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How to change cutoff and displacement when using NEP potential to calculate phonon dispersion?

Open BianTieyuan opened this issue 8 months ago • 3 comments

Hi,

I noticed that in GPUMD tutorial. The cutoff and displacement can be changed in compute_phonon keyword of run.in. However I did not see how to change this in mdapy phonon calculation tutorial (https://mdapy.readthedocs.io/en/latest/gettingstarted/calculate_phonon.html)? Is there any method to revise the paramters in phonon calculations?

Tieyuan

BianTieyuan avatar Jun 06 '24 12:06 BianTieyuan