The doc page for the minimization styles explains what
they mean. There is no “science” to the choice of these
params - they just affect the tolerance of how accurately
you want to minimize.
Steve
The doc page for the minimization styles explains what
they mean. There is no "science" to the choice of these
params - they just affect the tolerance of how accurately
you want to minimize.Steve
Hello users,****
** **
I’d like to ask a question about energy minimization issue which I cannot
find exact solution of my problem in the archieve.
The archives is filled with loads of Q's and A's regarding this topic. You
will realize that along with the etol/ftol values, the potential you are
using also plays an imp. role.
What is the selection criteria of etol, ftol, maxiter and maxeval?
That depends on your system. You yourself have to decide on the values. You
can try a smaller system and then scale up the concept to your desired
simulation. The physics is better understood by you than the machine, so
its up to you to decide. Generally, values of 1e-6 are good to start with.
I realized ones using default values of manual but as much as I understand
they can affect the results or are they arbitrary?****
No. They will surely affect the results. Unappropriate values-->
Unappropriately minimized system--> Unappropriate results.
Sagar