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# Zero-point renormalization of the bandgap, mass enhancement, and spectral functions: Validation of methods and Verification of first-principles codes #
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# S. Ponce, J.-M. Lihm, and C.-H. Park

The folders are arranged as follow:

1) Pseudo
  C-PBE-NLCC.upf = PBE pseudopotential without non-linear core correction (NLCC)
  As-PBE-FR.upf = PBE norm-conserving fully relativistic pseudopotential from PseudoDojo v0.4 in upf format (for QE/EPW)
  As-PBE-NLCC.psp8 = PBE norm-conserving scalar relativistic pseudopotential without NLCC from PseudoDojo v0.4 in psp8 format (for Abinit)
  As-PBE-NLCC-d.upf = PBE norm-conserving scalar relativistic pseudopotential without NLCC with d semicore states from PseudoDojo v0.4 in upf format (for QE/EPW)
  As-PBE-NLCC-d.psp8 = PBE norm-conserving scalar relativistic pseudopotential without NLCC with d semicore states from PseudoDojo v0.4 in psp8 format (for Abinit)
  B-PBE-FR.upf = PBE norm-conserving fully relativistic pseudopotential from PseudoDojo v0.4 in upf format (for QE/EPW)
  B-PBE-NLCC.upf = PBE norm-conserving scalar relativistic pseudopotential without NLCC from PseudoDojo v0.4 in upf format (for QE/EPW)
  B-PBE-NLCC.psp8 = PBE norm-conserving scalar relativistic pseudopotential without NLCC from PseudoDojo v0.4 in psp8 format (for Abinit)
  Note: Pseudo without NLCC can be downloaded from https://github.com/PseudoDojo/ONCVPSP-PBE-SR-noCCv0.4


2) Software
  q-e-qe-7.2/PHonon/PH-quad = We provide the modifications required to do quadrupole with QE. The folder PH-quad should replace the PH folder of QE 7.2
  q-e-qe-7.2/PHonon/PH-quad-spectral = modifications for the spectral function in QE (not tested // not used in the paper).
  Note: For Abinit, version 9.10.3 or above should be fine and contain the new developments and debugs.
        For EPW, version 5.9 or above should be fine and contain the new developments and debugs.
3) Calculations
  Fig1 = Data and script needed to reproduce Fig 1 of the manuscript on the convergence of the sum-over-state approach in diamond.
  Fig2 = Data and script needed to reproduce Fig 2 of the manuscript on the electronic bandstructure of diamond.
  Fig4 = Data and script needed to reproduce Fig 4 of the manuscript on the momentum convergence of diamond.
  Fig5 = Data and script needed to reproduce Fig 5 of the manuscript on the interpolation of the perturbed potential in QE.
         To plot the perturbed potential, one needs to modify the PH/elphon.f90 as follow:
           USE modes,  ONLY : npert, nirr, u, nmodes
           IF (ldvscf_interpolate) THEN
             WRITE (6, '(5x,a)') "Fourier interpolating dVscf"
             ALLOCATE(dvscfin_all(dfftp%nnr, nspin_mag, 3 * nat))
             CALL dvscf_r2q(xq, u, dvscfin_all)
             DO imode0 = 1, nmodes
                CALL davcio_drho(dvscfin_all(1, 1, imode0), lrdrho, iudvscf, imode0, +1)
             ENDDO
         as well as the phq_readin.f90
           ENDIF
           !CALL mp_bcast(ios, meta_ionode_id, world_comm )
           !CALL errore ('phq_readin', 'reading xq', ABS (ios) )
  Fig6 = Data and script needed to reproduce Fig 6 of the manuscript on the adiabatic ZPR of diamond
  Table1 = Contains data to reproduce Table 1 _AND_ Table 2 of the manuscript.
  Fig7 = Data and script needed to reproduce Fig 7 of the manuscript on the self-energy of BAs.
  Table3 = Contains data to reproduce Table 3 on the effective masses. The scripts are inside the folders.
  Fig8 = Data and script needed to reproduce Fig 8 of the manuscript on the renormalized bandstructure of diamond with QE
  Fig9 = Data and script needed to reproduce Fig 9 of the manuscript on the different possible active space renormalization.
  Fig10 = Data and script needed to reproduce Fig 10 of the manuscript on the spectral function

4) SI
  TableS1 = Data and script needed to reproduce TableS1 of the SI.
  FigS1 = Data and script needed to reproduce FigS1 of the SI.
  FigS2 = Data and script needed to reproduce FigS2 of the SI.
  FigS3 = Data and script needed to reproduce FigS3 of the SI.
  TableS2 = Data needed to reproduce TableS2 of the SI.
  FigS4 = Data and script needed to reproduce FigS4 of the SI. The script is in the dvscf_print folder.
  FigS5 = Script to reproduce FigS5 of the SI.
  TableS3 = Data to reproduce TableS3
  FigS6 = Data and script needed to reproduce FigS6 of the SI on BAs q-convergence
  FigS7 = Data and script needed to reproduce FigS7 of the SI.
  TableS4 = Data to reproduce TableS4