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Quantum Materials @ Tohoku University edited this page Aug 8, 2023 · 1 revision

Program: raman.x

  • &inputraman - A namelist includes input variables for the Raman calculation.
  • prefix - Filenames of output data of Quantum ESPRESSO.
  • outdir - Directory name of output files.
  • fil_dvec - File name of dipole vectors calculated by bands_mat.x.
  • fil_elph - File name of electron-phonon matrix elements calculated by ph_mat.x.
  • sorb - .true. is set if SCF calculation considers spin-orbit interaction. The default is .false..
  • circular_pol - .true. is set for calculating Raman spectra for circularly-polarized light. The default is .false..
  • nonpol - .true. is set for calculating Raman spectra for non-polarized light. The default is .false..
  • plot_matele_opt - .true. is set for plotting the dipole vectors. The default is .false..
  • plot_matele_elph - .true. is set for plotting the electron-phonon matrix elements. The default is .false..
  • plot_raman_k - .true. is set for plotting the Raman matrix element. The default is .false..
  • gamma - Broadening factor of resonance condition in the eV unit. The default value is 0.1 eV.
  • gamma_raman - Broadening factor of Raman spectra $\Gamma$ in the eV unit. The default value is 0.00005 eV.
  • rs_start - Starting value of calculated Raman shift in the 1/cm unit. The default value is 0.0 (1/cm).
  • rs_end - Ending value of calculated Raman shift in the 1/cm unit. The default value is 0.0 (1/cm).
  • nrs - Number of calculated points of Raman shift. The default value is 500.
  • elaser1 - Laser energies in the eV unit. The default value is 0.1 eV. We can calculate up to 7 laser energy in one calculation, i.e., elaser1, elaser2, ..., elaser7.
  • / - End of namelist &inputraman.
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