Hi. You can use molecular dynamics. Could you post your fdf and pseudopotantial files?
RAHUL SURESH <[email protected]>, 8 Oca 2020 Çar, 00:00 tarihinde şunu yazdı: > Hi > On optimizing a geometry, after 50 steps, i get the notification that scf > is not converged. What can be done now to get the relaxed structure? > > Another clarification, Is there any tool to final structure from Siesta? > > Thank you > -- > *Regards,* > *Rahul * > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
