Dear all,
I am attempting to simulate a MOF with a triclinic box and have encountered the following warning:
triclinic box = (0 0 0) to (62.8399 54.42095 51.308563) with tilt (31.41995 31.41995 18.140317)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently.
My LAMMPS version is: LAMMPS (7 Feb 2024 - Update 1)
The parameters for my box are as follows:
0.000000 62.839900 xlo xhi
0.000000 54.420950 ylo yhi
0.000000 51.308563 zlo zhi
31.419950 31.419950 18.140317 xy xz yz
The cell lengths are:
- a: 62.8399
- b: 62.8399
- c: 62.8399
And the cell angles are:
- alpha: 60
- beta: 60
- gamma: 60
Initially, I considered transforming the triclinic box to orthogonal. As suggested here, I can’t.
Upon further investigation, I discovered in the LAMMPS documentation that the xy and xz tilt factors should not exceed half the distance of the parallel box length, here, xy, xz < 31.41995.
I also explored discussions on similar issues here and here, where it was suggested to build a supercell by replicating the unit cell and adjusting the tilt factor. However, I’m puzzled as to how this would resolve the problem. My understanding is that using the replicate command copies the unit cell in three directions, without altering its structure.
I attempted to use “replicate 2 1 1” and “replicate 3 3 3”, but they did not solve the issue.
As geometry is not my forte, I would appreciate it if you could explain how to choose the replicate parameters and why changing the tilt factor is necessary. Alternatively, if you could suggest a book or website where I could learn more about this topic, it would be greatly appreciated.
Below are my input files.
data.MIL-101-primitive (1.4 MB)
in.MIL-101-primitive (664 Bytes)
Thank you,
Best regards,
JIANG