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 ...
  112 settings made for charge
Setting atom values ...
  549 settings made for charge
Setting atom values ...
  1301 settings made for charge
WARNING: Geometric mixing assumed for 1/r^6 coefficients (../pair_buck_long_coul_long.cpp:89)
WARNING: Using largest cutoff for buck/long/coul/long (../pair_buck_long_coul_long.cpp:91)
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
EwaldDisp initialization ...
WARNING: System is not charge neutral, net charge = 28.35 (../ewald_disp.cpp:160)"

With these setting the simulation was done on 1962 atoms as a result I was not able to get the charge neutrality of the system
(1962 is not a integer multiple of 72).
But after reading manual thoroghly I was expecting the number of generated atoms should be multiple
 of 72.
My input file is given below: