Dear colleagues:
I’m having trouble calling the three-body potential while calculating silicate glass. Could you please help me identify where I went wrong? For simplicity, I’ve included only a portion of the script. Thank you!
---------------------Input script -------
units metal
units metal
dimension 3
boundary p p p
atom_style atom
neighbor 0.4 bin
neigh_modify delay 0 every 1 check yes
timestep 0.001
comm_modify cutoff 8.3
read_data basalt500.lmp (no problem)
pair_style threebody/table 12.0
pair_coeff * * threebody/table sp.3b Si NULL NULL NULL NULL NULL NULL NULL O
(Si, Al, Ca, ..., O only Si, O are considered)
---------------------Files of Potential -----------
O
Si
Si
4.0
1-1-1.table
ENTRY1
linear
10
###Pedone silicate three-body potential SiO2\n
ENTRY1
10 2.200 3.80 4.0
1 2.3 2.37777 0.0000 0 -2706.30 0.000000 0 -2706.30 5 0.0000 -30.033 0.0000 0.000000 0
2 2.3 2.3777 57.29577 -2657.086 0.00000 -2657.0864 ...............
......SAME.....