This is a collection of the experimental and computational data which were used in the following publication:

Romain Géneaux, Iurii Timrov, Christopher J. Kaplan, Andrew D. Ross, Peter M. Kraus, Stephen R. Leone,
"Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses",
arXiv:2103.03137.

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                                                  EXPERIMENTAL_DATA
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The file contains the experimental data corresponding to Figure 1.e of the manuscript (XUV transient reflectivity).
The data is two-dimensional and saved as 3 distinct files:
 - "dR_over_R_1.4mJ_per_cm2.dat"        is the two-dimensional reflectivity
 - "dR_over_R_1.4mJ_per_cm2_E_axis.dat" is the corresponding energy axis in electron volts
 - "dR_over_R_1.4mJ_per_cm2_t_axis.dat" is the corresponding time axis in picoseconds
Additional data used to support the findings of this work are available, upon reasonable request, from the corresponding author.


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                                                  COMPUTATIONAL_DATA
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Calculations were performed using the open-source Quantum ESPRESSO distribution (version 6.5),
which can be freely downloaded from www.quantum-espresso.org

The following codes of Quantum ESPRESSO were used:
pw.x             - self-consistent-field ground-state calculation using density-functional theory (DFT);
bands.x          - the post-processing program for the band structure calculation;
plotband.x       - the program for further post-processing needed for plotting the band structure;
dos.x            - the program which computes the total density of states (DOS);
projwfc.x        - the program which computes the projected density of states (PDOS).
turbo_eels.x     - the program which computes the dielectric function and its inverse using 
                   time-dependent density-functional theory (TDDFT);
turbo_spectrum.x - the post-processing program for the spectrum calculation.


CONTENT OF FOLDERS AND THE NAME CONVENTIONS

  The folder "DFT_results" contains all the results for Bi which were obtained using the ground-state DFT calculation 
  while the folder "TDDFT_results" contains all the results which were obtained using TDDFT.

  Inside of the folder "DFT_results" there are input and output files for computing the band structure ("1_band_structure")
  and the density of states ("2_density_of_states"). Inside of the folder "TDDFT_results" there are input and output files
  for computing the absorption spectra of Bi at equilibrium and when the Bi-Bi distance is decreased ("2_contraction") or 
  increased ("3_repulsion").

    In these folders the following files are contained:
       - Bi.scf.in, Bi.scf.out               - input/output files for the ground-state calculation using pw.x
       - Bi.bands.*.in, Bi.bands.*.out       - input/output files for the band structure calculation using pw.x
                                               (the star must be replaced by the high-symmetry direction in the BZ)
       - Bi.pp.*.in, Bi.pp.*.out             - input/output files for the post-processing of the band structure calculation 
                                               using bands.x (the star must be replaced by the high-symmetry direction in the BZ) 
       - Bi.plotband.*.in, Bi.plotband.*.out - input/output files for plotband.x
       - bands.*.xmgr                        - output files containg the band structure that can be visualized using Xmgrace 
                                               (the star must be replaced by the high-symmetry direction in the BZ)
       - Bi.dos.in, Bi.dos.out               - input/output files for the DOS calculation using dos.x
       - Bi.dos                              - output file of dos.x that contains the total DOS
       - Bi.projwfc.in, Bi.projwfc.out       - input/output files for the PDOS calculation using projwfc.x
       - Bi.pdos_tot                         - output file of projwfc.x that contains the total DOS and PDOS (summed up)
       - Bi.pdos_atm#*(*)_wfc#*(*)           - output file of projwfc.x that contains the PDOS for each orbital of Bi 
                                               (instead of stars there is an atomic type, atomic number, and the type of the orbital)
       - Bi.tddfpt.in, Bi.tddfpt.out         - input/output files for the TDDFT calculation using turbo_eels.x
       - Bi.tddfpt_pp.in, Bi.tddfpt_pp.out   - input/output files for the post-processing spectrum calculation using turbo_spectrum.x
       - Bi.plot_eps.dat                     - output file produced by turbo_spectrum.x for plotting the real and imaginary parts
                                               of the dielectric function and its inverse 

  - "Pseudopotentials" is the folder containing the fully-relativistic pseudopotentials for Bi:
     Bi.rel-pz-d-mt.UPF (LDA) and Bi.rel-pbe-d-mt.UPF (GGA)