Dear Alejandro,
Changing ionic relaxation steps of scf steps won't help if you are far from
convergence. Your system has convergence problem. So you need to change the
parameters which have effect on convergence. You can decrease the mixing
parameter beta, or play with smearing. They may help you
Hello,
In my relaxation calculation, my job always finishes with the following
lines:
The maximum number of steps has been reached.
End of BFGS Geometry Optimization
Begin final coordinates
...
--
To remedy this, I changed nstep to and electron_maxstep to 999 in
