Hi Rahul, This is a too generic complain. A first advice can be just to increase the SCF convergence steps to a greater value, 100, 150. A second advice is to check your structure (if it is well designed, if it is from a CIF, etc.), other parameters that can affect the SCF convergence (mesh cutoff, etc.).
About your second question, do you mean if there is a tool to visualize the final structure? If yes, you can use the tool "xv2xsf" that convert the output file XV (that have the structure) to XSF format (that can visualized using XCrySDen (http://www.xcrysden.org/). The xv2xsf is under SIESTA folder inside Util/Contrib/APostnikov. []'s, Camps On Tue, Jan 7, 2020 at 6:01 PM RAHUL SURESH <[email protected]> wrote: > 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/)
