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Re: [abinit-forum] I/O Wave function and density files


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  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] I/O Wave function and density files
  • Date: Wed, 4 Apr 2007 16:01:22 +0100 (BST)


Ciao Davide,

everything is in atomic units so the question is what is the normalization? The wavefunctions squared integrate to 1 and the density to the number of valence electrons, so the latter is in number of electrons/bohr^3 and the former in [nothing]/bohr^3/2, unless I am mistaken for the wfk (I am certain about the density). You can also look at the code in 19cut3d/wffile.F90

have fun

Matthieu

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================================================================
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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