How to use：If C atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TR.C95g_asci'.
One line before atomic coordinates of B atom should be ' N 1 12.011 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of C atoms. The '1' means one non-local pseudopotentials of C 2s orbital is used. '12.011' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of B atom should be ' N 1 12.011 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of C atoms. The '1' means one non-local pseudopotentials of C 2s orbital is used. '12.011' is atomic mass with average of isotopes. (Reference: ptable.com)