How to use：If Cl atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TR.Cl09g_asci' and select I/O number as 40+i+5 to assign a file 'TR.Cl09e_asci'.
One line before atomic coordinates of Cl atom should be ' N 2 35.45 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Cl atoms. The '2' means two non-local pseudopotentials of Cl 3s, and 3p orbitals are used. '35.45' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of Cl atom should be ' N 2 35.45 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Cl atoms. The '2' means two non-local pseudopotentials of Cl 3s, and 3p orbitals are used. '35.45' is atomic mass with average of isotopes. (Reference: ptable.com)