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 intermediatevalence 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 densityfunctional theory (DFT) or the Hubbardcorrected DFT (DFT+U) ground state
hp.x  used to compute abinitio the Hubbard parameter U using a linearresponse 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_SmCo.gnu  gnuplot script to reproduce the figure reported in the paper
  pdos_SmCo.png  png file output of plot_dos_SmCo.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.pbesoldnrrkjus_psl.0.2.2.UPF
 Sm.GGAPBESOLpaw.UPF