The D.out output file

Jump to navigation Jump to search


  • This file contains the dynamical matrices at different k points.

File format

  • It has 3 * N_basis * N_kpoints rows and 6 * N_basis columns, where N_basis is the number of basis atoms in the unit cell define in the file and N_kpoints is the number of k points in the file.
  • Each consecutive 3 * N_basis rows correspond to one k point. For each k point, the first 3 * N_basis columns correspond to the real part and the second 3 * N_basis columns correspond to the imaginary part. Schematically, the file is organized as:
D_real(k_0) D_imag(k_0)
D_real(k_1) D_imag(k_1)
  • The matrix elements are in units of eV A-2 amu-1.