[Octopus-devel] [Octopus-notify] svn commit: r6242 - trunk/testsuite/functionals by xavier
Miguel.Marques at tddft.org
Fri Dec 18 17:16:40 WET 2009
> There are some things to check: 8 functionals (including gga_c_lyp)
> fail with segmentation fault and several (including gga_xc_lb) give
> zero energy.
That gga_xc_lb returns zero is normal, as it is a functionals for the
potential, not the energy. Actually, octopus should stop with an error
in this case (libxc does return that information). Of course, the other
functionals should not return zero and much less a segfault... I will
not be able to look into this as I am leaving tomorrow for holidays.
maybe in Benasque...
> Octopus-notify mailing list
> Octopus-notify at tddft.org
More information about the Octopus-devel