Closed gmwang18 closed 3 years ago
I add 3d transition metal (Mn, Fe, Co, Ni) soft-ccECP for the purpose of use in plane-wave calculations. Original ccECPs for these elements are too "hard" requiring a very high KE cutoff to converge total energies.
I add 3d transition metal (Mn, Fe, Co, Ni) soft-ccECP for the purpose of use in plane-wave calculations. Original ccECPs for these elements are too "hard" requiring a very high KE cutoff to converge total energies.