[lammps-users] Large Tilt Factor

Hi all,

Hope this email finds you well.

I’m trying to create a triclinic box by keeping the y-dimension only one unit cell and the box size is:

0.00000000 14.84520294 xlo xhi
0.00000000 5.60196350 ylo yhi
0.00000000 24.24451684 zlo zhi
3.37807816 -17.53692900 5.32344096 xy xz yz

Due to the tilt ‘limitation’, I reduced the tilt factor xz and yz to be smaller than half of the first dimension, x and y, respectively. To do so, I changed new xz = -17.53692900 + 14.84520294 = -2.691726 and new yz = 5.32344096 - 5.60196350 = -0.27852254. However, the domain seems to change the geometry, especially when I check the periodicity along my z-direction, after I adjust the tilt factors. Usually this procedure works for me when I have only one tilt factor to adjust, thus I wonder whether it is because of the coupling effect between yz and xz?

Does anyone have any ideas?


Not sure, but see the box tilt large command. I you issue it before
a read_data command it allows you to define a box with arbitrary
tilt factors. That might help you debug what is going on.


Hi Steve,

Thanks for your information. The problem has been solved.