Maxwell Dylla

Better presets for DOS calculations

20

@ardunn and I had trouble getting reasonable DOS with the atomate KPOINTS defaults. Right now the default is reciprocal_density=100, but that only gives us ~35 kpoints for a unit cell...

kpoints file not overridden for nscf calculation

10

@ardunn and I were running a NSCF calculation and tried to supply our own kpoints file using user_kpoints_settings. The problem is that the kpoints property of the NSCF input set...