ABINIT Discussion Forums

It might work, but why not use the more conventional openmpi instead of lammpi? There is likely more collective experience compiling recent versions of abinit with it....

Hello fellow abiniters, I'm trying to extract the first order Hamiltonian from a response function calculation in which the perturbation is a displacement of an atom. The code produces a POT file for each perturbation specified in the input file (reduced by symmetry if possible). Using cut3d one can...

I think the problem is arising because your integrand (the DOS) is too rapidly varying to be integrated numerically on your grid. Try using abinit to output the broadened DOS (choose broadening parameter an order of magnitude larger than the output grid spacing) and I bet you will find good agreemen...