Phonopy 1.11.2 freeware

Phonopy is an implementation of post-process phonon analyzer, which calculates crystal phonon properties from input information calculated by external codes, e.g., first-principles calculation code. Phonopy employs a real-space method. Phonopy calculates phonon frequencies from force constants. The force constants are obtained from atomic forces when an atom is slightly displaced in supercell (Parlinsk-Li-Kawasoe method). ...

Author Atsushi Togo
Released 2016-10-23
Filesize 2.70 MB
Downloads 846
OS Mac OS X
Installation Instal And Uninstall
Keywords phonon analyzer, crystal analyzer, crystal analysis, analyze, crystal, phonon
Users' rating
(17 rating)
PhonopyMathematicsMac OS X
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Phonopy freeware - The Latest User Reviews
Phonopy freeware - The Latest Versions History
1.11.2 Oct 23, 2016 New Release TDISPMAT_CIF (--tdm_cif) for CIF output for thermal displacement is added (TDISPMAT_CIF).
spglib update to v1.9.7
FPITCH (--fpicth) is made (FMIN, FMAX, and FPITCH).
Minor update of gruneisen.
Tentatively phonopy.yaml and phonopy_disp.yaml are written when running phonopy.
In Phonopy-API, from this version, to create displacements in supercells internally the phonopy object, the generate_displacements method has to be called explicitely along with the distance argument. See Phonopy API for Python.
0.9.5.2 Pre Jun 9, 2011 New Release

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... supercell (Parlinsk-Li-Kawasoe method). In practice, phonopy provides automated pre- and post-processes to calculate the phonon properties, where crystal symmetry is fully included. In the ...