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Re: [abinit-forum] Problem, structure optimization of cdse


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  • From: "J. J. Ramsey" <jjr19@uakron.edu>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Problem, structure optimization of cdse
  • Date: Fri, 1 Aug 2008 10:46:18 -0700 (PDT)

----- Original Message ----
I am trying to reproduce the absorption spectra  of small  size  [CdSe]n
clusters using TDDFT as described in PRB 65, 033311. I optimized CdSe in a
big box with pwscf and I got desired bond length(as given in PRB 74, 205435) 
----- End Original Message ----

Ok, that makes sense.
I'd suggest trying the HGH potentials and the LDA FHI pseudopotentials, just
to see if they give different results. That will at least tell you if you are
dealing with a problem specific to your pseudopotentials or something else.






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