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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