Dear users,
I hope this email finds you well. The main reason for writing this mail is to ask you about how the elastic constant values should decrease with the temperature. but, I find it increasing in my case for HCP crystal structure. Please give your opinion on this.
Thanking you
saurav singh
Dear users,
I am using the example script for the same, the values of elastic constants with respect to temperature should be decreases but I am getting increment for few elastic constants like C33,C12,C13.
Elastic constants at finite temperature are very sensitive to the amount of statistical sampling. You should start interpreting this type of data only after making sure that everything you’re seeing is statistically significant.
Giacomo