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[abinit-forum] indexing of cg coefficients


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  • From: <asorini@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] indexing of cg coefficients
  • Date: Wed, 3 Jun 2009 08:40:53 +0200 (CEST)

Hello Forum,

I am interested in obtaining the reciprocal lattice expansion coefficients
(often denoted as C_{nk}(\vec G) in TeX) of the periodic part of the Bloch
functions computed in ABINIT. If I understand correctly the collection of
these
coefficients for each band and k-point and reciprocal plane wave is what is
written to the _WFK file. Internally it looks like these coefficients for each
k-point are contained in an array cg(2,1:mcg). But I am having trouble
understanding the indexing and relating the icg index to the reciprocal
lattice
vector and the band number. I have seen that in abinit/doc/theory there are
some pdf files which imply that one should look at the array kg(1:nkg) and
others, but these arrays don't seem to be used in the current version of
abinit... but here is where I am stuck. Can anyone tell me how to determine
the
correct indexing to relate the C_{nk}(G(icg)) coefficients to the appropriate
G
and n and k? Thanks very much in advance for any assistance. Cheers,

Adam



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