A correct way to input starting velocities for atoms?

Dawid das add... at googlemail.com
Thu Jun 14 17:17:51 UTC 2018


Are you sure, the section you need is &VELOCITIES instead of &VELOCITY?
Anyway, if your keyword is correct, try to provide the numbers in this 
notation maybe:


Best wishes,

W dniu czwartek, 14 czerwca 2018 18:07:15 UTC+2 użytkownik Pinja napisał:
> 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):
>    &EACH
>        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? 
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