Hi,
I am trying to equilibrate two structures HCP (zinc) and BCC(Fe) in which the lower block is iron and the upper block is zinc. First I did with the two structures seperately and it is getting equilibrated. But when i tried with Fe-Zn they are not equilibrating. What may be the reason?
this is my code…
echo both
units metal
boundary p p p
atom_style atomic
lattice bcc 2.86
region box block 0 100 0 100 0 100 units box
region lower block 10 54 10 22 10 25 units box
create_box 2 box
create_atoms 1 region lower units box
lattice hcp 2.66
region upper block 10 54 22 30 10 25 units box
create_atoms 2 region upper units box
pair_style hybrid eam/fs morse 5 erkoc 2
pair_coeff * * eam/fs …/shear/Fe_mm.eam.fs Fe Fe
pair_coeff 2 2 morse 0.091552277 2.17861958 2.65552272
pair_coeff 1 2 erkoc 2
mass 1 55.845
mass 2 65
neighbor 2 multi
neigh_modify delay 5
compute new3d all temp
velocity all create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 all temp/rescale 1 300 300 .04 1
thermo 50
min_style sd
minimize 1.0e-1 1.0e-3 1000 10000
thermo_style custom step temp pe ke etotal press vol
dump 1 all atom 500 dump.3fe-znnve.lammpstrj
log log.3fe-ZNNVE300
timestep 0.001
run 400000
Thanks
dinesh
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I think this line:
pair_coeff * * eam/fs ../shear/Fe_mm.eam.fs Fe Fe
should be
pair_coeff * * eam/fs ../shear/Fe_mm.eam.fs Fe NULL
but I don't know if it will make any difference.
When you say it doesn't equilibrate, what do you mean?
Steve