I've run a typical 'scf' calculation for a specific hexagonal crystal lattice. However, the convergence hasn't been obtained even after the 100 iterations arbitrarily generated by the system. How do I increase the number of iterations till I achieve convergence to obtain the consequent bands?
I am not QE user, but i can help you as a regular Material studio (Castep, Dmol3) user.
1. you should increase the number of the iteration step. If you start at very different initial geometry from the final one, it takes much more computational time to reach equilibrium geometry.
2. I advice you to determine suitable functional which fits well with your system.
3. Did you take into account occupancy? If you work on occupancy especially fot he metallic systems, you need maybe to use extra population values.
4. If your system is magnetic, you should perform spin-polarized calculations.
Best regards
Sai Manohar
use that command in the electrons section:
electron_maxstep = N,
where N is the number of scf steps you want.