A correct way to input starting velocities for atoms?

Pinja pinj... at hotmail.fi
Thu Jun 14 16:07:15 UTC 2018

Hi all. I'm *very* new with cp2k and  I'm trying to run an MD where one of 
the molecules has a higher speed than the others. I now have the velocities 
in vx,vy,vz form and would like to input these in the velocities section. I 
tried just inputting (not all velocities included here):

       0.000338 0.0099884 -0.0010188
       0.0010383784 -0.0001546096 0.00706997381
      &END EACH

But this gives an error where the program doesn't recognize the velocities 
given as the program says it doesn't recognize "Keyword 0.000338". I also 
looked at the manual and tried putting DEFAULT_KEYWORD before the 
velocities, which didn't work. Is there something that needs to implemented 
in order for the program to recognize the values? 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180614/091b7d77/attachment.htm>

More information about the CP2K-user mailing list