[QE-users] How to calculate water molecule energy at large cell size?

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Hello,

My question is how to calculate scf energy of water molecule in large cell size of 12 angstrom. The energy cutoff is at 160 ry. The  dft method I used is scan. Mixing_beta=0.1 and diagonalization = 'cg’.  When the cell size is beyond 16 bohr the program reported ‘too many bands are not converged and estimated scf accuracy is too large.

I’m wondering if there is any other options I can add in my input to make scf energy converged for water molecule in large box?

Thanks,
Jing
University of delaware
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