How to use：If Zn atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TRLDA.Zn23g_asci' and select I/O number as 40+i+5 to assign a file 'TRLDA.Zn23e_asci'.
One line before atomic coordinates of Zn atom should be ' N 3 65.38 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Zn atoms. The '3' means three non-local pseudopotentials of Zn 4s, 4p, and 3d orbitals are used. '65.38' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of Zn atom should be ' N 3 65.38 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Zn atoms. The '3' means three non-local pseudopotentials of Zn 4s, 4p, and 3d orbitals are used. '65.38' is atomic mass with average of isotopes. (Reference: ptable.com)