Automated lattice dynamics with iFit, using ASE, PhonoPy, VASP and more...

Orateur : E. FARHI (ILL, Grenoble)

I will present an automated infrastructure aimed at computing lattice dynamics in the harmonic approximation. The infrastructure uses ASE and PhonoPy in the background, and allows to choose a DFT code with e.g. VASP, ABINIT, QuantumEspresso, GPAW, Elk, ... The infrastructure can be installed on any multi-cpu machine, and can be used as a Cloud service. The aim of such a service is to provide a high throughput calculation service for everyone to use, especially for non-experts, in view to investigate and plan experiments. The infrastructure only requires an initial crystal structure, and generates force constants, 4D S(q,w) phonon dispersion curves, vDOS (total and partials), ...

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