Dear Professor Giannozzi,
Thank you very much for your help, indeed the spinsq routine does what I
need (and testing it within CP gives me good values for ). If it is
not too much to ask, what would be your best quick guess as to where the
routine could be interfaced with PWSCF without too much
There is a simple routine in CP that estimates the amount of "spin
contamination": CPV/src/spinsq.f90. Hope this helps (but I am not sure it
will!)
Paolo
On Sun, Jul 26, 2020 at 8:36 AM Christoph Wolf
wrote:
> Dear all,
>
> I am navigating in circles here, I hope someone can "kick" me in the
Dear all,
I am navigating in circles here, I hope someone can "kick" me in the right
direction ;)
When estimating the "spin-contamination" literature (e.g. JP Malrieu, Chem
Rev 2014, 114, 429 ff) mentions that the degree of contamination is
estimated by the deviation of and from their ideal
