Temperature increase progressively with qeq method RS

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Hi, all

Thanks for the trouble shooting of Ray. I did a test as Ray suggested in the last reply, use fixed charged 0.38 and -0.19 for Si and O, respectively. and run a simulation with the same setting as previous runs. However, i didn’t see progessive increase in either temperature and etotal, see attach figures. Just let you Know, in case there are more suggestions on tracking the problem down. Anyway, as Ray said, i will think about parameterizing the force filed again based on qeq method, but any further suggestions are welcome and greatly appreciated. Thanks all.

Best Regards

Jiasen Guo

etotal.jpg

temp.jpg

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2 suggestions:

  1. With qeq the energy never conserves – that is because the equation of motion is altered.
  2. With the qeq runs, dump the per-atom charge and examine how uniform the charges are.

Ray