How to use：If H atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TR.H99g_asc'.
One line before atomic coordinates of H atom should be ' -N 0 1.0 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of H atoms, and we should write '-N' specifically for H. The '0' means no non-local pseudopotentials since H uses local potentials only. '1.0' is atomic mass with no influence of isotope.
One line before atomic coordinates of H atom should be ' -N 0 1.0 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of H atoms, and we should write '-N' specifically for H. The '0' means no non-local pseudopotentials since H uses local potentials only. '1.0' is atomic mass with no influence of isotope.