How to use：If Au atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TRLDA.Au15_rel_g_asci' and select I/O number as 40+i+5 to assign a file 'TRLDA.Au15_rel_e_asci'.
One line before atomic coordinates of Au atom should be ' N 3 196.9665 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Au atoms. The '3' means three non-local pseudopotentials of Au 6s, 6p, and 5d orbitals are used. '196.9665' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of Au atom should be ' N 3 196.9665 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Au atoms. The '3' means three non-local pseudopotentials of Au 6s, 6p, and 5d orbitals are used. '196.9665' is atomic mass with average of isotopes. (Reference: ptable.com)