How to use：If S atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TR.S02g_asc' and select I/O number as 40+i+5 to assign a file 'TR.S02e_asc'.
One line before atomic coordinates of S atom should be ' N 2 32.06 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of S atoms. The '2' means two non-local pseudopotentials of S 3s, and 3p orbitals are used. '32.06' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of S atom should be ' N 2 32.06 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of S atoms. The '2' means two non-local pseudopotentials of S 3s, and 3p orbitals are used. '32.06' is atomic mass with average of isotopes. (Reference: ptable.com)