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roudn values for `NPTThermostat` #235

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PythonFZ opened this issue Nov 15, 2023 · 0 comments

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PythonFZ commented Nov 15, 2023

pfactor: 54.27299976036698
    pressure: 6.324209121801212e-07
    temperature: 300
    tetragonal_strain: true
    time_step: 1.0
    ttime: 2.455673697116016

apparently, these have numerical issues

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