[Pw_forum] need help to read output

[lan haiping]

Dear Shruba,

you can try " grep "!"  pwout", then you can get energy of each iteration.

Regards,

H.P

On 6/1/07, shruba at gmail.com <shruba at gmail.com> wrote:
>
> Hi all,
>            I need some help regarding reading output file (I used vc-relax
> including ensemble DFT- [i am using that for geometry optimization not md
> calculation] option implemented in cp code in espresso-3.2).
>   Is there any keyword or option by which I can read the energy of each
> iteration in order to check the convergence.
>        Thanks in advance.
>                                      shruba gangopadhyay
>                                      Graduate Student
>                                      Department of Chemistry
>                                     Nanoscience Technology center
>                                     University of Central Florida
>                                     Orlando, Fl-32826
>
> --
> 'friendship doubles joys and reduces sorrows by half' (Francis Bacon).




-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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