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Published 20 hours ago • verified publisher icon zerothi

Create an IPython siesta analysis tutorial

Open zerothi opened this issue 6 years ago • 3 comments

  • [x] molecule analysis
  • [x] non polarised (k)
  • [x] polarised (k)
  • [ ] non-colinear (k)
  • [ ] spin-orbit (k)
  • [ ] grid handling
  • [ ] wavefunctions
  • [ ] integration of stuff

zerothi avatar Feb 27 '18 14:02 zerothi

What would be nice to showcase the analysis off?

zerothi avatar Feb 27 '18 14:02 zerothi

The first two are completed.

zerothi avatar Jun 05 '18 10:06 zerothi

I think the polarized calculation is not needed. The only thing required is to add spin=0|1 here and there...

zerothi avatar Jun 07 '18 19:06 zerothi