WebbhiPhive. A tool for constructing anharmonic (high order) force constant models. Learn More. icet. A Pythonic approach to cluster expansions. Learn More. dynasor. A tool for calculating dynamical structure factors and correlation functions from molecular dynamics simulations. Learn More. calorine.
Software Computational Materials Group @ Chalmers
WebbIn this example, 2x2x2 supercells are created. supercell.in and supercell-xxx.in ( xxx are numbers) give the perfect supercell and supercells with displacements, respectively. In the case of the NaCl example, two files supercell-001.in and supercell-002.in are created. WebbThe first argument is that of the perfect supercell to subtract residual forces --fmax FMAX Maximum frequency used for DOS or moment calculation --fmin FMIN Minimum frequency used for DOS or moment calculation --fpitch FPITCH Frequency pitch used for DOS or moment calculation --gc, --gamma-center Set mesh as Gamma center --gv, --group … randall kirby texas
How to use hiphive package to calculate phonon ... - ResearchGate
Webbhiphive Issues #456 Closed Open Issue created Jan 06, 2024by Paul Erhart@erhartOwner MD tutorial script fails randomly Summary The MD tutorial script that is part of the temperature-dependent phonon example (3a_run_fcp_md.py) is run as part of the weekly tests. Sometimes it passes (example), sometimes it doesn't (example). Webb11 apr. 2024 · Hello, I have performed phonon dispersion for orthorhombic cells using vasp DFPT and phonopy. I have used 221 supercells with 80 atoms, Kpoints 444. I got imaginary frequencies for example as attached. However, it is very small for systems 2-3 around gamma but for system1 it spreads over all points. Webb13 maj 2024 · hiphive Issues #389 An error occurred while fetching the assigned iteration of the selected issue. Closed Issue created 3 years ago by Yuan Yan The big different phono dispersion between Hiphive and phonopy Dear all: I am trying to use Hiphive for phono dispersion. I used both Hiphive and phonopy. randall kitchens tewkesbury