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Is it possible to run self-consistent phonon calculations up to 3rd order FCs when MODE=SCPH and RELAX_STR = 2 in anphon, i.e., relaxing cell size and atoms? The 4th order calculations require a substantial number of displacements and I am hoping to avoid it if possible.
This discussion was converted from issue #314 on July 03, 2026 16:07.
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Hi,
Is it possible to run self-consistent phonon calculations up to 3rd order FCs when MODE=SCPH and RELAX_STR = 2 in anphon, i.e., relaxing cell size and atoms? The 4th order calculations require a substantial number of displacements and I am hoping to avoid it if possible.
Thanks,
Vahid
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