How to use：If Al atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TRLDA.Al18g_asci' and select I/O number as 40+i+5 to assign a file 'TRLDA.Al18e_asci'.
One line before atomic coordinates of Al atom should be ' N 2 26.982 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Al atoms. The '2' means two non-local pseudopotentials of Al 3s, and 3p orbitals are used. '26.982' is atomic mass with average of isotopes. (Reference: ptable.com)
Notes: The above version is available with the cut-off energy 16 Ryd for the plane-wave basis set. Anyone who wants to compute oxide or nitride, please use following pseudopotential with the same way to use. (Recommended cut-off energy is 60 Ry.)
One line before atomic coordinates of Al atom should be ' N 2 26.982 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Al atoms. The '2' means two non-local pseudopotentials of Al 3s, and 3p orbitals are used. '26.982' is atomic mass with average of isotopes. (Reference: ptable.com)
Notes: The above version is available with the cut-off energy 16 Ryd for the plane-wave basis set. Anyone who wants to compute oxide or nitride, please use following pseudopotential with the same way to use. (Recommended cut-off energy is 60 Ry.)