[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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