I've been using the CDFT module and I've noted for Cu that the "Strength" of the constraint initially increases and then starts to decrease and become negative, resulting in incorrect charge densities. This has only happened with my transition metals and I wondering whether this could a bug of some sort? I have input and output files here.
I've been using the CDFT module and I've noted for Cu that the "Strength" of the constraint initially increases and then starts to decrease and become negative, resulting in incorrect charge densities. This has only happened with my transition metals and I wondering whether this could a bug of some sort? I have input and output files here.