Dear all, Let I am performing calculation for silicon. I performed convergence test for no.of k points with the scf calculation and found that no. of k points as 4 4 4 0 0 0. *Question:For nscf calculation the no. of k points has to be doubled or not ?. That is: 8 8 8 0 0 0.* For nscf calculation too, if we need to optimize the no. of k points , then there is no point in optimization of k points for scf calculation. We can straight away optimize the k points in nscf calculation itself. Because to my knowledge all the convergence and optimization has to be performed with self consistent field (scf) calculation. After optimization only we do nscf calculation. With thanks, Singaravelan T R
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
