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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
