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Figure 3
Comparison of the wall time taken to run the calculate_qpoint_phonon_modes interpolation function in Euphonic against the phonon_calculate function in CASTEP for 25 000 Q-points for different materials and numbers of processors. Scatter points show the wall time taken to run the serial Python version of calculate_qpoint_phonon_modes. Details of the hardware are given in Section 4.1[link].

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 55| Part 6| December 2022| Pages 1689-1703
https://doi.org/10.1107/S1600576722009256
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