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 Changing ulimit is obsolete (unless you are using an obsolete version of Wien2k).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 <kenne...@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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