Dears all,

I am trying to create a model for Fe,PAO and MoS2.However,the MoS2’s atoms will scatter when relaxing the model.

I use the EAM potential for Fe,trappe-ua potential for PAO and sw potential for MoS2.I have tried several versions of sw potential，but all failed.

Here is my in.data.Can anyone help me correct it?

Thanks a lot.

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units metal #energy=eV

dimension 3

boundary p p p

atom_style full

neighbor 2.0 bin

neigh_modify every 1 delay 0 check yes

bond_style harmonic

angle_style harmonic

dihedral_style opls

read_data Layer2_hybrid3.data

#define groups

group PAO type 1 2 3

group MoS2 type 6 7 8

group Fe type 4 5

region Fe_up block INF INF INF INF 100 INF

group Fe_up region Fe_up

region Fe_down block INF INF INF INF 0 43

group Fe_down region Fe_down

#define fix&thermo&free layer

region upfix block INF INF INF INF 129 INF

group upfix region upfix

region upther block INF INF INF INF 114 129

group upther region upther

region downfix block INF INF INF INF INF 15

group downfix region downfix

region downther block INF INF INF INF 15 29

group downther region downther

group upfree subtract Fe_up upfix upther

group downfree subtract Fe_down downfix downther

group fix union upfix downfix

group ther union upther downther

group free union upfree downfree

group move subtract all upfix downfix

pair_style hybrid eam/fs sw lj/cut 14

#c=type1.2.3,Fe=type4,5,Mo=type6,S=type7,8

#epsilon=sqrt(epsilon1*epsilon2);sigma=0.5*(sigma1+sigma2)

pair_coeff 1 1 lj/cut 0.00844 3.75000 #c3-c3

pair_coeff 1 2 lj/cut 0.00578 3.85000 #c3-c2

pair_coeff 1 3 lj/cut 0.00270 4.21500 #c3-c1

pair_coeff 1 4 lj/cut 0.01577 2.97500 #c3-Fe

pair_coeff 1 5 lj/cut 0.01577 2.97500 #c3-Fe

pair_coeff 1 6 lj/cut 0.00453 3.23450 #c3-Mo

pair_coeff 1 7 lj/cut 0.01001 3.67250 #c3-s

pair_coeff 1 8 lj/cut 0.01001 3.67250 #c3-s

pair_coeff 2 2 lj/cut 0.00396 3.95000 #c2-c2

pair_coeff 2 3 lj/cut 0.00185 4.31500 #c2-c1

pair_coeff 2 4 lj/cut 0.01080 3.07500 #c2-Fe

pair_coeff 2 5 lj/cut 0.01080 3.07500 #c2-Fe

pair_coeff 2 6 lj/cut 0.00310 3.33450 #c2-Mo

pair_coeff 2 7 lj/cut 0.00686 3.77250 #c2-s

pair_coeff 2 8 lj/cut 0.00686 3.77250 #c2-s

pair_coeff 3 3 lj/cut 0.00086 4.68000 #c1-c1

pair_coeff 3 4 lj/cut 0.00504 3.44000 #c1-Fe

pair_coeff 3 5 lj/cut 0.00504 3.44000 #c1-Fe

pair_coeff 3 6 lj/cut 0.00145 3.69950 #c1-Mo

pair_coeff 3 7 lj/cut 0.00320 4.13750 #c1-s

pair_coeff 3 8 lj/cut 0.00320 4.13750 #c1-s

pair_coeff * * eam/fs /home/srf/software/lammps/potentials/Fe_mm.eam.fs NULL NULL NULL Fe Fe NULL NULL NULL #Fe-Fe

pair_coeff 4 6 lj/cut 0.00846 2.45950 #Fe-Mo

pair_coeff 4 7 lj/cut 0.01870 2.89750 #Fe-s

pair_coeff 4 8 lj/cut 0.01870 2.89750 #Fe-s

pair_coeff 5 6 lj/cut 0.00846 2.45950 #Fe-Mo

pair_coeff 5 7 lj/cut 0.01870 2.89750 #Fe-s

pair_coeff 5 8 lj/cut 0.01870 2.89750 #Fe-s

pair_coeff * * sw /home/srf/software/lammps/potentials/tmd.sw.mod NULL NULL NULL NULL NULL Mo S S

bond_coeff 1 19.513 1.54

bond_coeff 2 19.513 1.54

bond_coeff 3 19.513 1.54

bond_coeff 4 19.513 1.54

angle_coeff 1 2.69292 114

angle_coeff 2 2.69292 114

angle_coeff 3 2.69292 114

angle_coeff 4 2.69292 114

angle_coeff 5 2.69292 114

angle_coeff 6 2.69292 114

dihedral_coeff 1 0 0.03059393 -0.00587612 0.06819027

dihedral_coeff 2 0 0.03059393 -0.00587612 0.06819027

dihedral_coeff 3 0 0.03059393 -0.00587612 0.06819027

dihedral_coeff 4 0 0.03059393 -0.00587612 0.06819027

dihedral_coeff 5 0 0.03059393 -0.00587612 0.06819027

dihedral_coeff 6 0 0.03059393 -0.00587612 0.06819027

dihedral_coeff 7 0 0.03059393 -0.00587612 0.06819027

#min

fix 1 Fe_up setforce 0 0 0

fix 2 Fe_down setforce 0 0 0

minimize 1.0e-4 1.0e-6 100 1000

unfix 1

unfix 2

#run settings

compute myTther ther temp/partial 0 1 0

compute myTfree free temp/partial 0 1 0

compute fx downfix reduce sum fx

compute fz downfix reduce sum fz

velocity ther create 300 5643454 temp myTther loop local dist gaussian rot yes

velocity free create 300 567854 temp myTfree loop local dist gaussian rot yes

timestep 0.001 #time=ps

thermo 100

thermo_style custom step etotal c_myTther c_myTfree c_fx c_fz

thermo_modify flush yes

dump mydump1 all atom 100 dump.lammpstrj

fix MoS2_nvt MoS2 nvt temp 300.0 300.0 0.1

fix PAO_nvt PAO nvt temp 300.0 300.0 0.1

fix upther_nvt upther nvt temp 300.0 300.0 0.1

fix upfree_nvt upfree nvt temp 300.0 300.0 0.1

fix downther_nvt downther nvt temp 300.0 300.0 0.1

fix downfree_nvt downfree nvt temp 300.0 300.0 0.1

restart 10000 tmp.restart

run 1000000