Dear all,
A have some question about the lattice command that is mentioned below for creating BCT
bct5 unit cell
lattice custom 3.448 &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.5 0.5 0.397 &
basis 0.0 0.0 0.0
region box block 0.0 6.0 0.0 6.0 0.0 4.0
create_box 1 box
create_atoms 1 box basis 1 1
pair_style eam/alloy
pair_coeff * * …/…/potentials/Al_mishin.eam.alloy Al
Dear all,
I have some questions about the lattice command that is mentioned below for creating BCT(written by Suleiman)
bct5 unit cell
lattice custom 3.448 &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.5 0.5 0.397 &
basis 0.0 0.0 0.0
region box block 0.0 6.0 0.0 6.0 0.0 4.0
create_box 1 box
create_atoms 1 box basis 1 1
pair_style eam/alloy
pair_coeff * * …/…/potentials/Al_mishin.eam.alloy Al
- I want to know that how these numbers(3.448 & .397) are calculated?(lattice constant for Al that is FCC is 4.05)
- where can I find the potential that is used for Al ( Al_mishin.eam.alloy)?
It would be grateful if you help me,
The EAM doc page lists WWW sites that archive EAM potentials.
Re: the lattice command - I suggest you ask Suleiman how
he came up with it.
Steve