WebApr 28, 2011 · If your purpose is to calculate > thermal properties at specific temperature, at 1000 K for example, it > seems to me a good idea to think about the amplitude of vibration at > that temperature, e.g., 1000 K. Then, obtained properties calculated > from dynamic matrix would be better than those obtained from > displacement for 10 K, since ... WebMar 16, 2024 · Dear experts, using phonopy-qha, I always get the warning Warning: thermal_properties-3.yaml has imaginary modes even in cases where band.yaml does not list any negative frequencies. I checked the number of modes and integrated modes for this file and they agree (see attached). So why/how is phonopy-qha detecting imaginary modes?
Thermal properties - Inorganic Materials Modelling - Aalto
WebMar 29, 2024 · I use phonopy again to calculate the thermal properties: phonopy -t --tmax 6000 mesh.conf --tmin 0 This command failed to generate the thermal_properties.yaml … Webby converting broadband sunlight to narrow-band thermal radiation tuned for a photovoltaic cell. A direct comparison of the operation of a photovoltaic with and without a spectral … tschopp christian
Systematic investigations of the electron, phonon, elastic …
WebAug 3, 2024 · Some thermal properties, such as heat capacity and entropy, can be calculated from the harmonic phonon dispersions. The formulas Phonopy uses for calculating the … WebThis section of the tutorial demonstrates how an existing FCP can be employed in conjunction with phonopy to analyze the thermal properties of a material in the harmonic … WebOct 17, 2024 · And I was looking for an in-built plotting function for the thermal displacements. In phonopy-API i found something regarding this but couldn't succeeded in plotting. However, now i could able parse the yaml file and write the two column file for plotting. But this is like going around. So i thought I could ask the forum. philly transit bus company