Starting new run from previous step

[sbembenek]

I want to setup a new calculation starting with my last geometry. It’s easy enough to input the last set of coordinates, but the density convergence still needs to be performed again. Is there a way to save this information as well, so that I can start at exactly where I left off previously?

[jmisiewicz]

It sounds like this is what you’re looking for?

[sbembenek]

Thanks!

So if I use:

wfn.to_file('my_wfn')

This will write it once at the end of the run?

And then upon starting the next run:

energy('scf', restart_file='my_wfn')

Will start the calculation from that input wfn – yes?

thanks again!

[jmisiewicz]

Yes, that’s expected behavior.

If that doesn’t happen, let me know.