Dear LAMMPS users,

I try to model infinite film of ions interacting with 1 electron. I use kspace with slab option for this. I calculate force acting on electron. It does not go to zero for large distances, as it should be for 1D effective potential. It has value about 0.6. But my estimation gives for force=charge/square/2=(13ions)*1/10^2/2=0.065.

What is my misunderstanding? What is really calculated by LAMMPS when I use kspace with slab?

input script is below:

The slab option of the Kspace commands is for

2d slabs, not 1d, as the manual explains.

I don't really know what you're trying to do. Maybe

Paul can comment.

Steve

I try to calculate molecular dynamics for a system which is infinite in two directions (x,y), but thin in z. This is a charged film. I also have some separate charged particles. I take periodic boundaries for x and y, but fixed for z. Let separate charged particles also be periodically placed in x,y. Then I calculate force acting by film on particles, using “slab” option, because I have periodicity only in x & y.

The question is “What is that force?”. I found that it is not force acting on a separate charge by an infinite film, as described by a well-known simple formula. It can not also be the force which acts on all separate particles, because this should be infinite. Then, what is it?

yours

Phil

I try to calculate molecular dynamics for a system which is infinite in two

directions (x,y), but thin in z. This is a charged film. I also have some

separate charged particles. I take periodic boundaries for x and y, but

fixed for z. Let separate charged particles also be periodically placed in

x,y. Then I calculate force acting by film on particles, using "slab"

option, because I have periodicity only in x & y.

The question is "What is that force?". I found that it is not force acting

on a separate charge by an infinite film, as described by a well-known

simple formula. It can not also be the force which acts on all separate

particles, because this should be infinite. Then, what is it?

phil,

you are missing one important piece of information:

how large is the simulation cell in z-direction and

how far does the charge distribution extend?

this is crucial for a correct application of the slab option.

the size of the simulation cell in z direction has to be

_at least_ twice the extent of the charge distribution, assuming

that the particles are centered in the box.

so if you want to compute the force on a charge far away

from the surface, you have to make the slab (i.e. the z-direction)

large enough to have converged results. otherwise you don't

follow the boundary condition requirements of the poisson

equation solution that is applied and should get bogus forces.

also, what is the total charge of your system? is it overall neutral?

cheers,

axel.

Dear Axel, I had 500 for z boudaries of simulation box, and checked up to 20000. All charges are within 300 from center of the box. OK, 500 is small. But all the same questions exist for 20000. My system now is not neutral. I made it so to check how pppm with slab works. I did not find in manual that non-neutral system is bad. Is it so? Is it impossible to do what i want to do with LAMMPS?

phil

Dear Axel, I had 500 for z boudaries of simulation box, and checked up to

20000. All charges are within 300 from center of the box. OK, 500 is small.

But all the same questions exist for 20000. My system now is not neutral. I

made it so to check how pppm with slab works. I did not find in manual that

non-neutral system is bad. Is it so? Is it impossible to do what i want to

do with LAMMPS?

if your system is not neutral, then there may be a problem,

as the FFT will disregard the G=0 component in reciprocal

space which is equivalent to placing a neutralizing counter

charge in the environment around the simulation cell.

i've never tested this for the kind of system setup that you

describe, but there is a potential issue. my suggestion is

to build a minimal testbed environment with only a small

number of charges and test a neutral vs. a charged test

system and whether there is a visible difference.

it may be, that you require a real 2d ewald implementation,

but i am not 100% about that.

cheers,

axel.

Yes, i have just tested neutral vs charged system. The force per number of charged particles is the same in case of neutral system and charged one. So, it seems that the force which is calculated is stable and is not a mistake. But it is about 1 order larger than it should be for a charged film. I can’t understand this.

well, it has been too long since i worked on these issues to tell you off

the top of my head, where the problem is.

i have one more (simple?) recommendation. why don't you take your

system and compute the forces with run 0 but without periodicity and

then do a sequence of these calculations where you use the replicate

command to replicate the system in x and y and then see if you can

extrapolate to infinity before the calculations become too expensive?

unless you have a pathological case, that should get you to the right

ballpark and provide a hint where to look for the problem.

cheers,

axel.

Sounds to me like the calculation should be OK the way you’ve set it up. At this point, I’d recommend stepping back to a much more simple case that you can calculate analytically, like the force acting between a couple of isolated point charges at a fixed distance. Try it first with no periodicity and no kspace. Compare what you get analytically with what LAMMPS gives you. Then, you could try adding in a small number of charged particles and compare LAMMPS vs what you calculate manually. You could then try with 3D periodicity and kspace. Then the slab geometry option. I’d recommend maintaining net neutrality in all cases if possible.

Paul

yes, I see now that probably LAMMPS do it in correct way. I was wrong.