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COFs #41

Open Eniva13 opened 2 years ago

Eniva13 commented 2 years ago

Hi, I'm having some problems trying to run dftb+ for COFs. The SCC always failed to converge at different steps. And I was wondering is there any problems with my input code. COFs.txt

aradi commented 2 years ago

Your structure seems to be very strange, with a lot of unbound atoms in it. Are you sure, the geometry is correct?

By the way, even that strange geometry can be converged with some electronic temperature (which is usually need, if HOMO and LUMO are very close to each other):

  Filling = Fermi {
    Temperature [K] = 100
  }

With that settings, I managed to converge the electronic structure of your geometry in 70 SCC steps (by using the default Broyden mixer). Still, I think your structure is unphysical, so it is questionable, whether the relaxation will lead to anything meaningful.