Hi Avinash,

I am using airebo 3.0 1 1 potential for simulation process.

B. Regrads

Amir

Dear Dr. Oskouei.

If you perform simulation for single graphene plane i think you don't need to use van der waals interaction (airebo 3.0 0 1) and also may be in order to solve your problem it's more convenient to use modiphied potential as presented in http://www.mse.ncsu.edu/CompMatSci/papers/PFD6.pdf

Best regards

Dear Alexander,

I run it by your data airebo 3.0  0 1.0 but it does not have good results.

Regards

Amir

Have you tried to modify the CH.airebo file as described in Shenderova publication? As i know you should increase cut-off distance value to achieve better coincidence with DFT calculations for strain problem ? I mean if you open in text editor CH.airebo file just change there

2.0 rcmin_CC

1.3 rcmin_CH

1.1 rcmin_HH

2.0 rcmax_CC

1.8 rcmax_CH

1.7 rcmax_HH

2.0 rcmaxp_CC

1.6 rcmaxp_CH

1.7 rcmaxp_HH

0.1 smin

2.0 Nmin

3.0 Nmax

3.2 NCmin

3.7 NCmax

If it will not work you should check your lammps script... I mean do you use correct time step... do you perform system relaxation enough time ... and also you have to check thermostats which you use especially drag parameter ...

B. regards

Dear Alexander,

I have not tried in this way. I will do it and share my results here.

Thanks for your help.

B. Regards

Amir

manly people change the cutoff distance of the C-C bond from 2.0 to 1.92

Dear Dr. He,

Did you mean which cutoff distance of the C-C bond is 1.92, rcmin or rcma? Thanks.