Dear All
I have some problem for running lammps code for CaCO3 (calcite). I find position for each atom in that box and also I used pair potential parameter ibut when I run program I see some errors. I want to find thermal conductivity from green kubo formalism. I have used this code for alloys and I did not have any problem (but I used read data for alloys that I don’t have here for ionic material.
units metal
atom_style full
variable a equal 4.990
variable b equal 4.990
variable c equal 17.060
variable 1_3 equal 1.0/3.0
variable 2_3 equal 1.0/3.0
variable 5_6 equal 5.0/6.0
variable 1_6 equal 1.0/6.0
variable 1_4 equal 1.0/4.0
variable 3_4 equal 3.0/4.0
variable 1_12 equal 1.0/12.0
variable 5_12 equal 5.0/12.0
variable 7_12 equal 7.0/12.0
variable 11_12 equal 11.0/12.0
variable s equal 0.257
lattice custom 1.0 a1 $a 0 0 a2 0 $b 0 a3 0 0 c basis 0 0 0 basis {2_3} {1_3} {1_3}…
dimension 3
boundary p p p
region box block 0 8 0 8 0 8
create_box 3 box
create_atoms 1 box basis 1 1 basis…
Set masses
variable MA equal 40.078 # Ca
variable MB equal 12.0107 # C
variable MC equal 15.9994 # O
mass 1 {MA}
mass 2 {MB}
mass 3 ${MC}
Create groups
group Ca type 1 #A for cations
#group CO3 type 2 3 #C for anions
group C type 2 #A for cations
group O type 3 #A for cations
Set charges
set group Ca charge 2
set group C charge +1.343539
set group O charge -1.114513
variable V equal vol
variable dt equal 0.0015
variable T equal 100
variable P equal 0.0
variable kB equal 8.6173423e-5 # [eV/K] Boltzman constant
variable eV2J equal 1.60217646e-19
variable A2m equal 1.0e-10
variable ps2s equal 1.0e-12
variable convert equal {eV2J}/{A2m}/${ps2s}
variable NBR equal 1000000 # barostating run
variable NER equal 1000000 # equilibrization run
variable NPR equal 2000000 # production run
variable NBRave equal round({NBR}/2)
variable NERave equal round({NER}/2)
variable NPRave equal round(${NPR}/2)
variable NCL equal 1000 # correlation length
variable NSI equal 1 # sample interval
variable NDI equal {NCL}*{NSI} # dump interval
…
Buckingham Potential
pair_style buck/coul/long 10.0
pair_coeff 1 3 1550 .297 0.0
pair_style buck/coul/long 15.0
pair_coeff 3 3 16732 0.213 3.47
kspace_style ewald 1.0e-4
Morse Potential
pair_style morse 2.5
pair_coeff 2 3 4.71 3.8 1.18
Three Body Potential
angle_style hybrid harmonic
angle_coeff 1 harmonic 1.69 120.0
ERROR: Numeric index is out of bounds (force.cpp:666)