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Long-range dynamical matrix correction works for Quantum EPSRESSO force constants, but not for Phonopy force constants #227

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BogdanRajkov opened this issue Oct 18, 2024 · 0 comments
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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.

@BogdanRajkov 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 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 jcoulter12 added bug Something isn't working help wanted Extra attention is needed labels Oct 18, 2024
@jcoulter12 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
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