You are fundamentally misunderstanding what is taking place. You should not be worried that the forces appear to be increasing. Please read *Mixing for Dummies* carefully. Then read it a second time. Don't fiddle with case.inM, the program almost certainly is doing a good job.
In DFT the energy is only variational at the final, converged density, before then what Wien2k reports may be higher or lower than the true energy. Also the forces are only accurate at the final converged density, not before. THis is not standard optimization when you are always improving, it is much more subtle. On Sat, Mar 9, 2024 at 1:27 AM delamora <delam...@unam.mx> wrote: > Dear WIEN2k community > I am trying to add atoms on top of graphene. > Since it is a weak bond I need to use Non Local Van der Waals functional > so I add > Grafeno-M.innlvdw > and run > nohup run -p -nlvdw -NI & > and then > nohup run -p -nlvdw -NI -min -fc 1 & > What happens is that the forces start to increase, so I run > nohup run -p -nlvdw -NI & > and when I run > nohup run -p -nlvdw -NI -min -fc 1 & > the forces are small again, but they increase again, and so on. > Is there a way so that the forces do not increase? > Should I modify > Grafeno-M.inM > > Saludos > > Pablo > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Professor Laurence Marks (Laurie) Northwestern University Webpage <http://www.numis.northwestern.edu> and Google Scholar link <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en> "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi
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