[lammps-users] more on Silica Simulation (BKS)

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1

Hi,

Following Steve's comment I actually tried configurations that should have
worked OK and did not. They include the perfect beta-cristobalite structure
and also an amorphous configuration that was minimized with another SiO2
potential.

Another thing is that I tried to run beta-cristobalite with a thermostat
for ~3-5 ps, and even using velocity rescaling every step, there was a
temperature spike which filled the crystal with defects and turned it
nearly to an amorphous.

I was wandering if someone could actually spot any problems with the input
file or the format of the data file. Any help/suggestions are welcomed.

Thanks in advance.

Lilian.

2

Input script seems fine other than that the pair coeffs seem
large - are you sure they are correct for metal units?
Paul - do you have a simple silica geometry and input script
you ran for your silica pore models which you can send
to Lilian?

Steve

3

Yes, I have some simple silica simulation scripts. I'll take this off-list and send sample input to Lilian.

Paul

4

Hi Steve,

Thank you for looking at the input file. I will double check the pair coeffs to be sure.

Paul - thank you in advance for any suggestions or files you can share. It will be helpful indeed.

Regards,
Lilian

5

Thank you very much Paul! I really appreciate this.

Best wishes,
Lilian