Hello everyone,
I am new to LAMMPS and attempting semi grand canonical simulations in Fe bulk with 0.1% phosphorus impurity, at 600K. The input script looks as follows
variable T equal 600
units metal
dimension 3
boundary p p p
atom_style atomic
read_data Fe-P_bulk.lmp # 0.1 % P with total of 16000 atoms (Fe+P)
pair_style meam
pair_coeff * * FeP.library.meam Fe P FePparameter.meam Fe P
fix 1 all box/relax iso 0.0001 vmax 0.1 nreset 10
thermo 10
thermo_style custom step temp pxx pyy pzz press pe etotal lx ly lz
minimize 1.0e-12 1.0e-12 100000 100000
unfix 1
velocity all create $T 825577 mom yes rot no
reset_timestep 0
fix 2 all npt temp $T $T 0.1 iso 0.0 0.0 0.1
run 100000
unfix 2
fix 3 all nvt temp $T $T 0.1
run 100000
unfix 3
dump 2 all custom 10 dump.semiGC id type xu yu zu
dump_modify 2 append yes
reset_timestep 0
timestep 0.001
fix 4 all atom/swap 1 2000 12345 $T semi-grand yes types 1 2 mu 0.75 0.0
run 10000
I repeat this simulation for different Δmu values at 600K. But all simulations show that the number of P atoms (P at. concentration) remains unchanged. In fact plot of at.% of P vs Δmu is supposed to be linear. Anything wrong with my input script? Can anyone here please help me? Thank you in advance.
Praveen
LTH
Lund, Sweden