How to calculate the elastic tensor of a crystal structure? - Materials Square

How to calculate the elastic tensor of a crystal structure?

Posted In DFT (Quantum Espresso)
  • Sterling Baird 1 year ago

    Looking for something as close as possible to Materials Project elastic moduli (specifically bulk modulus). E.g.

  • 유맑음 1 year ago

    Hello. Thank you for your attention to Materials Square.

    You can use LAMMPS module for that.


    1. First, you can import the mp-723 using the 'Database' menu.

    2. Then, convert the primitive cell to the conventional one by using this menu.

    3. Add a new 'LAMMPS (EOS)' or 'LAMMPS (Tensile Test)' module.

    From the LAMMPS (EOS) module, you can obtain the bulk modulus.

    And from the LAMMPS (Tensile Test) module, you can get the stress-strain curve.


    I'll send you the screen capture if you send us a message using the Channel (Chat) button.

    Please let me know if you have further questions.



  • Sterling Baird 1 year ago

    Hi, thanks for the response! Is this DFT-calculated bulk modulus? I thought that normally bulk modulus would need to be calculated from the elastic tensor, which requires many different individual DFT calculations.

  • Sterling Baird 1 year ago

    Also, when I try to run DB and Dreiding, DB has no supported force field and Dreiding says "Server error Please contact customer support" when I click "Start Job!"

  • Sterling Baird 1 year ago

    Asking again, is it possible to calculate a *DFT* based elastic tensor using materials square, similar to the *DFT* calculated elastic tensors on materials project?

  • 유맑음 1 year ago

    Hello, Good morning.


    The LAMMPS package is for MD simulation.

    To calculate the bulk modulus using DFT methodology, please refer to the following post.


    Thank you.


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