[QE-users] bfgs failed after 25 scf cycles and 23 bfgs steps, convergence not achieved

[Paolo Giannozzi]

On 26/04/2025 10:02, Barsha Pal wrote:

>       Energy error            =      3.4E-09 Ry
>       Gradient error          =      4.0E-05 Ry/Bohr
>       Cell gradient error     =      2.8E-03 kbar

these values are already exceedingly small. There is no point in pushing 
the optimization further in my opinion.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216