[Pw_forum] R: Re: Error in routine calbec

Carlo Motta MOTTAC at tcd.ie
Tue Nov 4 13:18:40 CET 2014


>Are hybrid functionals allowed with noncollinear magnetism / 
>spin-orbit interactions? I am not sure

I am not sure...  I haven't found any contraindication..
However, it seems that if I want to do calculations with Pb, I am forced to set
  lspinorb  = .true.,
  noncolin  = .true.,
otherwise I get errors.

Carlo



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