Run LAMMPS with an exported LAMMPS input file

[jeong9090]

Hi,

I tried to run LAMMPS with LAMMPS input file which was exported by VNL academic version.

I build graphene on Cu structure with their unit cells.

I have two questions.

First one is the interface distance between two materials.

After I made the interface of two materials like the first picture,  the smallest interatomic distance was 27A and z value was 0.

If I want to make the interface with 3A between two materials, is it correct to put -24.0 as z value as the first picture?

My second question is the primitive vector value like the second picture.

With this structure having negative B-Y value, LAMMPS input file showed an error because it yhi value is smaller than ylo value as shown the 2nd.

I'd really appreciate it if you give me some comments to solve this problem.

Thanks,

Jaeyoung Jeong

[Julian Schneider]

If I want to make the interface with 3A between two materials, is it correct to put -24.0 as z value as the first picture?

Yes, that should do it.

With this structure having negative B-Y value, LAMMPS input file showed an error because it yhi value is smaller than ylo value as shown the 2nd.

I think this would be fixed if you edit the LAMMPS file to use ylo -211 and yhi 0, or, if that does not work, to ylo 0 and yhi 211. This would shift the origin of the cell, but then you'd probably also need to change the sign of the xy value in the LAMMPS file  from -121 to 121.. But please double check that the structure in LAMMPS is still the correct one. after this change.