Can anyone tell me how to generate an Input File and Potential?
I am not able to generate a 2d data file and I and also not sure how to use it and the Potential file .
Here you can find example input files: http://lammps.sandia.gov/scripts.html
The input file in.graphene will generate a xyz file of a graphene sheet.
You could use the Tersoff potential for the interactions. But, I suggest you go through the literature and check what other people consider to be the best potential to reproduce the elastic response of graphene.
For the phonon dispersion you can use:
fix phonon, http://lammps.sandia.gov/doc/fix_phonon.html
For a more detailed explanation and a post-processing code:
https://code.google.com/p/fix-phonon/
ERROR: Lost atoms: original 120 current 119 (../thermo.cpp:394)
I am getting this error and I am not able to resolve it . Please If you can help in this help me .
Hi Avanish,
this is is a very generic error that can arise due to many reasons. But it means that you input file is incorrect.
Please check the LAMMPS manual and the LAMMPS mailing list archives to check where you made the mistake. (You can google the error message)
Or do you only get the error when you include fix phonon?
No It is not due to fix phonon , I tried it without fix phonon also . But getting same error
I can think two reasons to that problemas: 1-bad physics : check if there are overlaps in your atoms positions. You can use VMD package for visualization. It would be good if you make some minimization before doing your simulation and check the forces. Probably, I believe, some atom is experiencing a huge force and is traveling too fast to lammps. 2 - your neighbor's list must be updated more frequently. But as you are working with graphene (and not some liquid or gas), it would not be necessary, so I believe that the reason is the first one
Hope it helps!
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