Input and output files, and scripts used to produce the data and the Figures reported in:

"Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskites Nanocrystals"
Oliviero Cannelli, Nicola Colonna, Michele Puppin, Thomas Rossi, Dominik Kinschel, Ludmila Leroy, 
Janina Loeffler, Anne Marie March, Gilles Doumy, Andre Al Haddad, Ming-Feng Tu, Yoshiaki Kumagai, 
Donald Walko, Grigory Smolentsev, Franziska Krieg, Simon C. Boehme, Maksym V. Kovalenko, 
Majed Chergui, Giulia F. Mancini


Calculation were performed using the QUANTUM ESPRESSO (QE) distribution (Version 6.3.0).
CODES needed to reproduce the data:
  pw.x       			- self-consistent-field ground-state calculation using density-functional theory (DFT).
  projwfc.x  			- calculation of the Projected Density of States (PDOS)
  xspectra.x 			- calculation of the X-ray Absorption Structure (XAS) spectra
  spectra_correction.x 		- postprocessing calculation for plotting XAS spectra (QE 6.3)

CONTENT OF FOLDER:
  XCH (Excited-electron and core-hole calculations)
  |** STRUCTURE=(CUBIC, ORTHO, ORTHO_pol_dist)
  |   |** Br1, Br9, Br2 (only if STRUCTURE = ORTHO_pol_dist)
  |   |   |** PWSCF
  |   |   |   |- pwscf.scf.in, pwscf.scf.out			- input/output pw.x
  |   |   |   
  |   |   |** xepsilon(001,110,m110)
  |   |   |   |- xspectra.in, xspectra.out			- input/output xspectra.x 
  |   |   |   |- Brh.wfc					- 1s Br wave-function
  |   |   |   |- job.sh  					- submission job
  |   |   |   |- xanes.dat					- xas raw data
  |   |   
  |   |- average.sh						- script to generate absspct_Br_00**_1s_0*, and absspct_Br.all_1s_allpola
  |   |- absspct_Br_00**_1s_0*					- xas data at the K edge of Br for all the Br atoms 
  |   |								  and the 3 polarization (01=[001], 02=[110], 03=[-110]
  |   |								  (just a copy of xanes.dat for each Br atoms and polarizations)
  |   |- absspct_Br.all_1s_allpola				- average over the Br atoms and polarizations (generated by average.sh)
  |   |- spectra_correction_conv.in				- input for spectra_correction.x 
  |   |- absspct_Br.all_1s_allpola.atan_convoluted		- spectra convoulted with an atan broadening (generated by spectra_correction.x)
  |   |- (if STRUCTURE = ORTHO_pol_dist) displ_mode59.txt	- file with the displacements corresponding to the LO phonon used to distort the structure
  |
  PDOS
  |** CH
  |   |** Br1, Br9
  |   |   |- pwscf.scf.in, pwscf.scf.out			- input/output of pw.x, SCF calculation
  |   |   |- pwscf.nscf.in, pwscf.nscf.out			- input/output of pw.x, nSCF calculation
  |   |   |- projwfc.in, projwfc.out				- input/output of projwfc.x
  |   |   |- perov.pdos*					- Projected density of states (only for the p 
  |        							  channel of the emitting Br atom)
  |   
  |** noCH
  |   |- pwscf.scf.in, pwscf.scf.out				- input/output of pw.x, SCF calculation
  |   |- pwscf.nscf.in, pwscf.nscf.out				- input/output of pw.x, nSCF calculation
  |   |- projwfc.in, projwfc.out				- input/output of projwfc.x
  |   |- perov.pdos* 						- Projected density of states 
  |   |- pdos_atom.sh						- script to generate atmomic-projected density of states 
  |   |- pdos_atom*.gnu						- gnuplot script to plot the results
  |
  pseudo
  |- Br.pbe-dn-rrkjus_psl.1.0.0.UPF  				- Br pseudopotential
  |- Cs.pbe-spn-rrkjus_psl.1.0.0.UPF  				- Cs pseudopotential
  |- Pb.pbe-dn-rrkjus_psl.1.0.0.UPF 				- Pb pseudopotential
  |- Brh.pbe-dn-rrkjus_psl.1.0.0_NsC.UPF  			- Br pseudopotential with a hole in the 1s orbital
  |- upf2plotcore.sh						- script to extract the 1s wavefunction from the pseudo
  |
  FIGURES
  |** Fig4b
  |   |- Br_APS_shifted  					- raw Experimental data (shifted to have the edge ~ 0eV)
  |   |- cubic.dat  						- symbolic link to the xas data for the cubic structure
  |   |- ortho.dat  						- symbolic link to the xas data for the orthorhombic structure
  |   |- plot.gnu  						- gnuplot script to plot the results
  |   |- xch_vs_exp.png						- output of plot.gnu
  |
  |** Fig4d
  |   | -Br_APS_shifted  					- raw Experimental data (shifted to have the edge ~ 0eV)
  |   |- cubic.dat       					- symbolic link to the xas data for the cubic structure
  |   |- ortho.dat         					- symbolic link to the xas data for the orthorhombic structure
  |   |- ortho_pol_dist_smooth.dat  				- symbolic link to the xas data for the distorted orthorhombic structure
  |   |- smooth.gnu						- gnuplot script to align and interpolate the spectra 
  |   |- all_smooth.dat  					- data file with all the spectra correctly aligned 
  |   |- cubic_smooth.dat  					- xas data for the cubic structure (output of smooth.gnu)
  |   |- ortho_pol_dist.dat					- xas data for the orthorhombic structure (output of smooth.gnu)
  |   |- ortho_smooth.dat  					- xas data for the distorted orthorhombic structure (output of smooth.gnu)
  |   |- plot.gnu						- gnuplot script to plot the results
  |   |- Delta_abs.png   					- output of plot.gnu
  | 
  |** FigS3
  |   |- perov.pdos_Br_4p  					- symbolic link to the Br(4p) PDOS
  |   |- perov.pdos_Br_4s  					- symbolic link to the Br(4s) PDOS
  |   |- perov.pdos_Cs  					- symbolic link to the Cs(all) PDOS
  |   |- perov.pdos_Pb_6p  					- symbolic link to the Pb(6p) PDOS
  |   |- perov.pdos_Pb_6s  					- symbolic link to the Pb(6s) PDOS
  |   |- perov.pdos_tot						- symbolic link to the total DOS/PDOS
  !   |- pdos_atom.gnu  					- gnuplot script to plot the results
  |   |- pdos_atom.png  					- output of plot.gnu
  |
  |** FigS4
  |   |- Br_APS_shifted  					- raw Experimental data (shifted to have the edge ~ 0eV)
  |   |- PDOS  							- symbolic link to the PDOS folder 
  |   |- xch222_ortho  						- symbolic link to the xas data of the orthorhombic structure
  |   |- xch222_ortho.atan_convoluted  				- symbolic link to the convoluted xas data of the orthorhombic structure
  |   |- plot_xch_exp_dos.gnu  					- gnuplot script to plot the results
  |   |- xch_vs_exp_dos.png					- output of plot.gnu