How to use：If Ti atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TRLDA.Ti19g_asci' and select I/O number as 40+i+5 to assign a file 'TRLDA.Ti19e_asci'.
One line before atomic coordinates of Ti atom should be ' N 3 47.867 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Ti atoms. The '3' means three non-local pseudopotentials of Ti 4s, 4p, and 3d orbitals are used. '47.867' is atomic mass with average of isotopes. (Reference: ptable.com)
(Note that the TiO molecular bond length is 3.7 % overestimated.)
One line before atomic coordinates of Ti atom should be ' N 3 47.867 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Ti atoms. The '3' means three non-local pseudopotentials of Ti 4s, 4p, and 3d orbitals are used. '47.867' is atomic mass with average of isotopes. (Reference: ptable.com)
(Note that the TiO molecular bond length is 3.7 % overestimated.)