<div dir="ltr">Hi,<div><br></div><div>I have answer for your 2nd question,</div><div><br></div><div>If you generate k-points for the 4 4 4 mesh using your pw.x <<a href="http://scf.in">scf.in</a>, you can see the weight printed. From the weight, you can find the the number of k-points.</div><div><br></div><div>Best,</div><div>Hari</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 19, 2019 at 11:52 AM Arena Konta <<a href="mailto:qe6user@gmail.com">qe6user@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<br>
<br>
I try to do el-ph calculations for noncentrosymmetric compounds (Â tetragonal BaNiSn3-type crystal structure, with space group I4mm (no. 107)) using QE 6.2.1:Â <br>
 <br>
The calculations ph.x for q = 4 4 4 look follow:<br>
 <br>
bravais-lattice index    =           7<br>
celldm(1)=Â Â Â 7.90529Â celldm(2)=Â Â Â 0.00000Â celldm(3)=Â Â Â 2.36005<br>
 <br>
 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points<br>
 ( 13 q-points):<br>
      N        xq(1)        xq(2)        xq(3)<br>
      1  0.000000000  0.000000000  0.000000000<br>
      2 -0.250000000  0.000000000  0.105929929<br>
      3  0.500000000  0.000000000 -0.211859857<br>
      4 -0.250000000  0.250000000  0.211859857<br>
      5  0.500000000  0.250000000 -0.105929929<br>
      6  0.250000000  0.250000000  0.000000000<br>
      7  0.500000000 -0.500000000 -0.423719715<br>
      8  0.000000000  0.000000000  0.211859857<br>
      9  0.750000000  0.000000000 -0.105929929<br>
     10  0.500000000  0.000000000  0.000000000<br>
     11  0.750000000 -0.750000000 -0.423719715<br>
     12  0.500000000 -0.500000000 -0.211859857<br>
     13  0.000000000  0.000000000 -0.423719715<br>
 <br>
 <br>
The DOS and q-freq are OK. Then I need to generate q-points for <a href="http://lambda.in" rel="noreferrer" target="_blank">lambda.in</a>. Using kpoints.x program I get:<br>
     <br>
    bravais lattice >> 7<br>
    filout [mesh_k] >> Mesh<br>
    enter celldm(3) >> 2.36005<br>
    mesh: n1 n2 n3  >> 4 4 4<br>
    mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0<br>
    write all k? [f] >><br>
 <br>
    # of k-points  ==   13 of   64<br>
   13<br>
   1  0.0000000 0.0000000 0.0000000  1.00<br>
   2  0.2500000 -0.2500000 0.0000000  4.00<br>
   3  0.5000000 -0.5000000 0.0000000  2.00<br>
   4  0.0000000 0.2500000 0.1059300  8.00<br>
   5  0.5000000 -0.2500000 0.1059300 16.00<br>
   6  0.0000000 0.5000000 0.2118599  4.00<br>
   7  0.2500000 0.2500000 0.2118599  8.00<br>
   8  0.0000000 0.0000000 0.2118599  2.00<br>
   9  0.5000000 -0.5000000 0.2118599  2.00<br>
  10  0.0000000 0.2500000 0.3177899  8.00<br>
  11  0.0000000 0.5000000 0.4237198  4.00<br>
  12  0.2500000 0.2500000 0.4237198  4.00<br>
  13  0.0000000 0.0000000 0.4237198  1.00<br>
 <br>
Question:Â <br>
(1) why the q-points are not the same (at least in the same order?<br>
(2) how to guess weight of q-points from the output ph.x ?<br>
     <br>
 Thank you for any help<br>
<br>
<br>
--Â <br>
with regards<br>
 <br>
Arena Konta<br>
The Institute of Thermophysics in Novosibirsk Scientific Center<br>
<br>
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