[QE-users] Initializing triplet state from OCCUPATIONS = input

[Nicola Marzari]

On 19/08/2019 17:09, Brendan Smith wrote:
> Hello again QE experts,
> 
> Thank you for your replies, Giuseppe and Nicola.
> 
> I am afraid that there is some misunderstanding. My structure is not a 
> gaseous CN- atom. It is supposed to be a NV- center in bulk diamond. My 
> structure is a crystalline solid. In lieu of this, is it possible for 
> you all to still comment on my input file? How does it look? Are there 
> anything that strike you all as being grossly incorrect?


Point taken :-) !

Francesco Libbi, from my group, will contact you - he has been working 
on that.

			nicola


-- 
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project