This is a collection of input files, output files, and scripts, which were used to produce all the data
reported in the following publication:

 "Nonlinear quantum magnetophononics in SrCu2(BO3)2"
  Flavio Giorgianni, Björn Wehinger, Stephan Allenspach, Nicola Colonna, Carlo Vicario, 
  Pascal Puphal, Ekaterina Pomjakushina, Bruce Normand, Christian Rüegg
 
  arXiv:2101.01189

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

The following codes of Quantum ESPRESSO were used:
pw.x       - self-consistent-field ground-state calculation using density-functional theory (DFT) or
             Hubbard-corrected DFT (DFT+U);
ph.x       - density functional perturbation thoery at PBE level for the calculation of Born Effective charges

CONTENT OF FOLDERS:

  PBE
  |** RELAX (folder containing files for the calculation of the DFT equilibrium structure)
  |   |- pwscf.in, pwscf.out                       - input/output files for pw.x       
  |   |- final_pos.xsf                             - xsf file with equilibrium geometry
  |   |- job.sh                                    - submission script
  |  
  |** BORN_eff_CHARGES (folder containing files for the calculation of the Born effective charges)
  |   |- pwscf.in, pwscf.out                       - input/output files for pw.x
  |   |- phscf.in, phscf.out                       - input/output files for ph.x
  |   |- job.sh                                    - submission script
  |   
  PBE_plus_U
  |** RELAX (folder containing files for the calculation of the DFT+U equilibrium structure)
  |   |- pwscf.in, pwscf.out                       - input/output files for pw.x       
  |   |- final_pos.xsf                             - xsf file with equilibrium geometry
  |   |- job.sh                                    - submission script
  |
  |** Exc_PARAMETERS (folder containing the files for the calculation of the exchage parameters)
  |   |** Equilibrium 
  |   |   |** Conf* (*=1,2,3,4) (4 different spin configurations needed for the exchange parameters calculation)
  |   |   |   |- pwscf.in, pwscf.out               - input/output files for pw.x
  |   |   |   |- struct_mag.xsf                    - xsf file with the geometrical and magnetic structure 
  |   |   |   |- job.sh                            - submission script
  |   |   |
  |   |   |- Cu_mag_configs.txt                    - txt file with the different spin orientation for the 8 Cu atoms in the 
  |   |   |                                          primitive AFM cell for each spin configurations 1-4
  |   |   |- exch.sh                               - bash script to compute the J parameters
  |   |   
  |   |** PHONON_4.60THz
  |   |   |** Conf* (*=1,...,11) (11 different spin configurations in the phonon-distorted 2x2x1 supercell needed for the calculation of the 
  |   |   |   |                   independent J parameters) 
  |   |   |   |** amplitude* (*=-0.2, ..., 0.2) (different strenght of the displacement along the phonon mode) 
  |   |   |   |   |- pwscf.in, pwscf.out           - input/output files for pw.x
  |   |   |   |   |- job.sh                        - submission script
  |   |   |   |
  |   |   |   |- eq_pos_Ang_221.txt                - txt file with the equilibrium geometrical and magnetic structure in the 2x2x1 supercell (needed by generate.sh)
  |   |   |   |- displ_221.txt                     - txt file with the phonon displacements in the 2x2x1 supercell (needed by generate.sh)
  |   |   |   |- generate.sh                       - bash script that 1) generates one folder for each amplitude of the displacement between -0.2 and 0.2,
  |   |   |   |                                      and inside it 2) generates the input files for the system in the distorted configurations due to 
  |   |   |   |                                      the phonon displacement with that particular amplitude
  |   |   |
  |   |   |- collect_mag.sh                        - bash scipt that collects the final magnetic moments and check whether the initial spin configuration
  |   |   |                                          was retained till the end of the electronic minimization or not
  |   |
  |   |** TEMPORAL_SERIES
  |   |   |** Conf* (*=1,...,11) (11 different spin configurations in the phonon-distorted 2x2x1 supercell needed for the calculation of the 
  |   |   |   |                   independent J parameters) 
  |   |   |   |** timepp_* (*=-0.0, ..., 10.0) (different time steps along the temporal series) 
  |   |   |   |   |- pwscf.in, pwscf.out           - input/output files for pw.x
  |   |   |   |   |- job.sh                        - submission script
  |   |   |   |
  |   |   |   |- eq_pos_Ang_221.txt                - txt file with the equilibrium geometrical and magnetic structure in the 2x2x1 supercell (needed by generate.sh)
  |   |   |   |- displ_***.txt                     - txt file with the 3 phonon displacementss in the 2x2x1 supercell that are combined along the 
  |   |   |   |                                      temporal series (needed by generate.sh)
  |   |   |   |- generate.sh                       - bash script that 1) generates one folder for each time step along the temporal series between 0.0 and 10 ps,
  |   |   |   |                                      and inside it 2) generates the input files for the system in the distorted configurations due to linear
  |   |   |   |                                      combination of the 3 involved phonon displacements 
  |   |   |   
  |   |   |- collect_mag.sh                        - bash scipt that collects the final magnetic moments and check whether the initial spin configuration
  |   |   |                                          was retained till the end of the electronic minimization or not
  |   
  pseudo (folder containing pseudopotentials. These are the pseudopotentials from the SSSP library https://www.materialscloud.org/discover/sssp/table/efficiency)
  |- Cu_pbe_v1.2.uspp.F.UPF 
  |- O.pbe-n-kjpaw_psl.0.1.UPF 
  |- Sr_pbe_v1.uspp.F.UPF 
  |- b_pbe_v1.4.uspp.F.UPF