How to use：If B atoms is i-th type atom of unitcell, select I/O number as 40+i to assign a file'TR.B07g_asci'.
One line before atomic coordinates of B atom should be ' N 1 10.81 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of B atoms. The '1' means one non-local pseudopotentials of B 2s orbital is used. '10.81' is atomic mass with average of isotopes. (Reference: ptable.com)
One line before atomic coordinates of B atom should be ' N 1 10.81 # of type i-th atom, # of reference orbitals, atomic mass'.
Description: N is # of B atoms. The '1' means one non-local pseudopotentials of B 2s orbital is used. '10.81' is atomic mass with average of isotopes. (Reference: ptable.com)