How to use：If Y atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TRLDA_rel.Y22g_asci' and select I/O number as 40+i+5 to assign a file 'TRLDA_rel.Y22e_asci'.
One line before atomic coordinates of Y atom should be ' N 3 88.906 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Y atoms. The '3' means three non-local pseudopotentials of Y 5s, 5p, and 4d orbitals are used. '88.906' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of Y atom should be ' N 3 88.906 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Y atoms. The '3' means three non-local pseudopotentials of Y 5s, 5p, and 4d orbitals are used. '88.906' is atomic mass with average of isotopes. (Reference: ptable.com)