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

[Giuseppe Mattioli]

Dear Jing
When reporting errors you should also share the whole input file.  
Otherwise nobody will be able to help you.
HTH
Giuseppe

? ?? <alingjing at outlook.com> ha scritto:

> 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



GIUSEPPE MATTIOLI
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