Hello
I have tried to fix the composition with few changes in set command as was suggested as when i was trying to import the data files there was some problem in the coordinates now iam able to fix it when i use the set command and obtain my desired composition but in my logfile it shows a warning saying "Too many common neighbors in CNA n times (. . /compute _cna_atom.cpp:351)."So in this regard i would like to know whether is it okay to continue with the simulation or this will effect my results drastically
The following is my inputscript :
clear
units metal
dimension 3
processors 3 3 2
boundary p p p
atom_style atomic
atom_modify map array
---------- Create Atoms ---------------------
lattice fcc 3.7
region box block 0 10 0 10 0 10 units lattice
create_box 4 box
lattice fcc 3.7 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 4 box
set region box type/fraction 3 0.5 12345
set type 4 type/fraction 2 0.5 1
set type 3 type/fraction 1 0.5 7214165
---------- Define Interatomic Potential ---------------------
pair_style eam/alloy
pair_coeff * * CoFeNiPd.set Co Fe Ni Pd
neighbor 2.0 bin
neigh_modify every 1 check yes
#neigh_modify delay 10 every 1 check yes page 10000000 one 50000
timestep 0.002 #from jafray 0.002 picometers
velocity all create 2300 12345 mom yes rot yes
---------- calculatingcentro symmetry to know whether the atom is distorted or not---------------------
compute csym all centro/atom fcc
compute peratom all pe/atom
compute pattern all cna/atom 3.414
#reset_timestep 0
thermo 1000
thermo_style custom step temp etotal ke pe lx ly lz press pxx pyy pzz enthalpy
#thermo_modify lost ignore
---------- Run Minimization ---------------------
dump 3 all custom 5000 dump.f* id type x y z vx vy vz fx fy fz c_csym c_peratom c_pattern
fix 3 all npt temp 2300 2300 0.2 iso 0 0 2
run 5000000
undump 3
unfix 3
write_data st10homo.dat
write_restart st10homo.rest
dump 4 all custom 10000 dump.f* id type xs ys zs c_csym c_peratom c_pattern
dump_modify 4 element Co Fe Ni Pd
fix 4 all npt temp 2300 300 0.2 iso 0 0 2
run 100000000
undump 4
unfix 4
write_data st10p2300to300.dat
write_restart st10p2300to300.rest
dump 5 all custom 2500000 dump.f* id type xs ys zs c_csym c_peratom c_pattern
dump_modify 5 element Co Fe Ni Pd
fix 5 all npt temp 300 300 0.2 iso 0 0 2
run 2500000
undump 5
unfix 5
write_data st300homo.dat
write_restart st300homo.rest
please find the output of the program as attachment
4000output.docx (6.84 KB)