For now, we do not have a systematic way to determine the minimum system size and maximum cooling rate that yield converged structural properties.
This makes it unclear whether results are artifacts of finite-size effects or insufficient equilibration.
PS: We have workflows to perform tasks at a specific cooling rate or system size, so, in an ideal situation, a user can and should do that. However, to make things easier for users, we should create a workflow to run this matrix.
For now, we do not have a systematic way to determine the minimum system size and maximum cooling rate that yield converged structural properties.
This makes it unclear whether results are artifacts of finite-size effects or insufficient equilibration.
PS: We have workflows to perform tasks at a specific cooling rate or system size, so, in an ideal situation, a user can and should do that. However, to make things easier for users, we should create a workflow to run this matrix.