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[lammps-users] Reg. anatase nanorod structure stabilization
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[lammps-users] Reg. anatase nanorod structure stabilization

From: ABHINAV SHUKLA <as37@...7325...>
Date: Thu, 12 Apr 2018 02:32:56 +0530

Dear all,

I am trying to stabilize a cross nanorod system of anatase. However during equilibration atoms are getting off the nanorods (screenshots attached for reference). It would be of great help if somebody can explain the reason behind it. 

Following is the input script:

dimension 3
units metal
atom_style full
newton on
boundary p s p 

region simbox block -300 300 -300 300 -100 300
create_box      2 simbox 
read_data add append 
read_data add append

set type 1 charge 2.196
set type 2  charge -1.098

#------------int​​eratomic potential
pair_style buck/coul/cut 8.0
pair_coeff   1 1   31393.4364 0.154 5.2929
pair_coeff   1 2   17106.4193 0.194 12.7031
pair_coeff   2 2   11886.2131 0.234 30.4873

neighbor 2.0 bin 
neigh_modify every 1 delay 0 check yes

timestep 0.001
thermo 100
thermo_style custom step cpu temp ke pe etotal pyy lx ly lz
dump config all custom 200 anatase.config.* id type x y z vx vy vz
dump_modify config format line "%8d %5d %25.18g %25.18g %25.18g %20.13g %20.13g %20.13g"

velocity all create 300 12345 mom yes rot no

fix 2 all nvt temp 300.0 300.0 1.0
run 50000
unfix 2

fix 1 all npt temp 300.0 300.0 0.1 x 1.0 1.0 1.0 z 1.0 1.0 1.0
run 50000
unfix 1

fix 3 all nve
run 50000
unfix 3

Thanks & Regards,
Abhinav Shukla

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