Dear prof. P. Giannozzi:
Thank you very much for your kind attention and patience!
From your description, I am clear about the meaning of "that" |psi|^2 (<1)
written in the output sentences in projwfc.f90 as I have mentioned.
Thanks!
Best Wishes!
Yours Sincerely
L. F. Huang
> From: Paolo Giannozzi
> what are you referring to? to |psi^2| as printed in the line above?
> or to |psi^2| in general? the latter is 1 by construction; the former
> is tells you how well the projection over atomic states reproduces
> the Kohn-Sham orbitals
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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L.F.Huang(???) DFT and phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-328(office)
Fax: 86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn (website of our institute)
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