include '/gpfs0/physp2/harrisdt/paw/64bit/vand/Al2O3a/atomdata/Al/GGA/Al.atomicdata' include '/gpfs0/physp2/harrisdt/paw/64bit/vand/Al2O3a/atomdata/O/GGA/O.atomicdata' AtomType_Occupancy Al Orbitals_Size 4 Valence_Orbitals 1 2 3 4 Valence_occupancy 2 2 6 1 End AtomType_Occupancy O Orbitals_Size 2 Valence_Orbitals 1 3 Valence_Occupancy 2 4 End