# This folder contains all the DFT and RPA calculations reported in the manuscript. In general, you can find the QE input file and the output files that are not extremely large. So, one can use the input files to redo the calculations or use them for different calculations.





├── DFT                 # All DFT calculations reported in Manuscript.
	├── C2N             	# All DFT calculation on C2N.
		├── Grimme-D2              # All DFT calculations on C2N using Grimme-D2 at different distances.
			├── S11                     	# DFT calculations on the unit cell of C2N using Grimme-D2
				├── CO2                    	# Calculations on CO2.
					├── C2N-CO2-2Ang.dat                     	# The input file at distance = 2 angstrom.
					├── ...
				├── N2                    	# Calculations on N2.
				├── H2                    	# Calculations on H2.
				├── He                    	# Calculations on He.
				├── ...
			├── S22                     	# DFT calculations on the 2*2 super cell of C2N using Grimme-D2
		├── Grimme-D3              # All DFT calculations using Grimme-D3 at different distances.
		├── Rvv10                  # All DFT calculations using Rvv10 at different distances.
		├── VdW-DF2                # All DFT calculations using VdW-DF2 at different distances.
		├── PBE                    # All DFT calculations using VdW-DF2 at different distances.
		├── ...

	├── PTI             	# All DFT calculation on PTI.
		├── Grimme-D2              # All DFT calculations on PTI using Grimme-D2 at different distances.
			├── S11                     	# DFT calculations on the unit cell of PTI using Grimme-D2
				├── CO2-Horizontal                    	# Calculations on CO2.
					├── PTIS11CO2Ang2.dat                     	# The input file at distance = 2 angstrom.
					├── ...
				├── N2-Horizontal                    	# Calculations on N2.
			├── S22                     	# DFT calculations on the 2*2 super cell of PTI using Grimme-D2
		├── Grimme-D3              # All DFT calculations using Grimme-D3 at different distances.
		├── Rvv10                  # All DFT calculations using Rvv10 at different distances.
		├── VdW-DF2                # All DFT calculations using VdW-DF2 at different distances.
		├── PBE                    # All DFT calculations using VdW-DF2 at different distances.
		├── ...


├── RPA           		# All RPA calculations
	├── C2N             	# All RPA calculations on C2N.
		├── C2N             	# RPA calculation at isolated C2N.
		├── CO2             	# RPA calculation on CO2.
			├── CO2               # RPA calculation at isolated CO2.
				├── ....acfdt.in 		# The input file for the adiabatic conection fluctutation part.
				├── ....exx.in 			# The input file for the exact exchange part.
			├── C2NCO2Ang2        # RPA calculation at distance = 2 angstrom.
			├── C2NCO2Ang3        # RPA calculation at distance = 3 angstrom.
			├── ...
		├── N2             	# RPA calculation on N2.
		├── H2             	# RPA calculation on H2.
		├── He             	# RPA calculation on He.
	├── PTI-N2-CO2             	# All RPA calculations on PTI.
		├── PTI             	# RPA calculation at isolated PTI.
		├── CO2             	# RPA calculation at isolated CO2.
		├── N2             	# RPA calculation at isolated N2.
		├── CO2             	# RPA calculation on CO2.
		├── PTICO2Ang2               # CO2, RPA calculation at distance = 2 angstrom.
			├── ....acfdt.in 		# The input file for the adiabatic conection fluctutation part.
			├── ....exx.in 			# The input file for the exact exchange part.
		├── PTIN2Ang3                # N2, RPA calculation at distance = 3 angstrom.
		├── ...