The SPHInX repository

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

07:26 PM SPHInX Bug #1: sphinx and VASP disagree

The initial test on the spin-polarized system looks good. I'll know for sure once we do a more complete test soon. Noam Bernstein

04:43 PM SPHInX Bug #1: sphinx and VASP disagree

OK, I just ran a simple energy difference (just changing the cell volume), but now set LASPH = true, and I it looks g... Noam Bernstein

03:38 PM SPHInX Bug #1: sphinx and VASP disagree

Thanks. We definitely found differences in relative energies - we were doing finite differences, and getting very dif... Noam Bernstein

03/10/2025

10:05 PM SPHInX Bug #1 (Closed): sphinx and VASP disagree

Long after I was sure that sphinx and VASP agree, I'm running into a disagreement. The system is nearly trivial, non-... Noam Bernstein