[Pw_forum] Force is fluctuating for water system

[Lorenzo Paulatto]

On 19/12/17 04:46, Narendranath Ghosh wrote:
> I am relaxing a system of 128 water molecule with extra electron.The 
> force is fluctuating even after bfgs steps   =  48.

Dear Narendranath,
your system has almost 400 degrees of freedom, it will take the same 
order of magnitude of BFGS steps to find the minimum.

kinds regards


-- 
Lorenzo Paulatto - Paris