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)