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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
- I/O Wave function and density files, Davide Sangalli, 04/04/2007
- Re: [abinit-forum] I/O Wave function and density files, Matthieu Verstraete, 04/04/2007
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