atomes go far away from box in NVT simulation
liut... at gmail.com
Tue Feb 9 10:38:41 CET 2016
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.
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