Hello everyone
My system only contains carbon, so I used the lcbop potential:
pair_style lcbop
pair_coeff * * C.lcbop C
But due to a problem with the pair_coeff argument, the program does not run. I changed the command in front of pair_coeff a lot and gave the address of the potential file, etc., but it did not work. I would be grateful if you tell me how to write my argument in lcbop or tersoff potential
Thank you very much Mr. Wang,
It shows "incorrect args", I try "pair_coeff * * C.lcbop C", but it still shows the same error
Hi, how many atom types you have in the system? You have mentioned that there is only carbon, but can you confirm there is only one atom type and no several types of carbon atoms?
If you have 4 atom types and first 3 are carbon, for example, the command should look something like this,
pair_style lcbop
pair_coeff * * .../potentials/C.lcbop C C C NULL
And to write the pair_coeff args as the way you did, you need to first copy the potential file to the same directory where your input script is. Or else you need to specify the full path.
Hi Mr. Himal Wijekoon,
Thanks for your response. I have 200 carbon atoms (graphite, 1 type). I paste lcbop file to the directory, but it still does, not work:
pair_style tersoff
pair_coeff * * C.lcbop C
-----------------------------------------
newton on
pair_style lcbop
pair_coeff * * C.lcbop C
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