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Suraj Suraj

Can one calculate rumpling in MIT Atomic-Scale Modeling Toolkit? If yes how to calculate it?

I am trying to calculate rumpling factor but am not sure how to extract the atomic displacement from DFT. Can we do such calculations with DFT or do I need to use a different method to do so?

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    David A Strubbe

    I am not familiar with the rumpling factor is, but if it is a function of the atomic coordinates, then yes you can easily obtain those from the output of SIESTA or Quantum ESPRESSO in a DFT relaxation, and calculate this quantity.

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      Suraj Suraj

      Dear David,

      I have been trying to do the same with BTO and PZT in MIT Atomic-Scale Modeling Toolkit but the solution is not converging for "variable cell relaxation" in "DFT for solids and 2D material" program. Is it feasible to simulate a terniary and quarternary compound in this kit

      Regards

      Suraj

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        David A Strubbe

        Yes there is no restriction about the number of types of atom in the structure. You should look at Quantum ESPRESSO documentation for how to resolve any issues about relaxation convergence.

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