[Wien] Segmentation Fault after CORE END

[Laurence Marks]

1) What version of Wien2k are you using?
2) What does "cat *.error" show?

This almost certainly has nothing to do with -ec, k-points. Changing ulimit
is obsolete (unless you are using an obsolete version of Wien2k). This
might be an error in mixer, but is more likely to be a setup error.
However, without more information it is not possible to say (yet).

On Thu, Oct 4, 2018 at 4:32 PM Eric Kenney <kenneyef at bc.edu> wrote:

> I'm having an issue with segmentation faults during LAPW cycles.  I keep
> getting segmentation faults after running a standard run_lapw command:
>
> run_lapw -ec 0.001
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line
> Source
> mixer              00000000004827DD  Unknown               Unknown  Unknown
> libpthread-2.12.s  00000032F8C0F7E0  Unknown               Unknown  Unknown
> mixer              0000000000415054  MAIN__                    999  mixer.F
> mixer              000000000040475E  Unknown               Unknown  Unknown
> libc-2.12.so
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__libc-2D2.12.so&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=_GDrA5gqSzwOUAk1SVsST692GzqxkO1n72mdGQGj3Yg&s=5C-9xGUj4eezgpBLcDSWyPjOahdmBgTkuZNTguIq8YQ&e=>
> 00000032F841ED1D  __libc_start_main     Unknown  Unknown
> mixer              0000000000404669  Unknown               Unknown  Unknown
>
> >   stop error
>
>
> Naturally, I've been going through the mailing list and trying to deduce
> what the issue here is.  The error occurs for a large range of RKmax values
> (5-8) and a large range of K mesh values (1000-10000).  It occurs for -ec
> 0.001 to -ec 0.0000001, giving a large range on convergences.  I've tried
> ulimit, but my cluster does not appear to have that command installed, nor
> do I think it is the issue.
>
> Interestingly, I haven't had this issue in the past with other lattices.
> This lattice is NaMnO2 in the B2/m setting; imported straight from a .cif
> file from Springer Materials.  I've done x nn, x sgroup and, x symmetry all
> manually, and there seems to be no obvious issues here.  For reference, the
> lattice parameters are as follows:
>
> a=10.720416 b=11.929841  c=5.397058 90.000000 90.000000  122.340000
> NA X=0.50000000 Y=0.50000000 Z=0.50000000
> Mn X=0.00000000 Y=0.00000000 Z=0.00000000
> O X=0.50170000 Y=0.22940000 Z=0.00000000
> 4 atoms per unit cell.
>
> Thank you, and have a nice day!
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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