error with airebo potential

Dear All
I want to use airebo to simulate graphene, here is my part of my input file:

pair_style airebo 2.0 1 1
pair_coeff * * airebo /home/liaow/Workspace/source/potentials/CH.airebo C C

However, I got the following error:
Incorrect args for pair coefficients.

Does anyone have a clue how I made the mistake? Thank you.

Regards,
Jingjing Bu

Dear All
I want to use airebo to simulate graphene, here is my part of my input file:

pair_style airebo 2.0 1 1
pair_coeff * * airebo /home/liaow/Workspace/source/potentials/CH.airebo C
C

However, I got the following error:
Incorrect args for pair coefficients.

Does anyone have a clue how I made the mistake? Thank you.

http://lammps.sandia.gov/doc/pair_airebo.html

Hi Axel
I read through the manual and went back to previous post regarding airebo
potential, and revised the argument to

pair_style airebo 2.0 1 1
pair_coeff * * airebo /home/liaow/Workspace/source/potentials/CH.airebo C

However, I got the same invalid pair-coeff argument error.

Here I attached my input file

units metal
dimension 3
processors * * *
boundary p p m
newton on
atom_style atomic
neighbor 3.0 bin
neigh_modify every 1 delay 0 check yes one 10000

region target block -25 25 -25 25 -1.7 1.7 units box
region py block -25 25 23 25 -1.7 1.7 units box
region ny block -25 25 -25 -23 -1.7 1.7 units box
region nx block -25 -23 -23 23 -1.7 1.7 units box
region px block 23 25 -23 23 -1.7 1.7 units box
region boundary union 4 py ny px nx units box
region domain block -30.0 30.0 -30.0 30.0 -200.0 10000.0 units box
region ion1 sphere 0 0 0 0.1 units box
create_box 2 domain

lattice custom 1.0 a1 2.46 0.0 0.0 a2 0.0 4.26 0.0 a3 0.0 0.0 3.0 &
basis 0.0 0.0 0.0 &
basis 0.5 0.16666666667 0.0 &
basis 0.5 0.5 0.0 &
basis 0.0 0.66666666667 0.0

create_atoms 1 region target
mass 1 12.01

group domain region domain
group target region target
group ion1 region ion1
group boundary region boundary

pair_style airebo 2.0 1 1
pair_coeff * * airebo /home/liaow/Workspace/source/potentials/CH.airebo C

Could you please be so kind to check it for me? Thank you.

Regards,
Jingjing

------------------ Original ------------------

yes. because what you have here clearly contradicts what is written in
the documentation, and even more than what you had written in your
previous input.

axel.

Hi Axel
There is a typo in the input file I uploaded before. Please see the revised input file

units metal
dimension 3
processors * * *
boundary p p s
newton on
atom_style atomic
neighbor 3.0 bin
neigh_modify every 1 delay 0 check yes one 10000

region target block -25 25 -25 25 -1.7 1.7 units box
region py block -25 25 23 25 -1.7 1.7 units box
region ny block -25 25 -25 -23 -1.7 1.7 units box
region nx block -25 -23 -23 23 -1.7 1.7 units box
region px block 23 25 -23 23 -1.7 1.7 units box
region boundary union 4 py ny px nx units box
region domain block -30.0 30.0 -30.0 30.0 -200.0 10000.0 units box
region ion1 sphere 0 0 0 0.1 units box
create_box 1 domain

lattice custom 1.0 a1 2.46 0.0 0.0 a2 0.0 4.26 0.0 a3 0.0 0.0 3.0 &
basis 0.0 0.0 0.0 &
basis 0.5 0.16666666667 0.0 &
basis 0.5 0.5 0.0 &
basis 0.0 0.66666666667 0.0
create_atoms 1 region target

mass 1 12.01

group domain region domain
group target region target
group ion1 region ion1
group boundary region boundary

pair_style airebo 3.0 1 1
pair_coeff * * airebo /home/liaow/Workspace/source/potentials/CH.airebo C

I always got the invalid pair_coeff error. Could you please help me out? Thank you.

Regards,
Jingjing

------------------ Original ------------------

Hi Axel

[...]

pair_style airebo 3.0 1 1
pair_coeff * * airebo /home/liaow/Workspace/source/potentials/CH.airebo C

I always got the invalid pair_coeff error. Could you please help me out?

no. this is for educational reasons. if you ever want to be able to
run meaningful simulations, you have to be able to follow a
documentation. you obviously haven't looked at the documentation
careful enough. in this case, you don't even have to read much of it.

there is no point in telling you what to do, because you are likely to
run into the next (trivial) issue and the next and so on. in the end,
*i* will end up doing *your* work. that is not how mailing lists work.
if you have a problem that requires expert knowledge, i have no
problem spending a lot of time solving it for you, or helping you to
solve it yourself.
something that can be resolved by simply and carefully following the
explanations in the documentation, does *not* require expert
knowledge.

with doing computer simulations, it is particularly important to get
simple things right. so don't get back to us until you have found your
mistake, and when you find it, you will agree how embarrassing it is.

axel.