Dear All,
I am trying to calculate the thermal conductivity of Li2O. I have the input file as below. The problem is I can’t get a linear temperature profile , even worse the atoms are not viberating at all in VMD. Shall I exchange the KE more frequently or any other mistake I have made?
Thanks in advance for your valuable help
#Li2O simulation
#Initialization
atom_style charge
units metal
dimension 3
newton on on
boundary p p p
#atom definition
lattice custom 2.303 a1 0.0 1.0 1.0 a2 1.0 0.0 1.0 a3 1.0 1.0 0.0 basis 0.0 0.0 0.0 #O lattice
region myregion block 0 5 0 5 0 25 units lattice
create_box 2 myregion
create_atoms 2 box basis 1 2
lattice custom 2.303 a1 0.0 1.0 1.0 a2 1.0 0.0 1.0 a3 1.0 1.0 0.0 basis 0.25 0.25 0.25 basis 0.75 0.75 0.75 #Li lattice
create_atoms 1 box basis 1 1
group Li_ions type 1
group O_ions type 2
mass 1 6.94
mass 2 15.9994
set group Li_ions charge 1
set group O_ions charge -2
#setting
kspace_style ewald 1.0e-6
pair_style buck/coul/long 10
#Alex’s potential
pair_coeff * * 0 0.3010 0
pair_coeff 1 2 828.01 0.2793 0
pair_coeff 2 2 9547.96 0.2192 32
timestep 0.001
velocity all create 293.0 8792 dist gaussian units box
fix flux all thermal/conductivity 1 z 24 swap 1000
compute ke all ke/atom
variable temp atom c_ke[]/0.0001292355
fix 2 all ave/spatial 2 10 100 z 0.0 5 v_temp file tmp.profile units box
thermo_style custom step temp press vol ke f_flux
thermo 100
dump mydump all xyz 10 dumpfile.xyz
run 1000