# problem with triclinic box

Dear LAMMPS users,

I am trying to set up simulations of a crystal with triclinic box, I have the lattice parameters as a=a01.22474, b=a02.12132, c=a0*2.34521, α =98.67072, β =94.9933 and γ=90.

``````              > 1/2 1/2 -1  |
unit cell = a0|-3/2 3/2  0  |
> 3/2  1   3/2|
I have calculated tilt factors based on relations
xy= bcosγ = 0.0,
xz=c*cosβ
yz = b*c cosα- xy*xz/Ly = 0.0 and
lx=a
ly^2=b^2-xy^2
lz^2=c^2-xz^2-yz^2
For the time being consider a0=1.0
I have specified these parameters in my input file as:
0.000   1.224745         xlo xhi
0.000   2.121320         ylo yhi
0.000   2.309402         zlo zhi
0.00   -0.204125 -0.35355  xy xz yz
My system is having 3 types of charged atom.
With these setting I was not able to get the charge neutrality of the system.
My input file is given below:``````

Dear LAMMPS users,
I am trying to set up simulations of a crystal with triclinic box, I have
the lattice parameters as a=a0*1.22474, b=a0*2.12132, c=a0*2.34521, α
=98.67072, β =94.9933 and γ=90.

> 1/2 1/2 -1 |
unit cell = a0|-3/2 3/2 0 |
> 3/2 1 3/2|
I have calculated tilt factors based on relations
xy= bcosγ = 0.0,
xz=c*cosβ
yz = b*c cosα- xy*xz/Ly = 0.0 and
lx=a
ly^2=b^2-xy^2
lz^2=c^2-xz^2-yz^2
For the time being consider a0=1.0
I have specified these parameters in my input file as:
0.000 1.224745 xlo xhi
0.000 2.121320 ylo yhi
0.000 2.309402 zlo zhi
0.00 -0.204125 -0.35355 xy xz yz
My system is having 3 types of charged atom.
With these setting I was not able to get the charge neutrality of the
system.

please explain, where is the connection between the tilt of the box
and charge neutrality?

axel.

Dear LAMMPS users,

I am trying to set up simulations of a crystal with triclinic box, I have the lattice parameters as a=a01.22474, b=a02.12132, c=a0*2.34521, α =98.67072, β =94.9933 and γ=90.

``````              > 1/2 1/2 -1  |
unit cell = a0|-3/2 3/2  0  |
> 3/2  1   3/2|
I have calculated tilt factors based on relations
xy= bcosγ = 0.0,
xz=c*cosβ
yz = b*c cosα- xy*xz/Ly = 0.0 and
lx=a
ly^2=b^2-xy^2
lz^2=c^2-xz^2-yz^2
For the time being consider a0=1.0
I have specified these parameters in my input file as:
0.000   1.224745         xlo xhi
0.000   2.121320         ylo yhi
0.000   2.309402         zlo zhi
0.00   -0.204125 -0.35355  xy xz yz
My system is having 3 types of 72 charged atoms. In the simulation output I am getting ..
" Created 1962 atoms
Setting atom values ...
Setting atom values ...