Hello Mustafa Kaya

There are a few things we have to make clear. What system you want to study? As I opened you input in a visual app for Quantum ESPRESSO, what I get is this image attached. There is only one Sc atom in your unit cell. So, could you show what is the structure you wanted to study?

Nothing will go right if your system is not correctly defined. Let me help to make a correct input for your case, and then the optimization can be done.

Best regards,

Ricardo Tadeu

Thanks for your help,

I learned that the error is not an error.

Energy error is just a difference between optimization steps.

Hello Mustafa Kaya

I saw your other question:

https://www.researchgate.net/post/Quantum_espresso_Single_atom_optimization_calculation_not_converging

Then I understood you wanted to do a calculation with a single atom. Do with Scandium the same we did with Vanadium in the answers we provided.

Feel free to ask more if you need help.