This is a collection of input files, output files, and scripts, which were used to produce all the simulation
results presented and discussed in the following publication:

 "Charge fluctuations in the intermediate-valence ground state of SmCoIn5"
  David W. Tam, Nicola Colonna, Neeraj Kumar, Cinthia Piamonteze, Fatima Alarab, Vladimir Strocov,
  Antonio Cervellino, Tom Fennell, Dariusz Jakub Gawryluk, Ekaterina Pomjakushina, Y. Soh, and Michel Kenzelmann

Calculations were performed using the Quantum ESPRESSO (QE) distribution.

The following codes of Quantum ESPRESSO were used:
pw.x       - used to compute the density-functional theory (DFT) or the Hubbard-corrected DFT (DFT+U) ground state
hp.x       - used to compute ab-initio the Hubbard parameter U using a linear-response approach;
projwfc.x  - used to compute the projected density of states.  

CONTENT OF FOLDERS:

  SYSTEM=(Sm_3plus, Sm_2plus)
  |** PWscf (folder containing files for the calculation of the DFT equilibrium structure)
  |   |- pwscf.in, pwscf.out                       - input/output files for pw.x       
  |  
  |** HP/iter* (folder containing files for U parameter calculations)
  |   |- pwscf.in, pwscf.out                       - input/output files for pw.x
  |   |- hp.in, hp.out                             - input/output files for hp.x
  |   |- aiida.Hubbard_parameters.dat              - final result of the hp calculation
  |   
  |** PDOS (folder containing files for DOS and PDOS calculations)
  |   |- pwnscf.in, pwnscf.out                       - input/output files for pw.x 
  |   |- projwfc.in, projwfc.out                     - input/output files for projwfc.x 
  |   |- SmCoIn5.pdos_tot                            - file containing the DOS
  |   |- SmCoIn5.pdos_atm#XXX_wfcYYY                 - file containing the projected DOS for atom XXX and atomic orbital YYY
  |   |- plot_dos_Sm-Co.gnu                          - gnuplot script to reproduce the figure reported in the paper
  |   |- pdos_Sm-Co.png                              - png file output of plot_dos_Sm-Co.gnu
  |
  pseudo (folder containing pseudopotentials. These are the pseudopotentials from the SSSP library https://www.materialscloud.org/discover/sssp/table/efficiency)
  |- co_pbesol_v1.2.uspp.F.UPF
  |- In.pbesol-dn-rrkjus_psl.0.2.2.UPF
  |- Sm.GGA-PBESOL-paw.UPF