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<p>Dear Rijan Karkee,</p>
<p>The error shown in "pw2wan.log" (step 3) looks like an MPI issue,
either due to how the application is compiled, or how MPI
parameters are set when launching it. Since you mention being able
to run Wannier90 separately for MoS2, I presume you also ran
pw2wannier90.x successfully? If so, maybe there is a difference in
the mpiexec / mpirun parameters?</p>
<p>As for the Wannier90 error (step 4), which variant of the Bi
example did you try running? Because the interface between QE and
Wannier90 has changed over the years, there are different versions
of this example. Based on the QE and Wannier90 versions you
specified, I believe this would be the correct one: <a
moz-do-not-send="true"
href="https://github.com/Z2PackDev/Z2Pack/tree/dev/current/examples/fp/espresso/6/Bi">https://github.com/Z2PackDev/Z2Pack/tree/dev/current/examples/fp/espresso/6/Bi</a></p>
<p>As for other material, aside from the tutorial on the Z2Pack
website, the book chapter and exercises <a moz-do-not-send="true"
href="https://z2pack.greschd.ch/en/latest/other_material.html">here</a>
are aimed at an introductory level. These don't go into technical
details of setting up DFT codes + Wannier90 though - for that, the
materials of the respective code and / or Wannier90 would be
better suited.<br>
</p>
<p>Hope this helps,</p>
<p>Dominik<br>
</p>
<div class="moz-cite-prefix">On 27.07.21 20:01, Rijan Karkee wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMaUnvsG=TvsQpNWaquT2wKO9qiEsXzjCc2BnWSQH=YPAR4tcQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Hello Developer,
<div><br>
</div>
<div>I have quantum espresso v 6.1 and wannier90 v3.1.0 in my
system. I am new to this and I could not run the examples file
for Bi although I copied everything. I need to compute later
in my system of MoS2 and I have no clue in setting the
system. </div>
<div>I went through the website and tried my best to learn. I
would say I am a beginner in Python, I can see some basics
things going there. </div>
<div>When I copied the github example and tried running it in my
system, I got the following.</div>
<div>1) Folders were created namely "build', "plots",
"results:, and "scf"</div>
<div>2) The scf calculation ran successfully</div>
<div>3) inside build folder, there were two log file, pw.log
seems fine. But pw2wan.log has following error:</div>
<div><br>
</div>
<div>[<a class="moz-txt-link-abbreviated" href="mailto:proxy:0:0@mrcd103.cluster">proxy:0:0@mrcd103.cluster</a>] HYDU_sock_write
(utils/sock/sock.c:286): write error (Broken pipe)<br>
[<a class="moz-txt-link-abbreviated" href="mailto:proxy:0:0@mrcd103.cluster">proxy:0:0@mrcd103.cluster</a>] HYD_pmcd_pmip_control_cmd_cb
(pm/pmiserv/pmip_cb.c:958): unable to write to downstream
stdin<br>
[<a class="moz-txt-link-abbreviated" href="mailto:proxy:0:0@mrcd103.cluster">proxy:0:0@mrcd103.cluster</a>] HYDT_dmxu_poll_wait_for_event
(tools/demux/demux_poll.c:76): callback returned error status<br>
[<a class="moz-txt-link-abbreviated" href="mailto:proxy:0:0@mrcd103.cluster">proxy:0:0@mrcd103.cluster</a>] main (pm/pmiserv/pmip.c:206):
demux engine error waiting for event<br>
[<a class="moz-txt-link-abbreviated" href="mailto:mpiexec@mrcd103.cluster">mpiexec@mrcd103.cluster</a>] control_cb
(pm/pmiserv/pmiserv_cb.c:200): assert (!closed) failed <br>
[<a class="moz-txt-link-abbreviated" href="mailto:mpiexec@mrcd103.cluster">mpiexec@mrcd103.cluster</a>] HYDT_dmxu_poll_wait_for_event
(tools/demux/demux_poll.c:76): callback returned error status<br>
[<a class="moz-txt-link-abbreviated" href="mailto:mpiexec@mrcd103.cluster">mpiexec@mrcd103.cluster</a>] HYD_pmci_wait_for_completion
(pm/pmiserv/pmiserv_pmci.c:198): error waiting for event<br>
[<a class="moz-txt-link-abbreviated" href="mailto:mpiexec@mrcd103.cluster">mpiexec@mrcd103.cluster</a>] main (ui/mpich/mpiexec.c:344):
process manager error waiting for completion<br>
</div>
<div><br>
</div>
<div>4) There is a file called bi.werr that has this information
:</div>
<div> Wannier90: Execution started on 27Jul2021 at 09:57:16<br>
Exiting.......<br>
Input parameter nnkpts_block is allowed only if
postproc_setup = .true.<br>
</div>
<div><br>
</div>
<div>I am also new to Wannier90, but then I managed to run a
separate calculation for Wannier90 on MoS2. It was working
properly. But the example for bi.win looks totally different
for what I have. Where can I find what to include and what not
to include in input.win file? Can anyone please help me
resolve my issues? Is there any simpler step by step tutorial
for beginners like me?</div>
<div><br>
</div>
<div>Thank you</div>
<div><br>
</div>
<div>Best</div>
<div>Rijan Karkee</div>
</div>
</blockquote>
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