# 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.
	├── S22             	# All DFT calculation on the 2*2 Supercell size of PTI.
		├── PTI-Kr-GrimmeD2-NewPosition              # Kr calculations using Grimme-D2 at different distances.
			├── PTIS22KrAng2.dat                     	# The input file at distance = 2 angstrom.
		├── PTI-Xe-GrimmeD2-NewPosition              # Xe calculations using Grimme-D2 at different distances.
		├── PTI-Kr-Rvv10-NewPosition                 # Kr calculations using Rvv10 at different distances.
		├── ...

	├── S11             # All DFT calculation on the unitcell size of PTI.
		├── PTI-Kr-GrimmeD2-NewPosition              # Kr calculations using Grimme-D2 at different distances.
		├── PTI-Xe-GrimmeD2-NewPosition              # Xe calculations using Grimme-D2 at different distances.
		├── PTI-Kr-Rvv10-NewPosition                 # Kr calculations using Rvv10 at different distances.
		├── ...

├── RPA           		# All RPA calculations
	├── Kr             	# All RPA calculations on PTI for Kr.
		├── Kr               # RPA calculation at isolated Kr.
			├── ....acfdt.in 		# The input file for the adiabatic conection fluctutation part.
			├── ....exx.in 			# The input file for the exact exchange part.
		├── PTI              # RPA calculation at isolated PTI.
		├── PTIKrAng2        # RPA calculation at distance = 2 angstrom.
		├── PTIKrAng15       # RPA calculation at distance = 1.5 angstrom.
	├── Xe             	# All RPA calculations on PTI for Xe.
		├── Xe               # RPA calculation at isolated Xe.
		├── PTIKrAng2        # RPA calculation at distance = 2 angstrom.
		├── PTIKrAng15       # RPA calculation at distance = 0 angstrom.