How to use：If F atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TR.F99g_asci'.
One line before atomic coordinates of F atom should be ' N 1 18.998 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of F atoms. The '1' means one non-local pseudopotentials of F 2s orbital is used. '18.998' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of F atom should be ' N 1 18.998 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of F atoms. The '1' means one non-local pseudopotentials of F 2s orbital is used. '18.998' is atomic mass with average of isotopes. (Reference: ptable.com)