Dear all,
I am using the svsl code to compute the spring parameters for the transferable force constants.
I want to know how can I plot the relationship between the calculated force constants versus the fitted ones, when the -pc concentration dependence option is used.
Thank you very much.
Yi Wang
Nanjing University of Sci. & Tech., China
Sorry, I don’t have an easy automatic way to do this.
For plotting purposes, you could always keep structures at one composition at the time (while "turning off" structures at other compositions by renaming the vol_* subdirectories to off_vol_*). Then you run fitsvsl without composition-dependence.
If you feel like implementing a better solution, the relevant piece of code to edit can be found in fitsvsl.c++ after the line:
ofstream file("fitsvsl.gnu");If you just want to assess the quality of the fit, you can also look in the fitsvsl,log file.