[CP2K:2319] Re: so confusing output setting

Liu xiand... at gmail.com
Mon Sep 28 16:17:32 CEST 2009


thanks a lot !

Liu

2009/9/28 Laino Teodoro <teodor... at gmail.com>

>
> &MOTION
> <....>
>
>  &PRINT
>    &TRAJECTORY
>      &EACH
>          MD N
>          GEO_OPT N
>     &END
>    &END
>
>    &VELOCITIES
>      &EACH
>          MD N
>          GEO_OPT N
>      &END
>   &END
>
>  &END PRINT
> &END MOTION
>
> this prints every N steps depending whether you are doing MD or GEO_OPT.
> Does not look so difficult...
> If you are doing something else rather than MD or GEO_OPT than
> (PLEASE!) attach an input file.
> Teo
>
> On 28 Sep 2009, at 11:25, Dong wrote:
>
> >
> > Hi cp2k colleagues,
> >
> >  It is so difficult to understand the output controls.
> > I would like to output the atomic-position and atomic-velocities per n
> > steps. Anyone could tell me how to do it ? It took me a whole day to
> > find a way. Thanks !
> >
> > Liu
> > >
>
>
> >
>
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