Dear all,
I am currently having problems with coding the pair_coeff for the pair_style hybrid. I am trying to simulate Graphene-coated Iron. When I code the following:
pair_style hybrid tersoff eam/fs airebo 3.0
pair_coeff 1 1 airebo CH.airebo C NULL
pair_coeff 2 2 eam Fe_p1.eam.fs NULL Fe
pair_coeff 1 2 tersoff FeC.terseoff C Fe
It returns with "ERROR: Incorrect args for pair coefficients (…/pair_airebo.cpp:166)” But if I follow the format for pair_coeff as seen in the manual like so:
pair_style hybrid tersoff eam/fs airebo 3.0
pair_coeff 1 1 CH.airebo C NULL
pair_coeff 2 2 Fe_p1.eam.fs NULL Fe
pair_coeff 1 2 FeC.terseoff C Fe
It returns with “ERROR: Pair coeff for hybrid has invalid style (…/pair_hybrid.cpp:349)”.
So how can I overcome this problem? Below is the entire code if it helps. Note that the file Graphene_Input.txt specifies the size of the simulation box, the type of atoms (therefore the atoms should be defined) and the position of the atoms in the Graphene lattice.
log log.fullrun2
units metal
atom_style atomic
boundary p p p
newton on
dimension 3
read_data Graphene_Input.txt
region 1 block 6.255000 36.140000 7.222652 40.928361 65 65 side out
region 2 block 6.255000 36.140000 7.222652 40.928361 65 65 side in
lattice bcc 2.870
region 3 block 0 48 0 48 0 48 side in
create_atoms 2 region 3
pair_style hybrid tersoff eam/fs airebo 3.0
pair_coeff 1 1 airebo CH.airebo C NULL
pair_coeff 2 2 eam Fe_p1.eam.fs NULL Fe
pair_coeff 1 2 tersoff FeC.terseoff C Fe
timestep 0.001
thermo_style custom step pe etotal
thermo 10
restart 50000 NICYCLESTAT.STA
dump Graphene all xyz 10 Graphene.xyz
fix 2 all nve
velocity all create 50.0 12478 dist gaussian
run 3000
write_restart equilibrated.start
#————————————PKA—————————————
timestep 0.0001
group PKA id 240
velocity PKA set 195.2455968 -338.1752936 0 #18eV
run 7000
Thanks in advance!
Best Regards,
Amelia