You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
The long-range correction method implemented in Phoebe follows the implementation in QE. It is assumed that the force constants (IFCs) are calculated in q-space and then Fourier transformed to real space, as described by Gonze and Lee. IFCs can also be calculated directly in real-space with finite-difference methods, as is done in JDFTx and Phonopy, and detailed in the paper by Wang et al.. In both cases, IFCs are corrected for long-range dipole-dipole interactions. However, the correction is different in the two cases, and currently only the former is implemented in Phoebe. QE includes a subroutine for correcting finite-difference methods as well, and this subroutine needs to be transferred to Phoebe.
The text was updated successfully, but these errors were encountered:
BogdanRajkov
changed the title
Long-range correction works for Quantum EPSRESSO force constants, but not for JDFTx and Phonopy force constants
Long-range dipole-dipole dynamical matrix correction works for Quantum EPSRESSO force constants, but not for JDFTx and Phonopy force constants
Oct 18, 2024
BogdanRajkov
changed the title
Long-range dipole-dipole dynamical matrix correction works for Quantum EPSRESSO force constants, but not for JDFTx and Phonopy force constants
Long-range dynamical matrix correction works for Quantum EPSRESSO force constants, but not for JDFTx and Phonopy force constants
Oct 18, 2024
jcoulter12
changed the title
Long-range dynamical matrix correction works for Quantum EPSRESSO force constants, but not for JDFTx and Phonopy force constants
Long-range dynamical matrix correction works for Quantum EPSRESSO force constants, but not for Phonopy force constants
Oct 18, 2024
The long-range correction method implemented in Phoebe follows the implementation in QE. It is assumed that the force constants (IFCs) are calculated in q-space and then Fourier transformed to real space, as described by Gonze and Lee. IFCs can also be calculated directly in real-space with finite-difference methods, as is done in JDFTx and Phonopy, and detailed in the paper by Wang et al.. In both cases, IFCs are corrected for long-range dipole-dipole interactions. However, the correction is different in the two cases, and currently only the former is implemented in Phoebe. QE includes a subroutine for correcting finite-difference methods as well, and this subroutine needs to be transferred to Phoebe.
The text was updated successfully, but these errors were encountered: