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Re: [abinit-forum] Question regarding partial DOS.


Chronological Thread 
  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Question regarding partial DOS.
  • Date: Fri, 25 Jan 2008 09:23:55 +0000 (GMT)


Hello,

no the sum of the DOS does not give the full DOS because

1) the sum does not go to l=infinity
and especially
2) the density outside the spheres is not counted. The plane wave states are projected on radial functions which are Ylm inside ratsph and 0 outside.

In the other case you mention, the basis set is adapted to the muffin tins, so I suspect there is a plane wave continuation for each (n,l,m) function. Adding the density of the muffin tin function and the plane wave interstitial bit will recover the full density. In our case this is not possible (at least this is my impression): each PW state contributes to all the l,m

Matthieu

================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14




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