Running Z2 pack with Quantum espresso

Dominik Gresch greschd at gmx.ch
Tue Aug 3 16:39:43 CEST 2021


Dear Rijan Karkee,

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?

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:
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>

As for other material, aside from the tutorial on the Z2Pack website,
the book chapter and exercises here
<https://z2pack.greschd.ch/en/latest/other_material.html> 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.

Hope this helps,

Dominik

On 27.07.21 20:01, Rijan Karkee wrote:
> Hello Developer,
>
> 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.
> 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.
> When I copied the github example and tried running it in my system, I
> got the following.
> 1) Folders were created namely "build', "plots", "results:,  and "scf"
> 2) The scf calculation ran successfully
> 3) inside build folder, there were two log file, pw.log seems fine.
> But pw2wan.log has following error:
>
> [proxy:0:0 at mrcd103.cluster] HYDU_sock_write (utils/sock/sock.c:286):
> write error (Broken pipe)
> [proxy:0:0 at mrcd103.cluster] HYD_pmcd_pmip_control_cmd_cb
> (pm/pmiserv/pmip_cb.c:958): unable to write to downstream stdin
> [proxy:0:0 at mrcd103.cluster] HYDT_dmxu_poll_wait_for_event
> (tools/demux/demux_poll.c:76): callback returned error status
> [proxy:0:0 at mrcd103.cluster] main (pm/pmiserv/pmip.c:206): demux engine
> error waiting for event
> [mpiexec at mrcd103.cluster] control_cb (pm/pmiserv/pmiserv_cb.c:200):
> assert (!closed) failed
> [mpiexec at mrcd103.cluster] HYDT_dmxu_poll_wait_for_event
> (tools/demux/demux_poll.c:76): callback returned error status
> [mpiexec at mrcd103.cluster] HYD_pmci_wait_for_completion
> (pm/pmiserv/pmiserv_pmci.c:198): error waiting for event
> [mpiexec at mrcd103.cluster] main (ui/mpich/mpiexec.c:344): process
> manager error waiting for completion
>
> 4) There is a file called bi.werr that has this information :
>  Wannier90: Execution started on 27Jul2021 at 09:57:16
>  Exiting.......
>  Input parameter nnkpts_block is allowed only if postproc_setup = .true.
>
> 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?
>
> Thank you
>
> Best
> Rijan Karkee
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