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[lammps-users] Discrepancy in elastic constant calculation
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[lammps-users] Discrepancy in elastic constant calculation


From: "Khourshaei Shar, Ali" <akhoursh@...6666...>
Date: Mon, 21 May 2018 17:55:28 +0000

Dear LAMMPS users,


For my ceramic system, when I calculate Elastic constants using the proposed code in 0 temperature in LAMMPS examples, I find that all of the elastic components except C33 are in good agreement with Experimental data. Any probable explanation for it please? For a better understanding, C33 should be 500GPa. But I obtained it as 2345GPa !!!

Thanks,

Ali