shankar1729/jdftx

Feature request: Forces based convergence

Opened this issue · 2 comments

ColinBundschu commented

In addition to the standard convergence criteria, would it be possible to specify a threshold for the maximum allowable amount of force on a single atom during ionic relaxation?

shankar1729 commented

This was already added recently for BEAST-DB production calculations: add maxThreshold yes to ionic-minimize or lattice-minimize, which will switch the reported grad_K to grad_max. The value of knormThreshold then gets applied to max force instead of rms. (I haven't yet updated the web docs: I will do this with a new release that's overdue at this point.)

  • 🚀1
shankar1729 commented

Please confirm if the existing code works correctly for your use case and close this issue. The documentation is now updated on https://jdftx.org/CommandIonicMinimize.html (see flag maxThreshold).

  • 👍1