How to use：If Ni atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TRLDA.Ni20g_asci' and select I/O number as 40+i+5 to assign a file 'TRLDA.Ni20e_asci'.
One line before atomic coordinates of Ni atom should be ' N 3 58.693 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Ni atoms. The '3' means three non-local pseudopotentials of Ni 4s, 4p, and 3d orbitals are used. '58.693' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of Ni atom should be ' N 3 58.693 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Ni atoms. The '3' means three non-local pseudopotentials of Ni 4s, 4p, and 3d orbitals are used. '58.693' is atomic mass with average of isotopes. (Reference: ptable.com)