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 _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
