ABINIT Discussion Forums

Hi,

I have made PAW datasets using libxc, and also with atompaw's built-in GGA. In the libxc case, abinit calculations run fine with nspinor 1 and nsppol 1 or 2, while they crash in
the nspinor 2 case (with nsppol 1 of course). With built-in GGA, all cases work. When the libxc case crashes with nspinor 2, the abinit error output says

"abinit: functionals.c:81: xc_func_init: Assertion `nspin==1 || nspin==2' failed."

Can someone shed some light on this issue?

thanks
Joe

Hi Joe,

I've just looked at the libxc+nspinor=2 problem.
...it's modified in my new v7.0 branch.

To fix it, just edit m_libxc_functionals/libxc_functionals_init and replace all nspden by nspden_eff=min(nspden,2)

Marc