You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
I calculated free energies for 2 element melts with different concentrations, including the end points, i.e. 0 and 100% of element A.
For convenience I thought I could simply use the same input file, but I noticed that at 100% of the second Element the result is wrong.
My guess is that this is related to the calculated concentration which does not state [0, 1] but just [1].
I assume this leads to the wrong mass being used for the reference phase and therefore wrong initial values, or something similar, since f over T plots look close to parallel, but start from completely different values.
TLDR: Using input files for 2 elements with structures of concentration [0,1] leads to wrong results.
The text was updated successfully, but these errors were encountered:
I calculated free energies for 2 element melts with different concentrations, including the end points, i.e. 0 and 100% of element A.
For convenience I thought I could simply use the same input file, but I noticed that at 100% of the second Element the result is wrong.
My guess is that this is related to the calculated concentration which does not state [0, 1] but just [1].
I assume this leads to the wrong mass being used for the reference phase and therefore wrong initial values, or something similar, since f over T plots look close to parallel, but start from completely different values.
TLDR: Using input files for 2 elements with structures of concentration [0,1] leads to wrong results.
The text was updated successfully, but these errors were encountered: