How to use：If O atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TR.O94sp_asc.txt'.
One line before atomic coordinates of O atom should be ' N 1 15.999 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of O atoms. The '1' means one non-local pseudopotentials of O 2s orbital is used. '15.999' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of O atom should be ' N 1 15.999 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of O atoms. The '1' means one non-local pseudopotentials of O 2s orbital is used. '15.999' is atomic mass with average of isotopes. (Reference: ptable.com)