Dear All,
I would like to create 4H-SiC structure.
Why the shown chemical bonds are wrong in the ovito?
Do I miss anything?
My code is as follows
units metal
dimension 3
boundary p p p
atom_style atomic
neighbor 1.0 bin
neigh_modify delay 5 check yes
lattice custom 1.8 &
a1 0.5 -0.86602540 0.0 &
a2 0.5 0.86602540 0.0 &
a3 0.0 0.0 1.204 &
basis 0.0 0.0 0.0 &
basis 0.66666667 0.33333333 0.85510588
region box block 0 3.0 0 3.0 0 3.0
create_box 2 box
create_atoms 2 box basis 1 1 basis 2 2
mass 1 12.011 #type 1 = Si
mass 2 28.085 #type 2 = C
velocity all create 300.0 43454 dist gaussian mom yes
fix 1 all nvt temp 300.0 300.0 0.005
/// FORCE FIELD START ///
pair_style tersoff
pair_coeff * * SiCC.txt Si C
/// FORCE FIELD END ///
neighbor 0.3 bin
neigh_modify every 5 delay 0 check yes
thermo 200
timestep 0.001
thermo_style custom step time pe ke press temp
compute 3 all pe/atom
compute 4 all ke/atom
#compute 5 all coord/atom 1.0
dump 1 all atom 1 dump.melt #id xs ys zs c_3 c_4
variable tstep equal “time”
variable TT equal “temp”
variable Pe equal “pe/atoms”
variable Ke equal “ke/atoms”
variable Co equal “coord/atoms”
variable pervolume equal “vol/atoms”
variable tstep equal “time”
run 1
Thank you very much.
Best Regards,
Ryan
林忠豪 Ryan Lin
機械資深工程師 Mechanical Senior Engineer
董事長暨總經理室 Chairman & President Office (CPO)
漢民科技股份有限公司 Hermes-Epitek Corp.
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SiCC.txt (1.72 KB)