Slab creation

I am new user of LAMMPS and I want to creat a fcc slab of Gold nanoparticle for 520 surface (Au520), if you can help me in this, just let me know how can I creat slab in lammps.

I have generated bulk structure but dont know about slab creation.

Thanks!

Ali

You should use lattice command orient keyword to orient the (520) surface
along one of the principal axes, then use change_box command to create a
vacuum.

Ray

Dear Ray,

Ca you please check the attached input file and let me know where I am wrong.

I want to creat 520 slab but dont know how to use orient command, I know in one direction I have to put 520 but what about others two and also latter how to use change box command.

Can you please correct this input file.

Thanks!

Best,
Ali

lammps.in (635 Bytes)

Dear Ray,

Ca you please check the attached input file and let me know where I am
wrong.

​sorry, but this is not a input script debugging service. ​

I want to creat 520 slab but dont know how to use orient command, I know
in one direction I have to put 520 but what about others two and also
latter how to use change box command.

​the command syntax for each LAMMPS command is described in the input. if
you have difficulties understanding it, make experiments and visualize the
result. start with a simple system and gradually make it more complex until
you reach the state you want. ​

if you feel that LAMMPS doesn't work as advertised, please provide a test
example demonstrating the faulty behavior and explain why you think so.

axel.

Hi,

I want to creat 520 slab for Au in z direction, I used 5 2 0 in z but what should I put for other two axes (x, y). How we calculate this?

lattice fcc 4.08 orient x 0 0 0 orient y 0 0. 0 orient z 5 2 0

Thanks!

Hi,

I want to creat 520 slab for Au in z direction, I used 5 2 0 in z but what
should I put for other two axes (x, y). How we calculate this?

​this is not calculated but set. have a look at an introductory text book
on crystallo​graphy, please.