How to use：If N atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TR.N96g_asci'.
One line before atomic coordinates of N atom should be ' N 1 14.007 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of N atoms. The '1' means one non-local pseudopotentials of N 2s orbital is used. '14.007' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of N atom should be ' N 1 14.007 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of N atoms. The '1' means one non-local pseudopotentials of N 2s orbital is used. '14.007' is atomic mass with average of isotopes. (Reference: ptable.com)