Normalization of the real-space wave function

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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freude
Posts: 3
Joined: Mon Jul 07, 2014 10:11 am

Normalization of the real-space wave function

Post by freude » Tue Apr 07, 2015 11:08 am

I have computed a real-space wave function for a crystalline semiconductor using PAW method. How are the stored in nc-file wave functions normalized by default (the maximal amplitude is about identity)?

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: Normalization of the real-space wave function

Post by jzwanzig » Mon May 04, 2015 1:35 pm

In PAW, norm-conservation of the wavefunctions is relaxed, so <psi|psi> is computed with the overlap operator S as <psi|psi> = <\tilde{psi}|S|\tilde{psi}> where |\tilde{psi}> are being computed by abinit. Note that also to get the physical density out for plotting in PAW, you need to use prtden 2 or prtden 3 (see the documentation for this).
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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