The SPHInX repository

07/29/2025

03:38 PM SPHInX Bug #4: strange convergence issue

I don't see any differences in the last 100 or so lines (although there are differences near machine precision level ... Noam Bernstein

07/28/2025

05:03 PM SPHInX Bug #4: strange convergence issue

I was able to reproduce this behavior in a run with SX_LOG_STDOUT=ALL. How do we go about confirming your hypothesis... Noam Bernstein

07/25/2025

02:48 PM SPHInX Bug #4: strange convergence issue

Thank you for taking a look. It does look like the behavior is not reproducible, suggesting that your idea about the... Noam Bernstein

07/15/2025

07:57 PM SPHInX Bug #4 (New): strange convergence issue

I'm running some fairly simple spin constrained calculations, slightly deformed FCC Fe supercell, 32 atoms, with mome... Noam Bernstein

03/18/2025

06:13 PM SPHInX Bug #3 (New): netcdf.h and netcdf_par.h included in wrong order

When I try to compile sphinx 3.1 as is, it fails with errors like... Noam Bernstein

04:26 PM SPHInX Feature #2: slow writing of waves.sxb

OK - moving the noRho and noWaves outside all of the sections indeed works, even with the current 3.0.9 version. Tha... Noam Bernstein

03/17/2025

07:23 PM SPHInX Feature #2: slow writing of waves.sxb

Oddly, I do see "storage omitted" in the stdout file... Noam Bernstein

07:20 PM SPHInX Feature #2: slow writing of waves.sxb

3.0.9. I'd be happy to update if this is something likely to be fixed in a newer version.
This is my main section... Noam Bernstein

03/12/2025

06:26 PM SPHInX Feature #2 (New): slow writing of waves.sxb

For some reason my sphinx takes a _very_ long time to write waves.sxb, even in systems that aren't _that_ large (prim... Noam Bernstein

03/11/2025

09:27 PM SPHInX Bug #1: sphinx and VASP disagree

Looks like with LASPH we get good agreement both on energies and moments (not exact, but I think entirely good enough... Noam Bernstein