The files for computing the Figures are in the surface and subsurface files. All the figures can be directly obtained from Dateset.opj.

Any relevant input files or listing of parameter settings are included in the four files in VASP_code_for_generating_Figures > surface/subsurface > INCAR, KPOINTS, POSCAR, POTCAR are the necessary files when submitting to VASP 5.4.1. 
All the files in my simulation are submitted to Cartesius by submitting the test.sh file. 


We considered the surface doping and subsurface doping. The surface doping plots can be obtained from surface
doping files, and subsurface doping plots can be obtained from subsurface doping files.

The TM-doped systems are named individually, for the singleTM, we directly nammed surface and subsurface. For example, in singlgTM > surface file, Co means single Co doped ZnO, Co_o means
single Co doped ZnO with O adsorption. In subsurface file, Co means single Co doped subsurface ZnO, Co_o means single Co doped subsurface ZnO with O adsorption. 

For the double TM doping, we directly nammed doubleTM. In surface file, Co means double Co doped ZnO, Co_o means
double Co doped ZnO with O adsorption. In subsurface file, Co means double Co doped subsurface ZnO, Co_o means double Co doped subsurface ZnO with O adsorption. 

After the vasp simulation, from the OUTCAR, we obtain the total energy, all the figures related to the energy calculations can obtain the total energy 
from the OUTCAR through the equations we listed in manuscript. 
For example, Fig 2(b), Fig 3, Fig 5(a), Fig 5(b), Fig 6(a), Fig 6(b), Fig 7(a), Fig 7(b), Fig 9, and Fig 10. And also the Figs S8, S9 and S10 related to the energy calculation 
in supporting information.


After the vasp simulation, from the DOSCAR, running vaspkit script (already installed in Cartesius, we directly use it), 
we obtain the density of states and the band structure, such as Figs S1, 2, 3, and 4.

After the vasp simulation, from the CONTCAR, running Vesta software (free online, we can directly use it), we obtain the configuration of systems, 
such as Figs 1, 2, 4 and 8. Also the Figs S5 and S6.


