<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 ( tetragonal BaNiSn3-type crystal structure, with space group I4mm (no. 107)) using QE 6.2.1: <br>
<br>
The calculations ph.x for q = 4 4 4 look follow:<br>
<br>
bravais-lattice index = 7<br>
celldm(1)= 7.90529 celldm(2)= 0.00000 celldm(3)= 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: <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>
-- <br>
with regards<br>
<br>
Arena Konta<br>
The Institute of Thermophysics in Novosibirsk Scientific Center<br>
<br>
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