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
Hi. You can use molecular dynamics. Could you post your fdf and
pseudopotantial files?
RAHUL SURESH , 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?
