[lammps-users] question on initial coordinates

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1

Hello everyone,

I’m trying to simulate the SiC structure. I created the initial positions using the known lattice constants of the SiC lattice, but when I run it using meam I get NaN on the pressure and the program exits with an error. I ran the example in lammps with data.meam and it seemed to work correctly. I’m attaching the data file the I used.

Any suggestions are appreciated.

thanks
Jaime Sanchez

data.SiC (13.6 KB)

2

Hello everyone,

I’m trying to simulate the SiC structure. I created the initial positions using the known lattice constants of the SiC lattice, but when I run it using meam I get NaN on the pressure and the program exits with an error. I ran the example in lammps with data.meam and it seemed to work correctly. I’m attaching the data file the I used.

Any suggestions are appreciated.

thanks
Jaime Sanchez

data.SiC (13.6 KB)

3

A NAN in the pressure on the first timestep typically means your
forces are messed up. This could be do to bad initial coords
for the atoms. Since the example problem for MEAM is SiC
and it works, I'd viz those coords and see how its different
than yours. Or you could ask Greg Wagner how he generated
the examples/meam/data.meam file for SiC - gjwagne at sandia.gov

Steve