Wavefunction output

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zjuer
Posts: 42
Joined: Thu Feb 17, 2011 2:05 am

Wavefunction output

Post by zjuer » Sat Mar 26, 2011 2:17 am

Hello there,
I want to print out wavefunction in reciprocal space,phi(K),rather than in real space, phi(r). How should I set the keywords? Many thanks.
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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: Wavefunction output

Post by jzwanzig » Sun Mar 27, 2011 9:36 pm

It is printed out in reciprocal space. See the abinit help file, discussion of wavefunction output file: for each k point and each band, the plane wave expansion coefficients are output.
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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zjuer
Posts: 42
Joined: Thu Feb 17, 2011 2:05 am

Re: Wavefunction output

Post by zjuer » Sun Mar 27, 2011 9:56 pm

Hi jzwanzig,
Thank you for your reply.

Best wishes,

zjuer
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