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Question about charge density and wavefunctions.


Chronological Thread 
  • From: "Min Yu" <minyu.phys@gmail.com>
  • To: forum@abinit.org
  • Subject: Question about charge density and wavefunctions.
  • Date: Sat, 6 Oct 2007 17:29:07 -0500
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Hello, all,
    I tried to use 'cut3d' to write out wavefunctions u(r) for  every band(for example, only one k point), then calculate the charge density on real space by using n(r)=\sum_{bands}u(r)^{*}u(r). But I found out the calculated n(r) is not exactly the same as charge density given out from _DEN(cut3d). Although they are on the same mesh points. Could anyone comment on this?
   Is it possible that n(r), and u(r) are written out from different iteration steps?
   Thanks a lot.
 -Best,
Min


  • Question about charge density and wavefunctions., Min Yu, 10/07/2007

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