Hello everyone,
I am trying to relax the structure of the compound HoMnO3.
The scf run converged in 27 iterations but the relax run does not converge
and keeps on oscillating in scf accuracy.
Why is this happening ? Is it because of the pseudopotentials ?
I am new to quantum espresso. Please gi
Hello everyone,
I am trying to relax the structure of the compound HoMnO3.
The scf run converged in 27 iterations but the relax run does not converge
and keeps on oscillating in scf accuracy.
Why is this happening ? Is it because of the pseudopotentials ?
I am new to quantum espresso. Please gi