Gulp multiple structure fitting

GULP
1

I am trying to fit 5 phases of a binary oxide (hafnium) with Morse-Lenard potential. I already have the potential parameters from literature, but I am trying to fit spring, and charge of core and accordingly shell. Phases are: ferroelectric, cubic, tetragonal, monoclinic, and ortho-pnma.

I have been doing many trials, but all generate errors or strange results after the fit. O spring after the fit becomes very large in the order of 5000000. I really need help if any can help and check the input file with me if possible.

2

I’m afraid this sounds like something that isn’t a software issue, but a science one. Attempts at fitting often blow up or give odd results - this is just an indication that there is something wrong with the model you are trying to fit or insufficient data to constrain the parameters. The solution is usually to go back to the underlying physics and think about what might be wrong with the model. Fitting can be a complicated and tricky process.

1 Like
3

Thank you