the velocity of the particle is different from the results of visualization

zhj... at gmail.com zhj... at gmail.com
Thu Nov 10 11:41:48 CET 2016


OK, thank you for your help, I will change the script and run it again and 
check the results.

在 2016年11月10日星期四 UTC+8下午6:29:08,Vladimir Rybkin写道:
>
> Then it's no wonder that the particle is not moving straightly with a 
> constant velocity as you have 2 time steps per fs which employ:
> 1) acceleration due to forces if you have more than one Au in your system 
> or one atom in a small periodic cell;
> 2) velocity softening (which is the modification of the velocity).
>
> Yours,
>
> Vladimir
>
> четверг, 10 ноября 2016 г., 9:38:23 UTC+1 пользователь zhj... at gmail.com 
> написал:
>>
>> Hi, all
>> In MD simulation, I give an Au particle the velocity of 0.42 
>> angstrom*fs^-1 by using CP2K_INPUT 
>> <https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT.html> / FORCE_EVAL 
>> <https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
>> SUBSYS 
>> <https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html>
>>  / VELOCITY 
>> <https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/VELOCITY.html> . 
>> However, when I visualize the results, I found that this Au particle 
>> traveled a distance of about 4 angstrom in 1 fs.
>> So, can anyone tell me the reason?
>>
>>
>> Here, I post the parts of velocity setting:
>>
>> ......
>> &VELOCITY
>> PINT_UNIT angstrom*fs^-1
>> 0    0    0   
>> 0    0    0   
>> 0    0    0   
>> 0    0    0   
>> 0    0    0   
>> 0    0    0   
>> ......
>> ......
>> 0    0    0   
>> 0    0    0
>> 0    0    -0.41989  ## this is the velocity of Au particle
>> &END VELOCITY
>>
>
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