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Re: [abinit-forum] Smoothness of the wavefunction in abinit

From: Alex Kutana <akut@yahoo.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Smoothness of the wavefunction in abinit
Date: Tue, 12 Aug 2008 01:18:57 -0700 (PDT)
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--- On Mon, 8/11/08, Nicola Marzari <marzari@mit.edu> wrote:

> From: Nicola Marzari <marzari@mit.edu>
> Subject: Re: [abinit-forum] Smoothness of the wavefunction in abinit
> To: forum@abinit.org
> Date: Monday, August 11, 2008, 11:19 PM
> Dear Alex,
>
>
> well spotted. I think that the reason is that the solution
> of
> the Kohn-Sham equations at any k-point is well-defined
> modulo
> an arbitrary phase.
>

Dear Nicola,

Thank you for your prompt reply, and you were right, it /was/ the global
phase indeterminacy. By mistake, I ended up comparing the phases of c_nk at
different values of the band number n, as if they belonged to the same
wavefunction. Now, by looking at c_nk for the two k points belonging to the
same band number n, everything seems to work out. I apologize for not
checking my data thoroughly before posting the question.

Thanks again.
Alex Kutana

[abinit-forum] Smoothness of the wavefunction in abinit, Alex Kutana, 08/12/2008
- Re: [abinit-forum] Smoothness of the wavefunction in abinit, Nicola Marzari, 08/12/2008
  - Re: [abinit-forum] Smoothness of the wavefunction in abinit, Alex Kutana, 08/12/2008
    - RE: [abinit-forum] Smoothness of the wavefunction in abinit, Allan, Douglas C Dr, 08/12/2008
  - RE: [abinit-forum] Smoothness of the wavefunction in abinit, Allan, Douglas C Dr, 08/12/2008
- <Possible follow-up(s)>
- Re: [abinit-forum] Smoothness of the wavefunction in abinit, Alex Kutana, 08/12/2008
  - Re: [abinit-forum] Smoothness of the wavefunction in abinit, Nicola Marzari, 08/12/2008