k-point convergence for non-cillinear calculations
Posted: Wed Oct 21, 2009 9:28 am
Hello people,
I'm running some pretty large non-collinear calculations that previously I had run as collinear calculations. For the collinear case I checked k-point convergence. For the non-collinear case this is a bit difficult, as the computational requirements are heavier. Can anyone tell me if this is even necessary? If a k-point sampling was sufficient to converge energy differences between collinear systems, is there any chance you would need more k-points for non-collinear calculations of the same systems?
I'm running some pretty large non-collinear calculations that previously I had run as collinear calculations. For the collinear case I checked k-point convergence. For the non-collinear case this is a bit difficult, as the computational requirements are heavier. Can anyone tell me if this is even necessary? If a k-point sampling was sufficient to converge energy differences between collinear systems, is there any chance you would need more k-points for non-collinear calculations of the same systems?