| Server IP : 82.208.35.60 / Your IP : 216.73.216.238 Web Server : Apache/2.4.55 (FreeBSD) OpenSSL/1.1.1q-freebsd PHP/7.3.31 System : FreeBSD server7.d2m.cz 12.4-RELEASE-p9 FreeBSD 12.4-RELEASE-p9 GENERIC amd64 User : studiokobylisy_cz ( 1008) PHP Version : 7.3.31 Disable Function : NONE MySQL : OFF | cURL : ON | WGET : OFF | Perl : OFF | Python : OFF | Sudo : OFF | Pkexec : OFF Directory : /usr/ports/science/phonopy/ |
Upload File : |
Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels. The following features of phonopy are highlighted: * Phonon band structure, phonon DOS and partial-DOS * Phonon thermal properties: Free energy, heat capacity (Cv), and entropy * Phonon group velocity * Thermal ellipsoids / Mean square displacements * Irreducible representations of normal modes * Dynamic structure factor for INS and IXS * Non-analytical-term correction: LO-TO splitting (Born effective charges and dielectric constant are required.) * Mode Gruneisen parameters * Quasi-harmonic approximation: Thermal expansion, heat capacity at constant pressure (Cp), * Interfaces to calculators: VASP, VASP DFPT, ABINIT, Quantu ESPRESSO, SIESTA, Elk, FHI-aims, WIEN2k, CRYSTAL * Python APIs