How to use：If He atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TR.He06g_asc'.
One line before atomic coordinates of He atom should be ' -N 0 4.0 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of He atoms, and we should write '-N' specifically for He like H. The '0' means no non-local pseudopotentials since He uses local potentials only. '4.0' is atomic mass with no influence of isotope.
One line before atomic coordinates of He atom should be ' -N 0 4.0 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of He atoms, and we should write '-N' specifically for He like H. The '0' means no non-local pseudopotentials since He uses local potentials only. '4.0' is atomic mass with no influence of isotope.