Questions and Answers

0 Like 0 Dislike


Error while running the potential fitting algorithm

Hi Yunxing,

Thank you for a nice talk.

I am new in the field and going through your tutorial. When trying to rerun the potential_fittign in my local machine for Mo, I ran into following error.

describer = BispectrumCoefficients(cutoff=4.6, twojmax=6, element_profile=element_profile, quadratic=False, pot_fit=True, include_stress=False )
TypeError: __init__() missing 1 required positional argument: 'rcutfac'

Would it be possible to comment on what's the error means and suggest way to solve it, please.

Thank you.




Report abuse

1 Responses

  1. 0 Like 0 Dislike


    "cutoff" should be replaced with rcutfac in the following command.

    describer = BispectrumCoefficients(cutoff=4.6..

    so that it reads as
    describer = BispectrumCoefficients(rcutfac=4.6..



    Reply Report abuse

    Please login to answer the question.