Creating Basis Atoms

Hello once again,

I am trying to have my simulation just create the 4 basis atoms that I am setting for my lattice. I am trying to do some energy simulations for 4-atom graphite.

The Code:

Create Atoms

lattice custom 1.00 a1 2.456 0 0 a2 -1.228 2.13696 0 a3 0 0 6.696 basis 0.0 0.0 0.0 basis 0.0 0.0 0.5 basis 0.33 0.66 0.025 basis 0.66 0.33 0.525

region space block 0 1 0 1 0 1

create_box 1 space

create_atoms 1 box basis 1 1

create_atoms 1 box basis 2 1

create_atoms 1 box basis 3 1

create_atoms 1 box basis 4 1

mass 1 12

Thank you,

Philip Chrostoski

PhD Candidate

Department of Physics and Astronomy

Center for Nanoscience

University of Missouri - St. Louis

… and what is your question?

axel

Hello Axel,

This will create 8 atoms 4 times not just create my 4 basis atoms. Sorry I forgot to add that piece.

Thanks again,

Philip Chrostoski

PhD Candidate

Department of Physics and Astronomy

Center for Nanoscience

University of Missouri - St. Louis

please read the documentation of create_atoms carefully. the basis keyword allows to change the atom type of a specific basis atom, if it is different from the first argument. create_atoms box will always fill the entire box with atoms according to the current lattice setting. since you want the same atom type for everything, you should not need the basis keyword at all.

axel.