atomes go far away from box in NVT simulation

tao liu liut... at gmail.com
Tue Feb 9 10:38:41 CET 2016


Hi All,

I have tested the keyword &CENTER_COORDINATES, but this keyword just works 
for the first step, CP2k will center all the atoms to the default position 
cell/2.. But in the following steps, the center of atoms will change along 
with simulation time. Do I understand correctly?  If yes, is there anyway 
to carry out this &CENTER_COORDINATES keyword in every timestep? Thanks.

Tao
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