Dear pwscf users, I am running the wannier_ham.x, to construct a wannier hamiltonian for NiO. The scf and nscf runs finished quickly, but the wannier_ham.x took much longer time than I expected.
Currently I am running it on Cray XC30 (nersc, edison) with 96 processors, and 4 hrs didn't finish the job. Of course I am submitting new jobs with longer time limits now, but meanwhile I am not sure if I did something wrong, or it's just indeed a very consuming calculation. I attached all input/output files for the scf, nscf and wannier_ham.x runs. The inputs are basically copied from "examples/WannierHam_example/run_example", with small changes. Is there anything that I should improve? If the inputs are ok, then how large should I expect the job to be (how many cpus and hrs) ? And, just curious, why it's consuming? we already have the needed information for all k-points, saved in that .save folder, it should be quick, am I right? Thanks for any help. Long Zhang Dept of Physics, U of Florida -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140524/bd2684d6/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: in.scf.nio Type: application/octet-stream Size: 692 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140524/bd2684d6/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: in.nscf.nio Type: application/octet-stream Size: 759 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140524/bd2684d6/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: in.wannier_ham Type: application/octet-stream Size: 329 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140524/bd2684d6/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: out.scf.nio Type: application/octet-stream Size: 13410 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140524/bd2684d6/attachment-0003.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: out.nscf.nio Type: application/octet-stream Size: 7788 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140524/bd2684d6/attachment-0004.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: out.wannier_ham Type: application/octet-stream Size: 824 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140524/bd2684d6/attachment-0005.obj
