j-projected DOS

Anton F.
2012-08-22
2013-11-08
  • Anton F.

    Anton F. - 2012-08-22

    Dear Elk developers!

    I have a suggestion for future Elk releases - to add a feature of calculating densities of states not only for different l,m and s but for different j, which is appropriate quantum number when one deals with a compound with coupling closer to jj-type rather than LS-type, e.g. in actinides. Such a feature has been already implemented in Exciting v. 151 (thanks to Francesco Cricchio who kindly sent me this version earlier). But now the calculation of DOS in Elk is parallelized via OpenMP, which is very useful, whereas in this rather old version of Exciting it is not, of course. So I think it would be useful if e.g. there would be some key in elk.in to tell the code in which basis to project DOS – l,m,s or j.
    Thanks in advance,
    Anton F.

     
  • John Kay Dewhurst

    Hi Anton,

    I'll take a look at adding this for the next release.

    Cheers,
    Kay.

     

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