How to use：If Si atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TRLDA.Si22g_asci' and select I/O number as 40+i+5 to assign a file 'TRLDA.Si22e_asci'.
One line before atomic coordinates of Si atom should be ' N 2 28.085 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Si atoms. The '2' means two non-local pseudopotentials of Si 3s, and 3p orbitals are used. '28.085' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of Si atom should be ' N 2 28.085 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Si atoms. The '2' means two non-local pseudopotentials of Si 3s, and 3p orbitals are used. '28.085' is atomic mass with average of isotopes. (Reference: ptable.com)