The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear Valentina,

Please, be aware of the FAQ list,
http://www.abinit.org/ABINIT/Infos/FAQ.html
wherein your question is indeed one of the FAQ
(http://www.abinit.org/ABINIT/Infos/FAQ.html#scfcge).

You could find not a few threads related to this topic
in our forum ML archive. You can visit
http://www.abinit.org/wws/info/forum
and click "archive" button, then you can try
keyword search to dig in the archive.

I am curious about the minus figure of Wall time.
You might want to report, following our bug report format:
http://www.abinit.org/ABINIT/bug_report.html

We would appreciate very much, if you could also read
our Netiquette.  In the meantime, we can refer to the following post:
http://www.abinit.org/wws/arc/forum/2004-09/msg00015.html
(I think that the Netiquette list will be put somewhere
  on the WEB site in near future ...)

Hope this helps,
Masayoshi

P.S. I think that we do not need to mention "I am a new user of ABINIT"
or something ...

On 2004/09/21, at 17:09, Valentina Giordano wrote:

> I'm new in using ABINIT and I'm testing it on a molecular system. I'm 
> looking
> for the geometry optimmization, as in Tutorial lesson 2, but I've 
> always got
> these warnings:
> scfcge: WARNING -
>   Potential-based CG line minimization has trouble to converge.
>   The algorithm is restarted with more secure parameters.
> and
> timana : WARNING -
>   Timing section #   1, name :  abinit
>   CPU=    3.698590E+03, Wall=   -7.730941E+12, ncount=
> I'm not worrying about the first one because finally Etot converges, 
> but I
> don't know if I'm missing something important. For the second one, 
> there's a
> series of timana for different routines, and I don't know their 
> meaning.
> Thanks
> Valentina
> --
>
> @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
> Valentina Giordano
> PhD student
> giordano@lens.unifi.it
> valentina.giordano@pmc.jussieu.fr
>
> LENS (European Laboratory of Non-linear Spectroscopy)
> Polo Scientifico - Via N. Carrara 1
> 50019 - Sesto Fiorentino (FI) - Italy
> http://lens.unifi.it
>
> Physique des Milieux Condensés - Université P. et M. Curie - B 77
> 140 rue de Lourmel
> 75015 Paris - France
> Tel: 33-(0)1 44 27 9450 - Fax: 33-(0)1 44 27 44 69
> http://www.pmc.jussieu.fr