[Wien] Force at the atoms
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.ac.be
Mon Feb 9 13:58:30 CET 2004
> The forces at the atoms in case.scf.mini is around 1.0 now, I think
> it is good enough and want to stop the Minimization, so where can I
> change the convergent conditions to stop the Minimization
> calculations?
Do "min_lapw -h" and you'll see that you can put a file .minstop in
your case directory, after which mini will stop once the current
scf-cycle has converged.
NOTE FOR THE AUTHORS: apparantly the UG does not mention this
information explicitely (it is only there in the screenshot of
"min_lapw -h"). Maybe worth to add an explicit sentence?
Stefaan
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