points for lambda

[Hari Paudyal]

Hi,

I have answer for your 2nd question,

If you generate k-points for the 4 4 4 mesh using your pw.x <scf.in, you
can see the weight printed. From the weight, you can find the the number of
k-points.

Best,
Hari

On Tue, Feb 19, 2019 at 11:52 AM Arena Konta <qe6user at gmail.com> wrote:

> Hello,
>
> I try to do el-ph calculations for noncentrosymmetric compounds (
> tetragonal BaNiSn3-type crystal structure, with space group I4mm (no. 107))
> using QE 6.2.1:
>
> The calculations ph.x for q = 4 4 4 look follow:
>
> bravais-lattice index     =            7
> celldm(1)=    7.90529  celldm(2)=    0.00000  celldm(3)=    2.36005
>
>  Dynamical matrices for ( 4, 4, 4)  uniform grid of q-points
>  (  13 q-points):
>        N         xq(1)         xq(2)         xq(3)
>        1   0.000000000   0.000000000   0.000000000
>        2  -0.250000000   0.000000000   0.105929929
>        3   0.500000000   0.000000000  -0.211859857
>        4  -0.250000000   0.250000000   0.211859857
>        5   0.500000000   0.250000000  -0.105929929
>        6   0.250000000   0.250000000   0.000000000
>        7   0.500000000  -0.500000000  -0.423719715
>        8   0.000000000   0.000000000   0.211859857
>        9   0.750000000   0.000000000  -0.105929929
>       10   0.500000000   0.000000000   0.000000000
>       11   0.750000000  -0.750000000  -0.423719715
>       12   0.500000000  -0.500000000  -0.211859857
>       13   0.000000000   0.000000000  -0.423719715
>
>
> The DOS and q-freq are OK. Then I need to generate q-points for lambda.in.
> Using kpoints.x program I get:
>
>      bravais lattice  >> 7
>      filout [mesh_k]  >> Mesh
>      enter celldm(3)  >> 2.36005
>      mesh: n1 n2 n3   >> 4 4 4
>      mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0
>      write all k? [f] >>
>
>      # of k-points   ==    13  of    64
>     13
>     1   0.0000000  0.0000000  0.0000000   1.00
>     2   0.2500000 -0.2500000  0.0000000   4.00
>     3   0.5000000 -0.5000000  0.0000000   2.00
>     4   0.0000000  0.2500000  0.1059300   8.00
>     5   0.5000000 -0.2500000  0.1059300  16.00
>     6   0.0000000  0.5000000  0.2118599   4.00
>     7   0.2500000  0.2500000  0.2118599   8.00
>     8   0.0000000  0.0000000  0.2118599   2.00
>     9   0.5000000 -0.5000000  0.2118599   2.00
>    10   0.0000000  0.2500000  0.3177899   8.00
>    11   0.0000000  0.5000000  0.4237198   4.00
>    12   0.2500000  0.2500000  0.4237198   4.00
>    13   0.0000000  0.0000000  0.4237198   1.00
>
> Question:
> (1) why the q-points are not the same (at least in the same order?
> (2) how to guess weight of q-points from the output ph.x ?
>
>  Thank you for any help
>
>
> --
> with regards
>
> Arena Konta
> The Institute of Thermophysics in Novosibirsk Scientific Center
>
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