[Wien] radial mesh for total energy

Don't play with a parameter if it is not in w2web. All "relevant" parameters can be changed in w2web, others should usually be kept fixed. Am 25.09.2011 23:38, schrieb Yundi Quan: > How many radial mesh points (i.e. npt) should be calculated so as to get a > very accurate total energy. The compo

[Wien] radial mesh for total energy

The default mesh is more than good enough. Other parameters such as the k-point sampling, RKMAX and the functional (i.e. systematic errors in total energy) are much, much more important. On Sep 26, 2011 5:15 AM, "Yundi Quan" wrote: > I heard that in order to get a correct total energy, I need to s

[Wien] radial mesh for total energy

I heard that in order to get a correct total energy, I need to set up correct radial mesh. Yundi On Sun, Sep 25, 2011 at 11:37 PM, Peter Blaha wrote: > Don't play with a parameter if it is not in w2web. > > All "relevant" parameters can be changed in w2web, others should usually > be kept fixed

[Wien] radial mesh for total energy

How many radial mesh points (i.e. npt) should be calculated so as to get a very accurate total energy. The compound I'm calculating has oxygen atoms, lanthanide and nickel and iron. Yundi -- next part -- An HTML attachment was scrubbed... URL: