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Wish List - Tool "bandstrlab": Wish #479


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Michael Povolotskyi

non-cubic materials

NEMO5 can simulate non-cubic materials. Can they be added to the tool? I understand that requires a more general k-space visualizer, but we have a tool just for this.

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  1. Samik Mukherjee

    Hi Michael, I am not sure if it is wise to add additional complexity. Would you instead like to add those features where the tool already has The crystal structure is currently shown in pdb format and I can output crystal structure of Carbon such as in Crystal Viewer. If you can output 3D E-k in pdb or vtk or in such format for which rappture can directly cosume and output then I can output it easily. Otherwise that would require that rappture “Cloud plots” be generated like for electron density in self consistent calculation. Although I have a general code to create could plots of format (x,y,z,f(x,y,z)) to do (kx,ky,kz,f(kx,ky,kz) ; however these plots takes a long time 30s even for a small set of points (x,y,z) about 10-20. This is not scalable to huge number of points kx,ky,kz to generate for any structure. I am not sure if I understand this request correctly. We can perhaps discuss in person. Regards, Samik

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