[Pw_forum] WARNING: eigenvalues not converged in pw.x

[Geoffrey Stenuit]

Dear Junjie Wang,

Please have a look in the forum list from November 2007, particulary the
reply from Paolo Giannozzi:

> From giannozz at nest.sns.it  Fri Nov 30 13:21:05 2007
> From: giannozz at nest.sns.it (Paolo Giannozzi)
> Date: Fri, 30 Nov 2007 13:21:05 +0100
> Subject: [Pw_forum] Warning in the 'nscf' calculation
> In-Reply-To: <22ae3ca40711291520rfd5cb65kc0e5b07a061fe056 at mail.gmail.com>
> References: <22ae3ca40711291520rfd5cb65kc0e5b07a061fe056 at mail.gmail.com>
> Message-ID: <DF3C1690-C91D-4A5C-BD74-159F67FF9898 at nest.sns.it>
>
>
> On Nov 30, 2007, at 24:20 , alan chen wrote:
>
> >      WARNING:     3 eigenvalues not converged [...]
> > The band structure is finally calculated at the end of output file
> > but shall I believe in these E_{nk} values?
>
> the code counts unconverged eigenvalues and makes
> another tour of iterative diagonalization, until the desired
> number of eigenvalues (all of them for non-scf calculations)
> have converged: see function test_exit_cond. So yes, you
> should believe these values, or more exactly, you shouldn't
> be any more suspicious that for all other numbers.
>
> > How can I get rid of these warning messages?
>
> try the "see no evil" approach: comment the line yielding the
> warning message. The alternative is the "computer geek"
> approach: find a better algorithm.
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
Hope it helps,

Joe


Yanyan wrote:
>
>     Thank you for your reply, i have searched this question in
>     pw_forum, but i can not find the corresponding answers about it,
>     so i submit the question to the forum.
>     Junjie Wang
>
>
>     why not just search the previous posts about this problem ?
>     there are so many reports before.
>
>
>     2008/2/25 wangjunjie1981_0 :
>
>     >
>     > Dear pwscf users
>     > Recently i have such kind warnings. As people explained in the
>     forum,
>     > this warning can be ignored, if it is not present in the last
>     steps of
>     > self-consistency. But I got these warnings during NSCF
>     calculations. Should
>     > I ignore them?
>     >
>     > Output file
>     >
>     > total cpu time spent up to now is 10348.76 secs
>     >
>     > Band Structure Calculation
>     >
>     > Davidson diagonalization (with overlap)
>     >
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 2 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > WARNING: 1 eigenvalues not converged
>     > .................
>     >
>     > Thanks in advance,
>     > Junjie Wang
>     >
>     >
>     >
>     >
>     >
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>
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-- 
--------------------------------------------------------------------
Geoffrey Stenuit
Theory at Elettra Group
CNR-INFM DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE
email: stenuit at sissa.it    tel: +39 040 375-8713    fax: -