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):

 &VELOCITIES  
   &EACH
       0.000338 0.0099884 -0.0010188
       .
       .
       .      
       0.0010383784 -0.0001546096 0.00706997381
      &END EACH
    &END VELOCITIES

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? 



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