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@mrcd103.cluster] HYDU_sock_write (utils/sock/sock.c:286): write error (Broken pipe) [proxy:0:0@mrcd103.cluster] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:958): unable to write to downstream stdin [proxy:0:0@mrcd103.cluster] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status [proxy:0:0@mrcd103.cluster] main (pm/pmiserv/pmip.c:206): demux engine error waiting for event [mpiexec@mrcd103.cluster] control_cb (pm/pmiserv/pmiserv_cb.c:200): assert (!closed) failed [mpiexec@mrcd103.cluster] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status [mpiexec@mrcd103.cluster] HYD_pmci_wait_for_completion (pm/pmiserv/pmiserv_pmci.c:198): error waiting for event [mpiexec@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