[CP2K:2317] so confusing output setting

Laino Teodoro teodor... at gmail.com
Mon Sep 28 11:34:21 CEST 2009


&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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