enthalpy old = -264.9902566026 Ry enthalpy new = -264.9902565846 Ry
You enthalpy oscillates between two values that differ by 1.8e-8, which is really a tiny difference. If you put the total energy threshold this small, it is too small.
If the relax does not converge because pressure stays high, try to stop it and restart from the last cell and coordinates because, which will use a slightly different effective ctoff and may cure thhis problem
kind regards -- Lorenzo Paulatto - Paris _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
