[QE-users] Relax caculation not completed

[Lorenzo Paulatto]

On 09/29/2018 05:43 AM, Gui Wei wrote:
>      nat=127,
>...
> 46-9768.41728
> 47-9768.41754
> 48-9768.41781

You have hundred of degrees of freedom an no symmetry, it is normal that 
it takes hundred of SCF cycles to converge. You also have tightened the 
force and energy threshold, which for sure won't make it faster.

kind regards

-- 
Lorenzo Paulatto - Paris