Hello all,
I am using two type of lattices(one is fcc and the other is Diamond). there are two separate regions in simulation box.
For one region there is one lattice type i.e fcc and for second it is diamond. However, I am using 6 atom types in bothregions of simulation box, 3 for each region. So, while assigning interatomic potential, should I choose potentials between 1 and 2 only or between all atoms.
At present, I am using as stated below
create_box 6 s_box
…
…
…
####Create atoms
lattice fcc 3.6147
create_atoms 1 region workpiece
mass 1 63.546
mass 2 63.546
mass 3 63.546
lattice diamond 3.567
create_atoms 2 region tool
mass 4 12.0107
mass 5 12.0107
mass 6 12.0107
Interatomic potential
pair_style hybrid eam morse 2.5 tersoff
pair_coeff 2 2 Cuu3.eam
pair_coeff 1 2 0.1063 1.8071 2.3386
pair_coeff 1 1 SiCGe.tersoff C C C
…
…
Regards,
MD
Could anyone answer for this???
Hello all,
I am using two type of lattices(one is fcc and the other is Diamond).
there are two separate regions in simulation box.
For one region there is one lattice type i.e fcc and for second it is
diamond. However, I am using 6 atom types in bothregions of simulation box,
3 for each region. So, while assigning interatomic potential, should I
choose potentials between 1 and 2 only or between all atoms.
At present, I am using as stated below
you *cannot* be using the code below, as that is incorrect and LAMMPS will
throw an error.
LAMMPS *requires* that there are some interactions specified between *all*
types of atoms, or else you it will abort with an error. however, in recent
versions of LAMMPS there is a pair style zero which does not do any
computation and for older versions you can use an lj/cut potential with
epsilon set to zero.
axel.
Could anyone answer for this???
can you show a little respect and humility please? this mailing list is a
volunteer effort, it is barely 3 hours since you posted your question, and
most people that would be willing to respond to questions like yours have
not had their breakfast yet.
from your post it is obvious that you had at best a rather superficial read
of the LAMMPS manual. what you are asking about is answered in there. you
are not making any friends here with an attitude like yours...
axel.
Sorry sir,
I should not be that much impatient. I was not having the idea as time zone is different for everyone.
Also, LAMMPS will not accept your pair_coeff commands as you write them. Using pair_style hybrid, the syntax should be:
pair_coeff 2 2 eam Cuu3.eam
and so forth.
Aidan
Thank you sir,
I am correcting the errors one by one. For two potentials (morse and eam), the error is rectified. Nevertheless, error is there for tersoff potential.
Interatomic potential
pair_style hybrid morse 2.5 eam tersoff
pair_coeff * * morse 0.1063 1.8071 2.3386 # pair_coeff 1 2 D alfa ro
pair_coeff 13 13 eam Cu_u3.eam
#pair_style tersoff
pair_coeff 46 46 tersoff C.tersoff C C C
ERROR: Incorrect args for pair coefficients (…/pair_tersoff.cpp:278)
I have varied the arguments, still the same error is occurring.
You need to spend more time reading the documentatio pair_hybrid.html. Otherwise you will never understand your simulation. You need to include element symbols or NULL for all the atom types in the LAMMPS simulation:
pair_coeff * * tersoff C.tersoff NULL NULL NULL C C C
Aidan
Thank you Mr. Aidan for your help and valuable suggestion.