# ------------ Variables definition -----------------------------------------
variable a equal 4.04527 # Al lattice parameter - FCC
variable b equal 4.3484 # SiC lattice parameter - diamond cubic material
variable c equal $a+$b
variable d equal 10*$c
variable e equal $a*10
variable f equal $b*10
#-------------- Crystal Structure definition ------------------------------
region whole block 0 $d 0 $d 0 $d units box
create_box 3 whole
lattice fcc $a orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 spacing 1 1 1 origin 0 0 0
region box block 0 $e 0 $e 0 $e units box
create_atoms 1 region box
lattice diamond $b orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 spacing 1 1 1
region box2 block $e $d $e $d $e $d units box
create_atoms 2 region box2
set type 2 type/fraction 3 0.5 34567
#------------ Defining the interaction between potentials ----------------
pair_style hybrid/overlay eam/fs tersoff
pair_style eam/fs
pair_coeff * * Al_mm.eam.fs Al NULL NULL
pair_style tersoff
pair_coeff * * SiC.tersoff NULL Si C
#------------ Relaxing the structure -------------------------------------------------------
minimize 1e-25 1e-25 10000 10000
write_data 1.data
# ---------------- Error after running the program ----------------------
ERROR: All pair coeffs are not set (../pair.cpp:236)
Last command: minimize 1e-25 1e-25 10000 10000
All pair coeffs are not set ---- why I am getting this error???
You must specify the interaction between Al and SiC. Also, normally the pair_style only has to be specified once.
I will try something like
pair_style hybrid eam/fs tersoff lj/cut 3.0
pair_coeff * * Al_mm.eam.fs Al NULL NULL
pair_coeff * * SiC.tersoff NULL Si C
pair_coeff 1 2 .....
pair_coeff 1 3 .....
The LJ parameters you need to survey from the literature.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms