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
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