[lammps-users] three entry for SW potential

For 3-element SW, you need 27 entries in the potential
file. Do you have them? See the doc page for details.

Steve

2010/12/15 XiaoJing <[email protected]...>:

Hi,
  I have two questions.
  A) I do not understand the velocity command.
      If I use the nve ensemble, should I still use velocity command? If you
can give some suggestions, I will appreciate it.
     e.g. What is the different affect on the results by using the following
combination of commands
      1) velocity mobile1 create 973.0 43454 dist gaussian
          fix mobile1 mobile1 nve
          fix 11 mobile1 langevin 973.0 973.0 100.0 48279
      or
      2) fix mobile1 mobile1 nve
          fix 11 mobile1 langevin 973.0 973.0 100.0 48279

B) For 3-element SW, I have 27 entries in the potential file. And it can
run, however, how to set the right parameter for Ga and In? Maybe Ga and In
atoms only have the Vdw interaction, I only need to set the eps and sigma in
Ga In Ga entry, other parameters I can set 0, am I right?

Happy new year!
xiaojing

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