Phonon and Thermal Properties: Converged Results for Si

Parameters for (almost) converged calculations
  • Lattice constant = 10.34 Bohr
  • xctype="GGAPerdew-Burke-Ernzerhof"
  • ngridk = "6 6 6"
  • rgkmax = "7.0" (default)
  • ngridq = "4 4 4"

Check Landolt-Börnstein tables for literature data.



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