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[lammps-users] Question in Example/ELASTIC_T
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[lammps-users] Question in Example/ELASTIC_T


From: Ninad Bhat <bhat.ninadmb@...24...>
Date: Fri, 20 Oct 2017 23:49:56 +0530


Hi,

Line 5 inĀ  https://github.com/lammps/lammps/blob/master/examples/ELASTIC_T/init.mod states the value of elastic constant should not depend on the variable "up".

I tried using different values for "up" and got the following values

  1. up = 2.0e-4 --> Elastic Constant C11all = 133.612 GPa
  2. up = 2.0e-4 --> Elastic Constant C11all = 359.269 GPa
  3. up = 2.0e-6 --> Elastic Constant C11all = 22932.335 GPa

It is stated in file in.elastic

It is also important to verify that the MD sampling of stress components is generating accurate statistical averages.

One indication of this is that the elastic constants are insensitive to the choice of the variable ${up} in init.mod.

Just wanted to verify is the script is valid even for the given example of Si.

Thanks,
Ninad.