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Can someone please share with me a method to compute the elastic constants of the unit cell and doped supercell of a material?

In my calculation I use Quantum ESPRESSO. And I already tried Thermo_pw, it works fine for the unit cell but for the doped supercell it fails and I get the message:

MPI_ABORT was invoked on rank 28 in communicator MPI_COMM_WORLD
with errorcode 2.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
-------------------------------------------------------------------------```
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  • $\begingroup$ I am afraid this message tells us almost nothing. MPI_Abort is called to exit the program when an error is found. Is there no other error reported in the output? $\endgroup$
    – Ian Bush
    Commented Sep 30, 2023 at 14:16

1 Answer 1

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There is new tool called ElasTool. It is a Python-based toolkit for computing the second-order elastic constants (SOECs) and mechanical properties of crystal systems. It is designed to integrate with VASP and can be interfaced with other DFT packages also. For more details check out the paper.

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