I wanted to use NVT ensemble to equilibrate SiC nanowire at 0.1K and found that the temperature don’t reach the target temperature. The input script and log file are attached in the accessory. Any sugguestion is highly appreciated.
in.relax (1.13 KB)
You can try to use a smaller damping factor.
Hope this help.
2009/2/12 Qin Cheng <[email protected]…24…>
You used 100 as the time constant in fix nvt, which in
this case is psec, which is 1 million timesteps in
your script. Try 0.1 as a constant (100 steps).
Read the doc page for fix nvt.