Hello,
I want to calculate the lattice constant at different temperature. The temperature increases then decreases and does not reach the requested value, I do not know when I will stop my simulation
Any Help!
units metal
dimension 3
boundary p p p
atom_style atomic
read_data sd
#group delete id 647
#delete_atoms group delete
pair_style polymorphic
pair_coeff * * InGaN_sw.poly N Ga In
#pair_style sw
#pair_coeff * * GaN.sw Ga N
neighbor 2.0 bin
neigh_modify delay 10 check yes
timestep 0.000001
compute new all temp
velocity all create 0.01 12345 temp new
#fix F1 all box/relax iso 0 vmax 0.01 fixedpoint 0 0 0
fix 1 all npt temp 500 500 0.1 iso 0.0 0.0 1
thermo 100
thermo_style custom step ke etotal temp vol lx ly lz
dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
#min_style cg
#minimize 1.0e-10 1.0e-10 5000 10000
restart 80000 file.restart
run 1000000
sd (25.7 KB)