Re: [Wien] Berrypi & w2w

t 24, 2020 16:17 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Berrypi & w2w Technically, it should work even with 1x1x1 mesh. The loop is closed in k space through periodic boundary conditions. For a surface, x1 mesh in the perpendicular direction should be suf

Re: [Wien] Berrypi & w2w

, August 24, 2020 14:47 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Berrypi & w2w I'd guess that for an insulator this is not a problem. It would be problematic for metals, but berrypi is not for metals anyway. Am 24.08.2020 um 19:52 schrieb Laurence Marks: > Does anyone know if

Re: [Wien] Berrypi & w2w

I'd guess that for an insulator this is not a problem. It would be problematic for metals, but berrypi is not for metals anyway. Am 24.08.2020 um 19:52 schrieb Laurence Marks: Does anyone know if berrypi /w2w require a 3D k-mesh, e.g. what will happen with a surface calculation where along the

[Wien] Berrypi & w2w

Does anyone know if berrypi /w2w require a 3D k-mesh, e.g. what will happen with a surface calculation where along the long direction there is only one k-point? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu