include '/gpfs0/physp2/harrisdt/paw/64bit/MgSe_7/atomdata/Mg/GGA/Mg.atomicdata' include '/gpfs0/physp2/harrisdt/paw/64bit/MgSe_7/atomdata/Se/GGA/Se.atomicdata' AtomType_Occupancy Mg Orbitals_Size 4 Valence_Orbitals 1 2 3 4 Valence_Occupancy 2 2 6 0 End AtomType_Occupancy Se Orbitals_Size 3 Valence_Orbitals 1 2 3 Valence_Occupancy 2 4 10 End