My unit cell is not neutral. Why is that?

Posted In Modeling
  • Keshav Singh 7 months ago

    I want to optimize the unit cell of a molecule crystal. My calculation program require factional coordinates of the system which I extract from the cif file of the moleculeer crystal. However, when I try to optimize, my calculation program always says that my unit cell is not neutral even though my crystal is neutral. Why is that and how to rectify this error

  • Materials Square 7 months ago

    Could you upload your input script, and the crash message?

    If you performed that on the Materials Square, please let me know your work ID.

    If you agree, our team will check your data.

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