Hi Shamili,

I do not know the specifics of what you are doing, but I can recommend:

1. Reduce the maximum ionic displacement allowed in your relaxation. I believe that parameter is "trust_radius_max" in Quantum Espresso.

2. If your self-consistent electronic calculation is not converging properly then you should lower the mixing between the updated solution and the previous solution. I think the parameter is "mixing_beta" in Quantum Espresso.

3. You can also try lowering the tolerance on the self-consistent calculations to ensure that more accurate forces are being calculated.

Thank you Adib Samin

I will try that

Hi Adib Samin ,

trust_radius_max can be used only in the case of bfgs, i am using damp method

you will do convergence tests for ecut? and also And k-points sample

Regards

Yes I did convergence tests for ecut, and also k-points, I had no problem in that, but after convergence test, and scf, vc-relax is not getting converged, it is saying maximum iterations reached, i increased number of steps too, still not getting converged Shaida Anwer Kakil

Shamili Gnanadoss you should try changing Mixing_mode and mixing_beta

Yes I tried changing mixing_mode and mixing_beta too, still it didn't work Shaida Anwer Kakil