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dipc-cc / hubbard

Python tools for mean-field Hubbard models
https://dipc-cc.github.io/hubbard/
GNU Lesser General Public License v3.0
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How to generate the molecular geometry in .xv format? #129

Closed lidonglin12 closed 1 year ago

lidonglin12 commented 1 year ago

How to generate the molecular geometry in .xv format?

tfrederiksen commented 1 year ago

One possibility is to build your geometry with sisl, then you can export it in one of the many available formats, geom.write('molecule.XV), geom.write('molecule.xyx), etc.

You can also convert between different formats from the command line, eg. sgeom input.xyz output.XV.

Note that the .XV format (native to SIESTA) is just one way to feed a geometry to hubbard, but you can do it in many other ways.

lidonglin12 commented 1 year ago

Thank you very much. I will try it.

lidonglin12 commented 1 year ago

One possibility is to build your geometry with sisl, then you can export it in one of the many available formats, geom.write('molecule.XV), geom.write('molecule.xyx), etc.

You can also convert between different formats from the command line, eg. sgeom input.xyz output.XV.

Note that the .XV format (native to SIESTA) is just one way to feed a geometry to hubbard, but you can do it in many other ways.

Thank you very much. I will try it.

tfrederiksen commented 1 year ago

You're welcome. I'll close the issue for now.