Hello together,
I'm a new user to siesta and want to determine the equilibrium lattice constant for the half-metallic heusler alloy NiMnSb. To do this I downloaded the GGA pseudopotentials for Ni and Mn and created my own for Sb with the atom program. My problem is that either I have no band gap at the fermi Energy in the minority spin domain , or the plot total Energy vs. lattice constant has ugly jumps. I could not yet achieve a nice parabolic curve for the lattice constant with a band gap at the minimum Value. I'll attach my input file. If any other files are important to you just let me know. I'd be glad if anyone can help me out.
greetings, Andreas Prinz-Zwick
NiMnSb.fdf
Description: application/vnd.fdf
