How to use：If Ga atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TRLDA.Ga22v1g_asci' and select I/O number as 40+i+5 to assign a file 'TRLDA.Ga22v1e_asci'.
One line before atomic coordinates of Ga atom should be ' N 2 69.723 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Ga atoms. The '2' means two non-local pseudopotentials of Ga 4s, and 4p orbitals are used. '69.723' is atomic mass with average of isotopes. (Reference: ptable.com)
(Note that the lattice constant of wurtzite GaN is 1.5 % underestimated.)
One line before atomic coordinates of Ga atom should be ' N 2 69.723 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of Ga atoms. The '2' means two non-local pseudopotentials of Ga 4s, and 4p orbitals are used. '69.723' is atomic mass with average of isotopes. (Reference: ptable.com)
(Note that the lattice constant of wurtzite GaN is 1.5 % underestimated.)