[CP2K-user] How to get a equilibrium structure quickly with a random configuration of different atoms
sun789... at gmail.com
Thu Jul 8 02:00:52 UTC 2021
AIMD for the silicate melts based on cp2k was performed. The simulation
box of melt has about 300 atoms, and the simulation temperature is 1800K.
Many examples in the literatures show that the initial structure for AIMD
is from the equilibrium structure of classical MD, which can greatly reduce
the AIMD time for the system to reach equilibrium. Due to lack of
classical force field in the present studied system, I can only start AIMD
with a random configuration with 300 atoms, and it would spend a long time
to reach equilibrium.
In order to get a equilibrium structure quickly, can I run AIMD with some
paremeters (like EPS_SCF ) with a low precision at first, when it is nearly
equilibrium, then I change them to high precision. Does this procedure can
get a reasonable outcome?
Another idea on reducing the AIMD time is to using a initial structure
optimized by classical forcefield, but no specified forcefield for present
systems is developed, so is there another method to optimized the random
configuration? If not, how to get a equilibrium structure quickly with a
random configuration quickly?
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